data_6918 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for CRC-N (algal centrin N-term) ; _BMRB_accession_number 6918 _BMRB_flat_file_name bmr6918.str _Entry_type original _Submission_date 2005-12-06 _Accession_date 2005-12-06 _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 Sheehan Jonathan H. . 2 Bunick Christopher G. . 3 Hu Haitao . . 4 Fagan Patricia A. . 5 Meyn Susan M. . 6 Chazin Walter J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 559 "13C chemical shifts" 384 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-29 original author . stop_ _Original_release_date 2007-01-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the N-terminal Calcium Sensor Domain of Centrin Reveals the Biochemical Basis for Domain-Specific Function ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16317001 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sheehan Jonathan H. . 2 Bunick Christopher G. . 3 Hu Haitao . . 4 Fagan Patricia A. . 5 Meyn Susan M. . 6 Chazin Walter J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 281 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2876 _Page_last 2881 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ca2+/CRC-N _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'N-terminal domain of caltractin' $CRC-N 'CALCIUM (II) ION' $CA 'CALCIUM (II) ION' $CA stop_ _System_molecular_weight 10782 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details 'calcium-loaded N-terminal domain of CRC-N (algal centrin)' save_ ######################## # Monomeric polymers # ######################## save_CRC-N _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CRC-N _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; GSMSYKAKTVVSARRDQKKG RVGLTEEQKQEIREAFDLFD TDGSGTIDAKELKVAMRALG FEPKKEEIKKMISEIDKDGS GTIDFEEFLTMMTAKM ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 SER 5 TYR 6 LYS 7 ALA 8 LYS 9 THR 10 VAL 11 VAL 12 SER 13 ALA 14 ARG 15 ARG 16 ASP 17 GLN 18 LYS 19 LYS 20 GLY 21 ARG 22 VAL 23 GLY 24 LEU 25 THR 26 GLU 27 GLU 28 GLN 29 LYS 30 GLN 31 GLU 32 ILE 33 ARG 34 GLU 35 ALA 36 PHE 37 ASP 38 LEU 39 PHE 40 ASP 41 THR 42 ASP 43 GLY 44 SER 45 GLY 46 THR 47 ILE 48 ASP 49 ALA 50 LYS 51 GLU 52 LEU 53 LYS 54 VAL 55 ALA 56 MET 57 ARG 58 ALA 59 LEU 60 GLY 61 PHE 62 GLU 63 PRO 64 LYS 65 LYS 66 GLU 67 GLU 68 ILE 69 LYS 70 LYS 71 MET 72 ILE 73 SER 74 GLU 75 ILE 76 ASP 77 LYS 78 ASP 79 GLY 80 SER 81 GLY 82 THR 83 ILE 84 ASP 85 PHE 86 GLU 87 GLU 88 PHE 89 LEU 90 THR 91 MET 92 MET 93 THR 94 ALA 95 LYS 96 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-01 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 6820 Caltractin 100.00 96 100.00 100.00 1.08e-59 PDB 2AMI "Solution Structure Of The Calcium-loaded N-terminal Sensor Domain Of Centrin" 100.00 96 100.00 100.00 1.08e-59 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 30 13:46:04 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CRC-N 'green algae' 3055 Eukaryota Viridiplantae Chlamydomonas reinhardtii 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 $CRC-N 'recombinant technology' 'E. coli' . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CRC-N 1 mM . . '[U-13C; U-15N]' CaCl2 . mM 5 10 . Tris-d11 25 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_CBCANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_(H)CC(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH _Sample_label $sample_1 save_ save_H(CCCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCCO)NH _Sample_label $sample_1 save_ save_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label $sample_1 save_ save_1H_COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H COSY' _Sample_label $sample_1 save_ save_1H_2-quantum_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 2-quantum' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '5-10 mM CaCl2; 25mM Tris-d11' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'N-terminal domain of caltractin' _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 GLY HA2 H 3.90 0.03 1 2 1 1 GLY HA3 H 3.90 0.03 1 3 1 1 GLY CA C 43.40 0.40 1 4 2 2 SER HA H 4.53 0.03 1 5 2 2 SER HB2 H 3.90 0.03 1 6 2 2 SER HB3 H 3.90 0.03 1 7 2 2 SER CA C 58.45 0.40 1 8 2 2 SER CB C 63.90 0.40 1 9 3 3 MET HA H 4.53 0.03 1 10 3 3 MET HB2 H 2.02 0.03 1 11 3 3 MET HB3 H 2.02 0.03 1 12 3 3 MET HG2 H 2.57 0.03 1 13 3 3 MET HG3 H 2.57 0.03 1 14 3 3 MET HE H 2.09 0.03 1 15 3 3 MET CA C 55.60 0.40 1 16 3 3 MET CB C 32.90 0.40 1 17 3 3 MET CG C 32.20 0.40 1 18 3 3 MET CE C 17.10 0.40 1 19 4 4 SER HA H 4.53 0.03 1 20 4 4 SER HB2 H 3.90 0.03 1 21 4 4 SER HB3 H 3.90 0.03 1 22 4 4 SER CA C 58.45 0.40 1 23 4 4 SER CB C 63.65 0.40 1 24 5 5 TYR H H 8.17 0.03 1 25 5 5 TYR HA H 4.53 0.03 1 26 5 5 TYR HB2 H 3.03 0.03 1 27 5 5 TYR HB3 H 3.03 0.03 1 28 5 5 TYR HD1 H 7.22 0.03 3 29 5 5 TYR HE1 H 6.92 0.03 3 30 5 5 TYR CA C 58.40 0.40 1 31 5 5 TYR CB C 38.70 0.40 1 32 5 5 TYR N N 122.60 0.20 1 33 6 6 LYS H H 8.04 0.03 1 34 6 6 LYS HA H 4.21 0.03 1 35 6 6 LYS HB2 H 1.71 0.03 2 36 6 6 LYS HB3 H 1.79 0.03 2 37 6 6 LYS HG2 H 1.35 0.03 1 38 6 6 LYS HG3 H 1.35 0.03 1 39 6 6 LYS HD2 H 1.64 0.03 1 40 6 6 LYS HD3 H 1.64 0.03 1 41 6 6 LYS HE2 H 2.98 0.03 1 42 6 6 LYS HE3 H 2.98 0.03 1 43 6 6 LYS CA C 56.31 0.40 1 44 6 6 LYS CB C 33.01 0.40 1 45 6 6 LYS CG C 24.69 0.40 1 46 6 6 LYS CD C 29.06 0.40 1 47 6 6 LYS CE C 41.90 0.40 1 48 6 6 LYS N N 123.03 0.20 1 49 7 7 ALA H H 8.18 0.03 1 50 7 7 ALA HA H 4.21 0.03 1 51 7 7 ALA HB H 1.43 0.03 1 52 7 7 ALA CA C 52.94 0.40 1 53 7 7 ALA CB C 19.05 0.40 1 54 7 7 ALA N N 124.57 0.20 1 55 8 8 LYS H H 8.26 0.03 1 56 8 8 LYS N N 119.92 0.20 1 57 9 9 THR H H 8.07 0.03 1 58 9 9 THR HA H 4.31 0.03 1 59 9 9 THR HB H 4.20 0.03 1 60 9 9 THR HG2 H 1.21 0.03 1 61 9 9 THR CA C 62.50 0.40 1 62 9 9 THR CB C 69.70 0.40 1 63 9 9 THR CG2 C 21.65 0.40 1 64 9 9 THR N N 115.74 0.20 1 65 10 10 VAL H H 8.13 0.03 1 66 10 10 VAL HA H 4.14 0.03 1 67 10 10 VAL HB H 2.13 0.03 1 68 10 10 VAL HG1 H 0.97 0.03 1 69 10 10 VAL HG2 H 0.97 0.03 1 70 10 10 VAL CA C 62.92 0.40 1 71 10 10 VAL CB C 32.60 0.40 1 72 10 10 VAL CG1 C 21.20 0.40 1 73 10 10 VAL CG2 C 21.20 0.40 1 74 10 10 VAL N N 122.93 0.20 1 75 11 11 VAL H H 8.17 0.03 1 76 11 11 VAL HA H 4.20 0.03 1 77 11 11 VAL HB H 2.13 0.03 1 78 11 11 VAL HG1 H 0.97 0.03 1 79 11 11 VAL HG2 H 0.97 0.03 1 80 11 11 VAL CA C 62.90 0.40 1 81 11 11 VAL CB C 32.85 0.40 1 82 11 11 VAL CG1 C 21.00 0.40 1 83 11 11 VAL CG2 C 21.00 0.40 1 84 11 11 VAL N N 122.93 0.20 1 85 12 12 SER H H 8.31 0.03 1 86 12 12 SER HA H 4.42 0.03 1 87 12 12 SER HB2 H 3.84 0.03 1 88 12 12 SER HB3 H 3.84 0.03 1 89 12 12 SER CA C 58.55 0.40 1 90 12 12 SER CB C 63.62 0.40 1 91 12 12 SER N N 119.03 0.20 1 92 13 13 ALA H H 8.26 0.03 1 93 13 13 ALA HA H 4.37 0.03 1 94 13 13 ALA HB H 1.44 0.03 1 95 13 13 ALA C C 177.59 0.40 1 96 13 13 ALA CA C 52.90 0.40 1 97 13 13 ALA CB C 19.20 0.40 1 98 13 13 ALA N N 126.03 0.20 1 99 14 14 ARG H H 8.21 0.03 1 100 14 14 ARG HA H 4.34 0.03 1 101 14 14 ARG HB2 H 1.80 0.03 2 102 14 14 ARG HB3 H 1.90 0.03 2 103 14 14 ARG HG2 H 1.66 0.03 1 104 14 14 ARG HG3 H 1.66 0.03 1 105 14 14 ARG HD2 H 3.25 0.03 1 106 14 14 ARG HD3 H 3.25 0.03 1 107 14 14 ARG CA C 56.32 0.40 1 108 14 14 ARG CB C 30.70 0.40 1 109 14 14 ARG CG C 27.11 0.40 1 110 14 14 ARG CD C 43.33 0.40 1 111 14 14 ARG N N 119.71 0.20 1 112 15 15 ARG H H 8.39 0.03 1 113 15 15 ARG HA H 4.34 0.03 1 114 15 15 ARG HB2 H 1.82 0.03 2 115 15 15 ARG HB3 H 1.90 0.03 2 116 15 15 ARG HG2 H 1.66 0.03 1 117 15 15 ARG HG3 H 1.66 0.03 1 118 15 15 ARG HD2 H 3.23 0.03 1 119 15 15 ARG HD3 H 3.23 0.03 1 120 15 15 ARG C C 176.04 0.40 1 121 15 15 ARG CA C 56.50 0.40 1 122 15 15 ARG CB C 30.77 0.40 1 123 15 15 ARG CG C 27.02 0.40 1 124 15 15 ARG CD C 43.38 0.40 1 125 15 15 ARG N N 122.00 0.20 1 126 16 16 ASP H H 8.36 0.03 1 127 16 16 ASP HA H 4.62 0.03 1 128 16 16 ASP HB2 H 2.71 0.03 1 129 16 16 ASP HB3 H 2.71 0.03 1 130 16 16 ASP C C 176.22 0.40 1 131 16 16 ASP CA C 54.32 0.40 1 132 16 16 ASP CB C 41.03 0.40 1 133 16 16 ASP N N 120.87 0.20 1 134 17 17 GLN H H 8.25 0.03 1 135 17 17 GLN HA H 4.33 0.03 1 136 17 17 GLN HB2 H 2.02 0.03 2 137 17 17 GLN HB3 H 2.19 0.03 2 138 17 17 GLN HG2 H 2.40 0.03 1 139 17 17 GLN HG3 H 2.40 0.03 1 140 17 17 GLN HE21 H 7.54 0.03 9 141 17 17 GLN HE22 H 6.87 0.03 9 142 17 17 GLN C C 176.08 0.40 1 143 17 17 GLN CA C 56.20 0.40 1 144 17 17 GLN CB C 29.27 0.40 1 145 17 17 GLN CG C 33.78 0.40 1 146 17 17 GLN N N 120.65 0.20 1 147 17 17 GLN NE2 N 112.30 0.03 1 148 18 18 LYS H H 8.35 0.03 1 149 18 18 LYS HA H 4.32 0.03 1 150 18 18 LYS HB2 H 1.85 0.03 1 151 18 18 LYS HB3 H 1.85 0.03 1 152 18 18 LYS HG2 H 1.47 0.03 1 153 18 18 LYS HG3 H 1.47 0.03 1 154 18 18 LYS HD2 H 1.72 0.03 1 155 18 18 LYS HD3 H 1.72 0.03 1 156 18 18 LYS HE2 H 3.03 0.03 1 157 18 18 LYS HE3 H 3.03 0.03 1 158 18 18 LYS C C 176.65 0.40 1 159 18 18 LYS CA C 56.60 0.40 1 160 18 18 LYS CB C 32.75 0.40 1 161 18 18 LYS CG C 24.88 0.40 1 162 18 18 LYS CD C 29.10 0.40 1 163 18 18 LYS CE C 42.20 0.40 1 164 18 18 LYS N N 122.00 0.20 1 165 19 19 LYS H H 8.28 0.03 1 166 19 19 LYS HA H 4.34 0.03 1 167 19 19 LYS HB2 H 1.81 0.03 2 168 19 19 LYS HB3 H 1.88 0.03 2 169 19 19 LYS HG2 H 1.48 0.03 1 170 19 19 LYS HG3 H 1.48 0.03 1 171 19 19 LYS HD2 H 1.74 0.03 1 172 19 19 LYS HD3 H 1.74 0.03 1 173 19 19 LYS HE2 H 3.03 0.03 1 174 19 19 LYS HE3 H 3.03 0.03 1 175 19 19 LYS C C 177.01 0.40 1 176 19 19 LYS CA C 56.55 0.40 1 177 19 19 LYS CB C 32.90 0.40 1 178 19 19 LYS CG C 24.74 0.40 1 179 19 19 LYS CD C 29.12 0.40 1 180 19 19 LYS CE C 42.21 0.40 1 181 19 19 LYS N N 121.70 0.20 1 182 20 20 GLY H H 8.39 0.03 1 183 20 20 GLY HA2 H 3.98 0.03 1 184 20 20 GLY HA3 H 3.98 0.03 1 185 20 20 GLY C C 173.84 0.40 1 186 20 20 GLY CA C 45.19 0.40 1 187 20 20 GLY N N 110.10 0.20 1 188 21 21 ARG H H 8.21 0.03 1 189 21 21 ARG HA H 4.40 0.03 1 190 21 21 ARG HB2 H 1.82 0.03 2 191 21 21 ARG HB3 H 1.90 0.03 2 192 21 21 ARG HG2 H 1.65 0.03 1 193 21 21 ARG HG3 H 1.65 0.03 1 194 21 21 ARG HD2 H 3.22 0.03 1 195 21 21 ARG HD3 H 3.22 0.03 1 196 21 21 ARG C C 176.39 0.40 1 197 21 21 ARG CA C 56.09 0.40 1 198 21 21 ARG CB C 30.94 0.40 1 199 21 21 ARG CG C 27.00 0.40 1 200 21 21 ARG CD C 43.26 0.40 1 201 21 21 ARG N N 121.00 0.20 1 202 22 22 VAL H H 8.21 0.03 1 203 22 22 VAL HA H 4.18 0.03 1 204 22 22 VAL HB H 2.13 0.03 1 205 22 22 VAL HG1 H 0.98 0.03 1 206 22 22 VAL HG2 H 0.98 0.03 1 207 22 22 VAL C C 176.32 0.40 1 208 22 22 VAL CA C 62.26 0.40 1 209 22 22 VAL CB C 32.85 0.40 1 210 22 22 VAL CG1 C 20.75 0.40 1 211 22 22 VAL CG2 C 20.75 0.40 1 212 22 22 VAL N N 121.29 0.20 1 213 23 23 GLY H H 8.39 0.03 1 214 23 23 GLY HA2 H 3.93 0.03 2 215 23 23 GLY HA3 H 4.03 0.03 2 216 23 23 GLY C C 173.53 0.40 1 217 23 23 GLY CA C 44.90 0.40 1 218 23 23 GLY N N 112.24 0.20 1 219 24 24 LEU H H 8.07 0.03 1 220 24 24 LEU HA H 4.65 0.03 1 221 24 24 LEU HB2 H 1.60 0.03 1 222 24 24 LEU HB3 H 1.60 0.03 1 223 24 24 LEU HG H 1.72 0.03 1 224 24 24 LEU HD1 H 0.86 0.03 1 225 24 24 LEU HD2 H 0.84 0.03 1 226 24 24 LEU C C 178.14 0.40 1 227 24 24 LEU CA C 54.60 0.40 1 228 24 24 LEU CB C 43.87 0.40 1 229 24 24 LEU CG C 27.10 0.40 1 230 24 24 LEU CD1 C 26.20 0.40 1 231 24 24 LEU CD2 C 24.12 0.40 1 232 24 24 LEU N N 121.68 0.20 1 233 25 25 THR H H 8.72 0.03 1 234 25 25 THR HA H 4.55 0.03 1 235 25 25 THR HB H 4.81 0.03 1 236 25 25 THR HG2 H 1.37 0.03 1 237 25 25 THR C C 175.69 0.40 1 238 25 25 THR CA C 60.60 0.40 1 239 25 25 THR CB C 71.10 0.40 1 240 25 25 THR CG2 C 21.80 0.40 1 241 25 25 THR N N 114.50 0.20 1 242 26 26 GLU H H 9.06 0.03 1 243 26 26 GLU HA H 4.06 0.03 1 244 26 26 GLU HB2 H 2.10 0.03 1 245 26 26 GLU HB3 H 2.10 0.03 1 246 26 26 GLU HG2 H 2.43 0.03 1 247 26 26 GLU HG3 H 2.43 0.03 1 248 26 26 GLU C C 179.30 0.40 1 249 26 26 GLU CA C 59.65 0.40 1 250 26 26 GLU CB C 28.89 0.40 1 251 26 26 GLU CG C 36.50 0.40 1 252 26 26 GLU N N 121.21 0.20 1 253 27 27 GLU H H 8.83 0.03 1 254 27 27 GLU HA H 4.11 0.03 1 255 27 27 GLU HB2 H 2.02 0.03 2 256 27 27 GLU HB3 H 2.11 0.03 2 257 27 27 GLU HG2 H 2.36 0.03 2 258 27 27 GLU HG3 H 2.44 0.03 2 259 27 27 GLU C C 179.46 0.40 1 260 27 27 GLU CA C 60.10 0.40 1 261 27 27 GLU CB C 29.10 0.40 1 262 27 27 GLU CG C 37.04 0.40 1 263 27 27 GLU N N 119.40 0.20 1 264 28 28 GLN H H 7.85 0.03 1 265 28 28 GLN HA H 4.18 0.03 1 266 28 28 GLN HB2 H 1.97 0.03 2 267 28 28 GLN HB3 H 2.42 0.03 2 268 28 28 GLN HG2 H 2.49 0.03 1 269 28 28 GLN HG3 H 2.49 0.03 1 270 28 28 GLN HE21 H 7.60 0.03 9 271 28 28 GLN HE22 H 6.78 0.03 9 272 28 28 GLN C C 179.16 0.40 1 273 28 28 GLN CA C 58.63 0.40 1 274 28 28 GLN CB C 29.42 0.40 1 275 28 28 GLN CG C 34.80 0.40 1 276 28 28 GLN N N 120.06 0.20 1 277 28 28 GLN NE2 N 111.00 0.03 1 278 29 29 LYS H H 8.43 0.03 1 279 29 29 LYS HA H 3.90 0.03 1 280 29 29 LYS HB2 H 2.02 0.03 1 281 29 29 LYS HB3 H 2.02 0.03 1 282 29 29 LYS HG2 H 1.68 0.03 2 283 29 29 LYS HG3 H 1.45 0.03 2 284 29 29 LYS HD2 H 1.78 0.03 1 285 29 29 LYS HD3 H 1.78 0.03 1 286 29 29 LYS HE2 H 2.95 0.03 1 287 29 29 LYS HE3 H 2.95 0.03 1 288 29 29 LYS C C 178.65 0.40 1 289 29 29 LYS CA C 60.85 0.40 1 290 29 29 LYS CB C 32.25 0.40 1 291 29 29 LYS CG C 26.48 0.40 1 292 29 29 LYS CD C 29.70 0.40 1 293 29 29 LYS CE C 42.00 0.40 1 294 29 29 LYS N N 119.47 0.20 1 295 30 30 GLN H H 8.18 0.03 1 296 30 30 GLN HA H 4.13 0.03 1 297 30 30 GLN HB2 H 2.22 0.03 2 298 30 30 GLN HB3 H 2.27 0.03 2 299 30 30 GLN HG2 H 2.50 0.03 1 300 30 30 GLN HG3 H 2.50 0.03 1 301 30 30 GLN HE21 H 7.79 0.03 9 302 30 30 GLN HE22 H 6.84 0.03 9 303 30 30 GLN C C 178.19 0.40 1 304 30 30 GLN CA C 58.60 0.40 1 305 30 30 GLN CB C 27.65 0.40 1 306 30 30 GLN CG C 33.22 0.40 1 307 30 30 GLN N N 119.20 0.20 1 308 30 30 GLN NE2 N 112.32 0.03 1 309 31 31 GLU H H 7.89 0.03 1 310 31 31 GLU HA H 4.16 0.03 1 311 31 31 GLU HB2 H 2.18 0.03 2 312 31 31 GLU HB3 H 2.32 0.03 2 313 31 31 GLU HG2 H 2.35 0.03 2 314 31 31 GLU HG3 H 2.56 0.03 2 315 31 31 GLU C C 179.93 0.40 1 316 31 31 GLU CA C 59.60 0.40 1 317 31 31 GLU CB C 29.60 0.40 1 318 31 31 GLU CG C 36.53 0.40 1 319 31 31 GLU N N 120.27 0.20 1 320 32 32 ILE H H 8.08 0.03 1 321 32 32 ILE HA H 3.99 0.03 1 322 32 32 ILE HB H 2.17 0.03 1 323 32 32 ILE HG12 H 1.09 0.03 1 324 32 32 ILE HG13 H 1.98 0.03 1 325 32 32 ILE HG2 H 1.24 0.03 1 326 32 32 ILE HD1 H 0.80 0.03 1 327 32 32 ILE C C 178.02 0.40 1 328 32 32 ILE CA C 65.30 0.40 1 329 32 32 ILE CB C 37.70 0.40 1 330 32 32 ILE CG1 C 30.00 0.40 1 331 32 32 ILE CG2 C 19.06 0.40 1 332 32 32 ILE CD1 C 13.85 0.40 1 333 32 32 ILE N N 121.10 0.20 1 334 33 33 ARG H H 8.57 0.03 1 335 33 33 ARG HA H 4.18 0.03 1 336 33 33 ARG HB2 H 1.71 0.03 2 337 33 33 ARG HB3 H 2.08 0.03 2 338 33 33 ARG HG2 H 1.60 0.03 2 339 33 33 ARG HG3 H 1.40 0.03 2 340 33 33 ARG HD2 H 2.60 0.03 2 341 33 33 ARG HD3 H 2.53 0.03 2 342 33 33 ARG C C 177.52 0.40 1 343 33 33 ARG CA C 58.60 0.40 1 344 33 33 ARG CB C 28.86 0.40 1 345 33 33 ARG CG C 25.68 0.40 1 346 33 33 ARG CD C 42.03 0.40 1 347 33 33 ARG N N 122.69 0.20 1 348 34 34 GLU H H 8.23 0.03 1 349 34 34 GLU HA H 4.12 0.03 1 350 34 34 GLU HB2 H 2.08 0.03 2 351 34 34 GLU HB3 H 2.21 0.03 2 352 34 34 GLU HG2 H 2.31 0.03 2 353 34 34 GLU HG3 H 2.56 0.03 2 354 34 34 GLU C C 179.43 0.40 1 355 34 34 GLU CA C 59.40 0.40 1 356 34 34 GLU CB C 29.20 0.40 1 357 34 34 GLU CG C 36.67 0.40 1 358 34 34 GLU N N 118.58 0.20 1 359 35 35 ALA H H 7.66 0.03 1 360 35 35 ALA HA H 3.98 0.03 1 361 35 35 ALA HB H 1.70 0.03 1 362 35 35 ALA C C 177.47 0.40 1 363 35 35 ALA CA C 54.96 0.40 1 364 35 35 ALA CB C 17.46 0.40 1 365 35 35 ALA N N 121.82 0.20 1 366 36 36 PHE H H 8.46 0.03 1 367 36 36 PHE HA H 3.18 0.03 1 368 36 36 PHE HB2 H 3.00 0.03 1 369 36 36 PHE HB3 H 3.37 0.03 1 370 36 36 PHE HD1 H 6.76 0.03 3 371 36 36 PHE HE1 H 7.04 0.03 3 372 36 36 PHE HZ H 7.27 0.03 1 373 36 36 PHE C C 176.40 0.40 1 374 36 36 PHE CA C 62.05 0.40 1 375 36 36 PHE CB C 39.40 0.40 1 376 36 36 PHE N N 118.82 0.20 1 377 37 37 ASP H H 8.38 0.03 1 378 37 37 ASP HA H 4.28 0.03 1 379 37 37 ASP HB2 H 2.66 0.03 1 380 37 37 ASP HB3 H 2.66 0.03 1 381 37 37 ASP C C 178.20 0.40 1 382 37 37 ASP CA C 57.11 0.40 1 383 37 37 ASP CB C 40.00 0.40 1 384 37 37 ASP N N 116.43 0.20 1 385 38 38 LEU H H 7.46 0.03 1 386 38 38 LEU HA H 3.98 0.03 1 387 38 38 LEU HB2 H 1.52 0.03 1 388 38 38 LEU HB3 H 1.52 0.03 1 389 38 38 LEU HG H 1.36 0.03 1 390 38 38 LEU HD1 H 0.82 0.03 1 391 38 38 LEU HD2 H 0.71 0.03 1 392 38 38 LEU C C 178.93 0.40 1 393 38 38 LEU CA C 57.20 0.40 1 394 38 38 LEU CB C 41.67 0.40 1 395 38 38 LEU CG C 26.43 0.40 1 396 38 38 LEU CD1 C 24.12 0.40 1 397 38 38 LEU CD2 C 24.80 0.40 1 398 38 38 LEU N N 120.20 0.20 1 399 39 39 PHE H H 7.59 0.03 1 400 39 39 PHE HA H 4.63 0.03 1 401 39 39 PHE HB2 H 2.73 0.03 1 402 39 39 PHE HB3 H 2.90 0.03 1 403 39 39 PHE HD1 H 7.20 0.03 3 404 39 39 PHE HE1 H 7.34 0.03 3 405 39 39 PHE C C 176.93 0.40 1 406 39 39 PHE CA C 57.40 0.40 1 407 39 39 PHE CB C 38.90 0.40 1 408 39 39 PHE N N 115.86 0.20 1 409 40 40 ASP H H 7.75 0.03 1 410 40 40 ASP HA H 4.57 0.03 1 411 40 40 ASP HB2 H 1.61 0.03 1 412 40 40 ASP HB3 H 2.56 0.03 1 413 40 40 ASP C C 177.36 0.40 1 414 40 40 ASP CA C 52.17 0.40 1 415 40 40 ASP CB C 38.90 0.40 1 416 40 40 ASP N N 120.54 0.20 1 417 41 41 THR H H 7.93 0.03 1 418 41 41 THR HA H 4.06 0.03 1 419 41 41 THR HB H 4.37 0.03 1 420 41 41 THR HG2 H 1.40 0.03 1 421 41 41 THR C C 176.31 0.40 1 422 41 41 THR CA C 64.85 0.40 1 423 41 41 THR CB C 68.90 0.40 1 424 41 41 THR CG2 C 23.00 0.40 1 425 41 41 THR N N 116.88 0.20 1 426 42 42 ASP H H 8.03 0.03 1 427 42 42 ASP HA H 4.79 0.03 1 428 42 42 ASP HB2 H 2.78 0.03 1 429 42 42 ASP HB3 H 3.15 0.03 1 430 42 42 ASP C C 177.76 0.40 1 431 42 42 ASP CA C 52.65 0.40 1 432 42 42 ASP CB C 39.95 0.40 1 433 42 42 ASP N N 117.31 0.20 1 434 43 43 GLY H H 7.87 0.03 1 435 43 43 GLY HA2 H 3.87 0.03 1 436 43 43 GLY HA3 H 3.87 0.03 1 437 43 43 GLY C C 175.31 0.40 1 438 43 43 GLY CA C 47.08 0.40 1 439 43 43 GLY N N 109.40 0.20 1 440 44 44 SER H H 8.61 0.03 1 441 44 44 SER HA H 4.26 0.03 1 442 44 44 SER HB2 H 4.03 0.03 1 443 44 44 SER HB3 H 4.28 0.03 1 444 44 44 SER C C 176.01 0.40 1 445 44 44 SER CA C 60.05 0.40 1 446 44 44 SER CB C 64.72 0.40 1 447 44 44 SER N N 116.38 0.20 1 448 45 45 GLY H H 11.00 0.03 1 449 45 45 GLY HA2 H 3.76 0.03 2 450 45 45 GLY HA3 H 4.46 0.03 2 451 45 45 GLY C C 173.08 0.40 1 452 45 45 GLY CA C 45.35 0.40 1 453 45 45 GLY N N 116.99 0.20 1 454 46 46 THR H H 7.64 0.03 1 455 46 46 THR HA H 5.07 0.03 1 456 46 46 THR HB H 3.82 0.03 1 457 46 46 THR HG2 H 1.19 0.03 1 458 46 46 THR C C 172.78 0.40 1 459 46 46 THR CA C 58.57 0.40 1 460 46 46 THR CB C 73.45 0.40 1 461 46 46 THR CG2 C 23.30 0.40 1 462 46 46 THR N N 107.27 0.20 1 463 47 47 ILE H H 9.95 0.03 1 464 47 47 ILE HA H 4.94 0.03 1 465 47 47 ILE HB H 1.82 0.03 1 466 47 47 ILE HG12 H 0.45 0.03 1 467 47 47 ILE HG13 H 0.96 0.03 1 468 47 47 ILE HG2 H 0.90 0.03 1 469 47 47 ILE HD1 H 0.26 0.03 1 470 47 47 ILE C C 175.42 0.40 1 471 47 47 ILE CA C 59.65 0.40 1 472 47 47 ILE CB C 38.80 0.40 1 473 47 47 ILE CG1 C 27.50 0.40 1 474 47 47 ILE CG2 C 17.60 0.40 1 475 47 47 ILE CD1 C 14.00 0.40 1 476 47 47 ILE N N 128.44 0.20 1 477 48 48 ASP H H 8.99 0.03 1 478 48 48 ASP HA H 4.84 0.03 1 479 48 48 ASP HB2 H 2.56 0.03 1 480 48 48 ASP HB3 H 3.31 0.03 1 481 48 48 ASP C C 175.45 0.40 1 482 48 48 ASP CA C 51.86 0.40 1 483 48 48 ASP CB C 41.95 0.40 1 484 48 48 ASP N N 129.30 0.20 1 485 49 49 ALA H H 8.62 0.03 1 486 49 49 ALA HA H 3.91 0.03 1 487 49 49 ALA HB H 1.45 0.03 1 488 49 49 ALA C C 180.04 0.40 1 489 49 49 ALA CA C 56.03 0.40 1 490 49 49 ALA CB C 18.60 0.40 1 491 49 49 ALA N N 118.48 0.20 1 492 50 50 LYS H H 8.05 0.03 1 493 50 50 LYS HA H 4.08 0.03 1 494 50 50 LYS HB2 H 2.00 0.03 1 495 50 50 LYS HB3 H 2.00 0.03 1 496 50 50 LYS HG2 H 1.53 0.03 1 497 50 50 LYS HG3 H 1.53 0.03 1 498 50 50 LYS HD2 H 1.75 0.03 1 499 50 50 LYS HD3 H 1.75 0.03 1 500 50 50 LYS HE2 H 3.05 0.03 1 501 50 50 LYS HE3 H 3.05 0.03 1 502 50 50 LYS C C 179.70 0.40 1 503 50 50 LYS CA C 59.70 0.40 1 504 50 50 LYS CB C 31.98 0.40 1 505 50 50 LYS CG C 25.17 0.40 1 506 50 50 LYS CD C 29.25 0.40 1 507 50 50 LYS CE C 42.15 0.40 1 508 50 50 LYS N N 119.90 0.20 1 509 51 51 GLU H H 8.80 0.03 1 510 51 51 GLU HA H 4.11 0.03 1 511 51 51 GLU HB2 H 2.39 0.03 1 512 51 51 GLU HB3 H 2.18 0.03 1 513 51 51 GLU HG2 H 2.57 0.03 2 514 51 51 GLU HG3 H 2.81 0.03 2 515 51 51 GLU C C 180.78 0.40 1 516 51 51 GLU CA C 58.30 0.40 1 517 51 51 GLU CB C 30.28 0.40 1 518 51 51 GLU CG C 36.24 0.40 1 519 51 51 GLU N N 121.24 0.20 1 520 52 52 LEU H H 9.06 0.03 1 521 52 52 LEU HA H 3.90 0.03 1 522 52 52 LEU HB2 H 1.53 0.03 1 523 52 52 LEU HB3 H 1.87 0.03 1 524 52 52 LEU HG H 1.61 0.03 1 525 52 52 LEU HD1 H 0.86 0.03 1 526 52 52 LEU HD2 H 0.89 0.03 1 527 52 52 LEU C C 178.47 0.40 1 528 52 52 LEU CA C 57.13 0.40 1 529 52 52 LEU CB C 41.62 0.40 1 530 52 52 LEU CG C 26.80 0.40 1 531 52 52 LEU CD1 C 22.62 0.40 1 532 52 52 LEU CD2 C 26.20 0.40 1 533 52 52 LEU N N 121.08 0.20 1 534 53 53 LYS H H 7.68 0.03 1 535 53 53 LYS HA H 3.78 0.03 1 536 53 53 LYS HB2 H 1.97 0.03 2 537 53 53 LYS HB3 H 2.10 0.03 2 538 53 53 LYS HG2 H 1.43 0.03 2 539 53 53 LYS HG3 H 1.51 0.03 2 540 53 53 LYS HD2 H 1.77 0.03 1 541 53 53 LYS HD3 H 1.77 0.03 1 542 53 53 LYS HE2 H 2.98 0.03 1 543 53 53 LYS HE3 H 2.98 0.03 1 544 53 53 LYS C C 178.25 0.40 1 545 53 53 LYS CA C 60.65 0.40 1 546 53 53 LYS CB C 32.32 0.40 1 547 53 53 LYS CG C 25.31 0.40 1 548 53 53 LYS CD C 29.54 0.40 1 549 53 53 LYS CE C 41.90 0.40 1 550 53 53 LYS N N 119.40 0.20 1 551 54 54 VAL H H 7.35 0.03 1 552 54 54 VAL HA H 3.62 0.03 1 553 54 54 VAL HB H 2.17 0.03 1 554 54 54 VAL HG1 H 1.08 0.03 1 555 54 54 VAL HG2 H 1.16 0.03 1 556 54 54 VAL C C 178.22 0.40 1 557 54 54 VAL CA C 66.25 0.40 1 558 54 54 VAL CB C 32.10 0.40 1 559 54 54 VAL CG1 C 21.35 0.40 1 560 54 54 VAL CG2 C 22.55 0.40 1 561 54 54 VAL N N 117.58 0.20 1 562 55 55 ALA H H 7.74 0.03 1 563 55 55 ALA HA H 3.36 0.03 1 564 55 55 ALA HB H 0.75 0.03 1 565 55 55 ALA C C 178.76 0.40 1 566 55 55 ALA CA C 54.80 0.40 1 567 55 55 ALA CB C 17.55 0.40 1 568 55 55 ALA N N 122.58 0.20 1 569 56 56 MET H H 8.45 0.03 1 570 56 56 MET HA H 4.12 0.03 1 571 56 56 MET HB2 H 1.93 0.03 2 572 56 56 MET HB3 H 2.10 0.03 2 573 56 56 MET HG2 H 2.44 0.03 2 574 56 56 MET HG3 H 2.59 0.03 2 575 56 56 MET HE H 1.76 0.03 1 576 56 56 MET C C 177.05 0.40 1 577 56 56 MET CA C 58.65 0.40 1 578 56 56 MET CB C 32.23 0.40 1 579 56 56 MET CG C 33.55 0.40 1 580 56 56 MET CE C 17.55 0.40 1 581 56 56 MET N N 113.85 0.20 1 582 57 57 ARG H H 7.84 0.03 1 583 57 57 ARG HA H 4.50 0.03 1 584 57 57 ARG HB2 H 2.00 0.03 1 585 57 57 ARG HB3 H 2.00 0.03 1 586 57 57 ARG HG2 H 1.77 0.03 2 587 57 57 ARG HG3 H 1.85 0.03 2 588 57 57 ARG HD2 H 3.29 0.03 1 589 57 57 ARG HD3 H 3.29 0.03 1 590 57 57 ARG C C 180.16 0.40 1 591 57 57 ARG CA C 58.90 0.40 1 592 57 57 ARG CB C 29.86 0.40 1 593 57 57 ARG CG C 27.56 0.40 1 594 57 57 ARG CD C 43.46 0.40 1 595 57 57 ARG N N 119.22 0.20 1 596 58 58 ALA H H 8.02 0.03 1 597 58 58 ALA HA H 4.24 0.03 1 598 58 58 ALA HB H 1.69 0.03 1 599 58 58 ALA C C 179.08 0.40 1 600 58 58 ALA CA C 54.79 0.40 1 601 58 58 ALA CB C 18.30 0.40 1 602 58 58 ALA N N 123.72 0.20 1 603 59 59 LEU H H 7.75 0.03 1 604 59 59 LEU HA H 4.36 0.03 1 605 59 59 LEU HB2 H 1.96 0.03 1 606 59 59 LEU HB3 H 1.76 0.03 1 607 59 59 LEU HG H 1.96 0.03 1 608 59 59 LEU HD1 H 0.95 0.03 1 609 59 59 LEU HD2 H 1.03 0.03 1 610 59 59 LEU C C 176.77 0.40 1 611 59 59 LEU CA C 54.92 0.40 1 612 59 59 LEU CB C 42.56 0.40 1 613 59 59 LEU CG C 26.48 0.40 1 614 59 59 LEU CD1 C 25.75 0.40 1 615 59 59 LEU CD2 C 22.80 0.40 1 616 59 59 LEU N N 116.48 0.20 1 617 60 60 GLY H H 7.73 0.03 1 618 60 60 GLY HA2 H 3.73 0.03 2 619 60 60 GLY HA3 H 4.12 0.03 2 620 60 60 GLY C C 174.29 0.40 1 621 60 60 GLY CA C 45.30 0.40 1 622 60 60 GLY N N 105.72 0.20 1 623 61 61 PHE H H 8.10 0.03 1 624 61 61 PHE HA H 4.79 0.03 1 625 61 61 PHE HB2 H 2.75 0.03 1 626 61 61 PHE HB3 H 3.10 0.03 1 627 61 61 PHE HD1 H 7.25 0.03 3 628 61 61 PHE HE1 H 7.30 0.03 3 629 61 61 PHE C C 174.50 0.40 1 630 61 61 PHE CA C 56.54 0.40 1 631 61 61 PHE CB C 40.52 0.40 1 632 61 61 PHE N N 119.82 0.20 1 633 62 62 GLU H H 8.68 0.03 1 634 62 62 GLU HA H 4.70 0.03 1 635 62 62 GLU HB2 H 2.07 0.03 2 636 62 62 GLU HB3 H 1.93 0.03 2 637 62 62 GLU HG2 H 2.23 0.03 1 638 62 62 GLU HG3 H 2.23 0.03 1 639 62 62 GLU CA C 53.47 0.40 1 640 62 62 GLU CB C 30.15 0.40 1 641 62 62 GLU CG C 36.10 0.40 1 642 62 62 GLU N N 121.63 0.20 1 643 63 63 PRO HA H 4.57 0.03 1 644 63 63 PRO HB2 H 2.00 0.03 2 645 63 63 PRO HB3 H 2.10 0.03 2 646 63 63 PRO HG2 H 2.00 0.03 1 647 63 63 PRO HG3 H 1.93 0.03 1 648 63 63 PRO HD2 H 3.62 0.03 2 649 63 63 PRO HD3 H 3.68 0.03 2 650 63 63 PRO C C 176.63 0.40 1 651 63 63 PRO CA C 62.60 0.40 1 652 63 63 PRO CB C 31.80 0.40 1 653 63 63 PRO CG C 27.45 0.40 1 654 63 63 PRO CD C 50.30 0.40 1 655 64 64 LYS H H 8.61 0.03 1 656 64 64 LYS HA H 4.48 0.03 1 657 64 64 LYS HB2 H 1.73 0.03 2 658 64 64 LYS HB3 H 2.17 0.03 2 659 64 64 LYS HG2 H 1.58 0.03 1 660 64 64 LYS HG3 H 1.58 0.03 1 661 64 64 LYS HD2 H 1.75 0.03 1 662 64 64 LYS HD3 H 1.75 0.03 1 663 64 64 LYS HE2 H 3.02 0.03 1 664 64 64 LYS HE3 H 3.02 0.03 1 665 64 64 LYS CA C 55.62 0.40 1 666 64 64 LYS CB C 33.77 0.40 1 667 64 64 LYS CG C 25.40 0.40 1 668 64 64 LYS CD C 29.30 0.40 1 669 64 64 LYS CE C 41.90 0.40 1 670 64 64 LYS N N 121.34 0.20 1 671 65 65 LYS HA H 4.02 0.03 1 672 65 65 LYS HB2 H 1.91 0.03 2 673 65 65 LYS HB3 H 1.98 0.03 2 674 65 65 LYS HG2 H 1.53 0.03 1 675 65 65 LYS HG3 H 1.53 0.03 1 676 65 65 LYS HD2 H 1.76 0.03 1 677 65 65 LYS HD3 H 1.76 0.03 1 678 65 65 LYS HE2 H 3.01 0.03 1 679 65 65 LYS HE3 H 3.01 0.03 1 680 65 65 LYS C C 178.73 0.40 1 681 65 65 LYS CA C 59.97 0.40 1 682 65 65 LYS CB C 32.42 0.40 1 683 65 65 LYS CG C 24.84 0.40 1 684 65 65 LYS CD C 29.37 0.40 1 685 65 65 LYS CE C 41.90 0.40 1 686 66 66 GLU H H 9.40 0.03 1 687 66 66 GLU HA H 4.14 0.03 1 688 66 66 GLU HB2 H 2.10 0.03 1 689 66 66 GLU HB3 H 2.10 0.03 1 690 66 66 GLU HG2 H 2.40 0.03 1 691 66 66 GLU HG3 H 2.40 0.03 1 692 66 66 GLU C C 177.63 0.40 1 693 66 66 GLU CA C 59.30 0.40 1 694 66 66 GLU CB C 29.05 0.40 1 695 66 66 GLU CG C 36.42 0.40 1 696 66 66 GLU N N 118.79 0.20 1 697 67 67 GLU H H 7.64 0.03 1 698 67 67 GLU HA H 4.18 0.03 1 699 67 67 GLU HB2 H 2.14 0.03 2 700 67 67 GLU HB3 H 2.26 0.03 2 701 67 67 GLU HG2 H 2.36 0.03 1 702 67 67 GLU HG3 H 2.36 0.03 1 703 67 67 GLU C C 178.87 0.40 1 704 67 67 GLU CA C 58.50 0.40 1 705 67 67 GLU CB C 29.85 0.40 1 706 67 67 GLU CG C 36.75 0.40 1 707 67 67 GLU N N 119.45 0.20 1 708 68 68 ILE H H 7.86 0.03 1 709 68 68 ILE HA H 3.77 0.03 1 710 68 68 ILE HB H 2.14 0.03 1 711 68 68 ILE HG12 H 1.33 0.03 2 712 68 68 ILE HG13 H 1.54 0.03 2 713 68 68 ILE HG2 H 0.99 0.03 1 714 68 68 ILE HD1 H 0.79 0.03 1 715 68 68 ILE C C 178.51 0.40 1 716 68 68 ILE CA C 63.50 0.40 1 717 68 68 ILE CB C 36.54 0.40 1 718 68 68 ILE CG1 C 28.22 0.40 1 719 68 68 ILE CG2 C 17.68 0.40 1 720 68 68 ILE CD1 C 11.54 0.40 1 721 68 68 ILE N N 121.42 0.20 1 722 69 69 LYS H H 7.82 0.03 1 723 69 69 LYS HA H 3.94 0.03 1 724 69 69 LYS HB2 H 1.90 0.03 1 725 69 69 LYS HB3 H 1.90 0.03 1 726 69 69 LYS HG2 H 1.57 0.03 2 727 69 69 LYS HG3 H 1.44 0.03 2 728 69 69 LYS HD2 H 1.71 0.03 1 729 69 69 LYS HD3 H 1.71 0.03 1 730 69 69 LYS HE2 H 3.01 0.03 1 731 69 69 LYS HE3 H 3.01 0.03 1 732 69 69 LYS C C 179.30 0.40 1 733 69 69 LYS CA C 59.80 0.40 1 734 69 69 LYS CB C 32.10 0.40 1 735 69 69 LYS CG C 24.98 0.40 1 736 69 69 LYS CD C 29.32 0.40 1 737 69 69 LYS CE C 41.95 0.40 1 738 69 69 LYS N N 119.06 0.20 1 739 70 70 LYS H H 7.72 0.03 1 740 70 70 LYS HA H 4.08 0.03 1 741 70 70 LYS HB2 H 1.93 0.03 1 742 70 70 LYS HB3 H 1.93 0.03 1 743 70 70 LYS HG2 H 1.55 0.03 2 744 70 70 LYS HG3 H 1.45 0.03 2 745 70 70 LYS HD2 H 1.73 0.03 1 746 70 70 LYS HD3 H 1.73 0.03 1 747 70 70 LYS HE2 H 2.99 0.03 1 748 70 70 LYS HE3 H 2.99 0.03 1 749 70 70 LYS C C 178.45 0.40 1 750 70 70 LYS CA C 59.20 0.40 1 751 70 70 LYS CB C 32.40 0.40 1 752 70 70 LYS CG C 24.93 0.40 1 753 70 70 LYS CD C 29.36 0.40 1 754 70 70 LYS CE C 42.10 0.40 1 755 70 70 LYS N N 119.70 0.20 1 756 71 71 MET H H 8.02 0.03 1 757 71 71 MET HA H 4.13 0.03 1 758 71 71 MET HB2 H 2.09 0.03 2 759 71 71 MET HB3 H 2.18 0.03 2 760 71 71 MET HG2 H 2.56 0.03 2 761 71 71 MET HG3 H 2.45 0.03 2 762 71 71 MET HE H 1.90 0.03 1 763 71 71 MET C C 178.50 0.40 1 764 71 71 MET CA C 58.95 0.40 1 765 71 71 MET CB C 32.60 0.40 1 766 71 71 MET CG C 32.15 0.40 1 767 71 71 MET CE C 17.20 0.40 1 768 71 71 MET N N 119.62 0.20 1 769 72 72 ILE H H 8.28 0.03 1 770 72 72 ILE HA H 3.49 0.03 1 771 72 72 ILE HB H 1.92 0.03 1 772 72 72 ILE HG12 H 0.89 0.03 2 773 72 72 ILE HG13 H 1.77 0.03 2 774 72 72 ILE HG2 H 0.84 0.03 1 775 72 72 ILE HD1 H 0.78 0.03 1 776 72 72 ILE C C 177.36 0.40 1 777 72 72 ILE CA C 65.85 0.40 1 778 72 72 ILE CB C 37.43 0.40 1 779 72 72 ILE CG1 C 30.10 0.40 1 780 72 72 ILE CG2 C 16.73 0.40 1 781 72 72 ILE CD1 C 12.64 0.40 1 782 72 72 ILE N N 117.85 0.20 1 783 73 73 SER H H 7.98 0.03 1 784 73 73 SER HA H 4.28 0.03 1 785 73 73 SER HB2 H 4.04 0.03 1 786 73 73 SER HB3 H 4.04 0.03 1 787 73 73 SER C C 175.93 0.40 1 788 73 73 SER CA C 61.60 0.40 1 789 73 73 SER CB C 62.95 0.40 1 790 73 73 SER N N 113.77 0.20 1 791 74 74 GLU H H 7.67 0.03 1 792 74 74 GLU HA H 4.16 0.03 1 793 74 74 GLU HB2 H 2.06 0.03 2 794 74 74 GLU HB3 H 2.17 0.03 2 795 74 74 GLU HG2 H 2.25 0.03 2 796 74 74 GLU HG3 H 2.45 0.03 2 797 74 74 GLU C C 177.82 0.40 1 798 74 74 GLU CA C 58.40 0.40 1 799 74 74 GLU CB C 30.40 0.40 1 800 74 74 GLU CG C 36.38 0.40 1 801 74 74 GLU N N 118.78 0.20 1 802 75 75 ILE H H 7.67 0.03 1 803 75 75 ILE HA H 4.27 0.03 1 804 75 75 ILE HB H 1.96 0.03 1 805 75 75 ILE HG12 H 1.40 0.03 2 806 75 75 ILE HG13 H 1.53 0.03 2 807 75 75 ILE HG2 H 0.95 0.03 1 808 75 75 ILE HD1 H 0.81 0.03 1 809 75 75 ILE C C 176.75 0.40 1 810 75 75 ILE CA C 61.20 0.40 1 811 75 75 ILE CB C 39.09 0.40 1 812 75 75 ILE CG1 C 27.01 0.40 1 813 75 75 ILE CG2 C 19.05 0.40 1 814 75 75 ILE CD1 C 13.45 0.40 1 815 75 75 ILE N N 114.23 0.20 1 816 76 76 ASP H H 8.23 0.03 1 817 76 76 ASP HA H 4.62 0.03 1 818 76 76 ASP HB2 H 2.40 0.03 1 819 76 76 ASP HB3 H 2.95 0.03 1 820 76 76 ASP C C 177.03 0.40 1 821 76 76 ASP CA C 53.40 0.40 1 822 76 76 ASP CB C 40.16 0.40 1 823 76 76 ASP N N 120.70 0.20 1 824 77 77 LYS H H 8.36 0.03 1 825 77 77 LYS HA H 4.27 0.03 1 826 77 77 LYS HB2 H 1.99 0.03 1 827 77 77 LYS HB3 H 1.99 0.03 1 828 77 77 LYS HG2 H 1.62 0.03 1 829 77 77 LYS HG3 H 1.62 0.03 1 830 77 77 LYS HD2 H 1.76 0.03 1 831 77 77 LYS HD3 H 1.76 0.03 1 832 77 77 LYS HE2 H 3.09 0.03 1 833 77 77 LYS HE3 H 3.09 0.03 1 834 77 77 LYS C C 177.36 0.40 1 835 77 77 LYS CA C 57.60 0.40 1 836 77 77 LYS CB C 33.06 0.40 1 837 77 77 LYS CG C 24.62 0.40 1 838 77 77 LYS CD C 28.81 0.40 1 839 77 77 LYS CE C 42.23 0.40 1 840 77 77 LYS N N 126.75 0.20 1 841 78 78 ASP H H 8.07 0.03 1 842 78 78 ASP HA H 4.79 0.03 1 843 78 78 ASP HB2 H 2.76 0.03 2 844 78 78 ASP HB3 H 3.15 0.03 2 845 78 78 ASP C C 177.55 0.40 1 846 78 78 ASP CA C 52.39 0.40 1 847 78 78 ASP CB C 40.30 0.40 1 848 78 78 ASP N N 115.31 0.20 1 849 79 79 GLY H H 7.86 0.03 1 850 79 79 GLY HA2 H 3.80 0.03 2 851 79 79 GLY HA3 H 3.93 0.03 2 852 79 79 GLY C C 175.27 0.40 1 853 79 79 GLY CA C 46.95 0.40 1 854 79 79 GLY N N 109.00 0.20 1 855 80 80 SER H H 8.48 0.03 1 856 80 80 SER HA H 4.26 0.03 1 857 80 80 SER HB2 H 4.28 0.03 2 858 80 80 SER HB3 H 4.04 0.03 2 859 80 80 SER C C 176.00 0.40 1 860 80 80 SER CA C 60.08 0.40 1 861 80 80 SER CB C 64.85 0.40 1 862 80 80 SER N N 116.55 0.20 1 863 81 81 GLY H H 10.89 0.03 1 864 81 81 GLY HA2 H 3.46 0.03 2 865 81 81 GLY HA3 H 4.26 0.03 2 866 81 81 GLY C C 172.66 0.40 1 867 81 81 GLY CA C 45.45 0.40 1 868 81 81 GLY N N 116.59 0.20 1 869 82 82 THR H H 7.70 0.03 1 870 82 82 THR HA H 4.70 0.03 1 871 82 82 THR HB H 3.91 0.03 1 872 82 82 THR HG2 H 1.18 0.03 1 873 82 82 THR C C 172.78 0.40 1 874 82 82 THR CA C 58.30 0.40 1 875 82 82 THR CB C 73.45 0.40 1 876 82 82 THR CG2 C 22.06 0.40 1 877 82 82 THR N N 106.78 0.20 1 878 83 83 ILE H H 9.59 0.03 1 879 83 83 ILE HA H 5.12 0.03 1 880 83 83 ILE HB H 2.25 0.03 1 881 83 83 ILE HG12 H 1.47 0.03 2 882 83 83 ILE HG13 H 1.24 0.03 2 883 83 83 ILE HG2 H 1.29 0.03 1 884 83 83 ILE HD1 H 0.81 0.03 1 885 83 83 ILE C C 175.65 0.40 1 886 83 83 ILE CA C 59.15 0.40 1 887 83 83 ILE CB C 38.75 0.40 1 888 83 83 ILE CG1 C 27.40 0.40 1 889 83 83 ILE CG2 C 18.35 0.40 1 890 83 83 ILE CD1 C 13.10 0.40 1 891 83 83 ILE N N 127.21 0.20 1 892 84 84 ASP H H 9.26 0.03 1 893 84 84 ASP HA H 5.23 0.03 1 894 84 84 ASP HB2 H 2.69 0.03 1 895 84 84 ASP HB3 H 3.37 0.03 1 896 84 84 ASP C C 175.69 0.40 1 897 84 84 ASP CA C 52.69 0.40 1 898 84 84 ASP CB C 41.55 0.40 1 899 84 84 ASP N N 129.58 0.20 1 900 85 85 PHE H H 8.83 0.03 1 901 85 85 PHE HA H 3.50 0.03 1 902 85 85 PHE HB2 H 2.23 0.03 2 903 85 85 PHE HB3 H 2.59 0.03 2 904 85 85 PHE HD1 H 6.71 0.03 3 905 85 85 PHE HE1 H 7.18 0.03 3 906 85 85 PHE C C 176.27 0.40 1 907 85 85 PHE CA C 62.25 0.40 1 908 85 85 PHE CB C 38.47 0.40 1 909 85 85 PHE N N 118.70 0.20 1 910 86 86 GLU H H 8.03 0.03 1 911 86 86 GLU HA H 3.67 0.03 1 912 86 86 GLU HB2 H 2.10 0.03 1 913 86 86 GLU HB3 H 2.10 0.03 1 914 86 86 GLU HG2 H 2.33 0.03 1 915 86 86 GLU HG3 H 2.33 0.03 1 916 86 86 GLU C C 180.38 0.40 1 917 86 86 GLU CA C 60.00 0.40 1 918 86 86 GLU CB C 28.72 0.40 1 919 86 86 GLU CG C 36.80 0.40 1 920 86 86 GLU N N 118.39 0.20 1 921 87 87 GLU H H 8.62 0.03 1 922 87 87 GLU HA H 4.11 0.03 1 923 87 87 GLU HB2 H 2.08 0.03 2 924 87 87 GLU HB3 H 2.55 0.03 2 925 87 87 GLU HG2 H 2.48 0.03 2 926 87 87 GLU HG3 H 2.99 0.03 2 927 87 87 GLU C C 178.92 0.40 1 928 87 87 GLU CA C 58.65 0.40 1 929 87 87 GLU CB C 29.60 0.40 1 930 87 87 GLU CG C 36.84 0.40 1 931 87 87 GLU N N 121.27 0.20 1 932 88 88 PHE H H 8.90 0.03 1 933 88 88 PHE HA H 4.00 0.03 1 934 88 88 PHE HB2 H 3.27 0.03 1 935 88 88 PHE HB3 H 3.27 0.03 1 936 88 88 PHE HD1 H 7.10 0.03 3 937 88 88 PHE HE1 H 7.45 0.03 3 938 88 88 PHE HZ H 7.36 0.03 1 939 88 88 PHE C C 176.85 0.40 1 940 88 88 PHE CA C 61.50 0.40 1 941 88 88 PHE CB C 40.49 0.40 1 942 88 88 PHE N N 123.10 0.20 1 943 89 89 LEU H H 8.83 0.03 1 944 89 89 LEU HA H 3.65 0.03 1 945 89 89 LEU HB2 H 1.21 0.03 2 946 89 89 LEU HB3 H 1.49 0.03 2 947 89 89 LEU HG H 1.29 0.03 1 948 89 89 LEU HD1 H 0.79 0.03 1 949 89 89 LEU HD2 H 0.79 0.03 1 950 89 89 LEU C C 179.93 0.40 1 951 89 89 LEU CA C 58.60 0.40 1 952 89 89 LEU CB C 41.27 0.40 1 953 89 89 LEU CG C 26.80 0.40 1 954 89 89 LEU CD1 C 25.50 0.40 1 955 89 89 LEU CD2 C 25.20 0.40 1 956 89 89 LEU N N 120.60 0.20 1 957 90 90 THR H H 7.86 0.03 1 958 90 90 THR HA H 3.79 0.03 1 959 90 90 THR HB H 4.38 0.03 1 960 90 90 THR HG2 H 1.25 0.03 1 961 90 90 THR C C 175.89 0.40 1 962 90 90 THR CA C 66.80 0.40 1 963 90 90 THR CB C 68.40 0.40 1 964 90 90 THR CG2 C 21.84 0.40 1 965 90 90 THR N N 116.92 0.20 1 966 91 91 MET H H 7.67 0.03 1 967 91 91 MET HA H 3.97 0.03 1 968 91 91 MET HB2 H 2.05 0.03 2 969 91 91 MET HB3 H 2.22 0.03 2 970 91 91 MET HG2 H 2.27 0.03 2 971 91 91 MET HG3 H 2.52 0.03 2 972 91 91 MET HE H 1.72 0.03 1 973 91 91 MET C C 177.84 0.40 1 974 91 91 MET CA C 59.00 0.40 1 975 91 91 MET CB C 32.52 0.40 1 976 91 91 MET CG C 31.65 0.40 1 977 91 91 MET CE C 17.40 0.40 1 978 91 91 MET N N 122.01 0.20 1 979 92 92 MET H H 8.11 0.03 1 980 92 92 MET HA H 4.31 0.03 1 981 92 92 MET HB2 H 1.88 0.03 2 982 92 92 MET HB3 H 1.94 0.03 2 983 92 92 MET HG2 H 1.95 0.03 1 984 92 92 MET HG3 H 1.95 0.03 1 985 92 92 MET HE H 1.96 0.03 1 986 92 92 MET C C 178.37 0.40 1 987 92 92 MET CA C 56.06 0.40 1 988 92 92 MET CB C 31.73 0.40 1 989 92 92 MET CG C 32.60 0.40 1 990 92 92 MET CE C 16.85 0.40 1 991 92 92 MET N N 115.50 0.20 1 992 93 93 THR H H 7.89 0.03 1 993 93 93 THR HA H 4.30 0.03 1 994 93 93 THR HB H 4.33 0.03 1 995 93 93 THR HG2 H 1.22 0.03 1 996 93 93 THR C C 175.39 0.40 1 997 93 93 THR CA C 63.22 0.40 1 998 93 93 THR CB C 69.80 0.40 1 999 93 93 THR CG2 C 21.80 0.40 1 1000 93 93 THR N N 110.80 0.20 1 1001 94 94 ALA H H 7.57 0.03 1 1002 94 94 ALA HA H 4.38 0.03 1 1003 94 94 ALA HB H 1.50 0.03 1 1004 94 94 ALA C C 178.03 0.40 1 1005 94 94 ALA CA C 53.46 0.40 1 1006 94 94 ALA CB C 19.35 0.40 1 1007 94 94 ALA N N 123.90 0.20 1 1008 95 95 LYS H H 7.85 0.03 1 1009 95 95 LYS HA H 4.44 0.03 1 1010 95 95 LYS HB2 H 1.81 0.03 2 1011 95 95 LYS HB3 H 1.98 0.03 2 1012 95 95 LYS HG2 H 1.44 0.03 1 1013 95 95 LYS HG3 H 1.44 0.03 1 1014 95 95 LYS HD2 H 1.64 0.03 1 1015 95 95 LYS HD3 H 1.64 0.03 1 1016 95 95 LYS HE2 H 2.89 0.03 1 1017 95 95 LYS HE3 H 2.89 0.03 1 1018 95 95 LYS C C 175.73 0.40 1 1019 95 95 LYS CA C 55.77 0.40 1 1020 95 95 LYS CB C 32.97 0.40 1 1021 95 95 LYS CG C 24.58 0.40 1 1022 95 95 LYS CD C 28.76 0.40 1 1023 95 95 LYS CE C 42.14 0.40 1 1024 95 95 LYS N N 117.72 0.20 1 1025 96 96 MET H H 7.60 0.03 1 1026 96 96 MET HA H 4.26 0.03 1 1027 96 96 MET HB2 H 1.97 0.03 2 1028 96 96 MET HB3 H 2.14 0.03 2 1029 96 96 MET HG2 H 2.56 0.03 1 1030 96 96 MET HG3 H 2.56 0.03 1 1031 96 96 MET HE H 2.06 0.03 1 1032 96 96 MET CA C 57.33 0.40 1 1033 96 96 MET CB C 34.10 0.40 1 1034 96 96 MET CG C 32.72 0.40 1 1035 96 96 MET CE C 17.20 0.40 1 1036 96 96 MET N N 125.77 0.20 1 stop_ save_