data_6820 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure Of The Calcium-loaded N-Terminal Sensor Domain Of Centrin ; _BMRB_accession_number 6820 _BMRB_flat_file_name bmr6820.str _Entry_type original _Submission_date 2005-09-09 _Accession_date 2005-09-29 _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 Hu H. T. . 2 Fagan P. A. . 3 Bunick C. G. . 4 Sheehan J. H. . 5 Chazin W. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 568 "13C chemical shifts" 382 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-11-06 original author 'Original release' 2006-12-28 update author 'adding chemical shift reference, shift error and ambiguity code' stop_ 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 Hu H. T. . 2 Fagan P. A. . 3 Bunick C. G. . 4 Sheehan J. H. . 5 Chazin W. J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 281 _Journal_issue . _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 . loop_ _Keyword 'Calcium Sensor' Calmodulin Centrin 'EF-Hand Calcium Binding Protein' 'Four-Helix Bundle' stop_ save_ ################################## # Molecular system description # ################################## save_system_Caltractin _Saveframe_category molecular_system _Mol_system_name Caltractin _Abbreviation_common Caltractin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Caltractin $Caltractin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Caltractin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Caltractin _Name_variant Centrin _Abbreviation_common Caltractin _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 2014-10-25 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 6918 CRC-N 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Caltractin 'Chlamydomonas reinhardtii' 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 $Caltractin '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 $Caltractin . mM 1 2 . Tris-d11 25 mM . . . CaCl2 . mM 5 10 . H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Caltractin . mM 1 2 [U-15N] Tris-d11 25 mM . . . CaCl2 . mM 5 10 . H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Caltractin . mM 1 2 [U-13C] Tris-d11 25 mM . . . CaCl2 . mM 5 10 . H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Caltractin . mM 1 2 '[U-13C; U-15N]' Tris-d11 25 mM . . . CaCl2 . mM 5 10 . H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Caltractin . mM 1 2 '[U-10% 13C]' Tris-d11 25 mM . . . CaCl2 . mM 5 10 . H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 loop_ _Task processing stop_ _Details Accelrys save_ save_SANE _Saveframe_category software _Name SANE _Version 1 loop_ _Task processing stop_ _Details 'Duggan, B.M.' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Guntert P.' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 7.0 loop_ _Task refinement stop_ _Details 'Pearlman, D.A.' save_ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task collection stop_ _Details Bruker save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_15N-NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY-HSQC' _Sample_label . save_ save_3D_13C-NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY-HSQC' _Sample_label . save_ save_4D_13C-HMQC-NOESY-HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-HMQC-NOESY-HMQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-HMQC-NOESY-HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details '5-10 mM CaCl2' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 7.5 . mM pH 7 . n/a pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 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 GLY HA2 H 3.900 0.03 1 2 . 1 GLY HA3 H 3.900 0.03 1 3 . 1 GLY CA C 43.400 0.40 1 4 . 2 SER HA H 4.533 0.03 1 5 . 2 SER HB2 H 3.905 0.03 1 6 . 2 SER HB3 H 3.905 0.03 1 7 . 2 SER CA C 58.450 0.40 1 8 . 2 SER CB C 63.900 0.40 1 9 . 3 MET HA H 4.530 0.03 1 10 . 3 MET HB2 H 2.023 0.03 1 11 . 3 MET HB3 H 2.023 0.03 1 12 . 3 MET HG2 H 2.566 0.03 1 13 . 3 MET HG3 H 2.566 0.03 1 14 . 3 MET HE H 2.090 0.03 1 15 . 3 MET CA C 55.600 0.40 1 16 . 3 MET CB C 32.900 0.40 1 17 . 3 MET CG C 32.200 0.40 1 18 . 3 MET CE C 17.100 0.40 1 19 . 4 SER HA H 4.533 0.03 1 20 . 4 SER HB2 H 3.905 0.03 1 21 . 4 SER HB3 H 3.905 0.03 1 22 . 4 SER CA C 58.450 0.40 1 23 . 4 SER CB C 63.650 0.40 1 24 . 5 TYR H H 8.172 0.03 1 25 . 5 TYR HA H 4.530 0.03 1 26 . 5 TYR HB2 H 3.030 0.03 1 27 . 5 TYR HB3 H 3.030 0.03 1 28 . 5 TYR HD1 H 7.225 0.03 1 29 . 5 TYR HD2 H 7.225 0.03 1 30 . 5 TYR HE1 H 6.923 0.03 1 31 . 5 TYR HE2 H 6.923 0.03 1 32 . 5 TYR CA C 58.400 0.40 1 33 . 5 TYR CB C 38.700 0.40 1 34 . 5 TYR N N 122.600 0.20 1 35 . 6 LYS H H 8.040 0.03 1 36 . 6 LYS HA H 4.215 0.03 1 37 . 6 LYS HB2 H 1.714 0.03 1 38 . 6 LYS HB3 H 1.790 0.03 1 39 . 6 LYS HG2 H 1.354 0.03 1 40 . 6 LYS HG3 H 1.354 0.03 1 41 . 6 LYS HD2 H 1.640 0.03 1 42 . 6 LYS HD3 H 1.640 0.03 1 43 . 6 LYS HE2 H 2.980 0.03 1 44 . 6 LYS HE3 H 2.980 0.03 1 45 . 6 LYS CA C 56.311 0.40 1 46 . 6 LYS CB C 33.012 0.40 1 47 . 6 LYS CG C 24.693 0.40 1 48 . 6 LYS CD C 29.060 0.40 1 49 . 6 LYS CE C 41.900 0.40 1 50 . 6 LYS N N 123.034 0.20 1 51 . 7 ALA H H 8.176 0.03 1 52 . 7 ALA HA H 4.210 0.03 1 53 . 7 ALA HB H 1.425 0.03 1 54 . 7 ALA CA C 52.944 0.40 1 55 . 7 ALA CB C 19.050 0.40 1 56 . 7 ALA N N 124.572 0.20 1 57 . 8 LYS H H 8.260 0.03 1 58 . 8 LYS N N 119.916 0.20 1 59 . 9 THR H H 8.075 0.03 1 60 . 9 THR HA H 4.310 0.03 1 61 . 9 THR HB H 4.203 0.03 1 62 . 9 THR HG2 H 1.213 0.03 1 63 . 9 THR CA C 62.500 0.40 1 64 . 9 THR CB C 69.700 0.40 1 65 . 9 THR CG2 C 21.650 0.40 1 66 . 9 THR N N 115.740 0.20 1 67 . 10 VAL H H 8.130 0.03 1 68 . 10 VAL HA H 4.140 0.03 1 69 . 10 VAL HB H 2.126 0.03 1 70 . 10 VAL HG1 H 0.970 0.03 1 71 . 10 VAL CA C 62.920 0.40 1 72 . 10 VAL CB C 32.600 0.40 1 73 . 10 VAL CG1 C 21.200 0.40 1 74 . 10 VAL N N 122.930 0.20 1 75 . 11 VAL H H 8.170 0.03 1 76 . 11 VAL HA H 4.200 0.03 1 77 . 11 VAL HB H 2.126 0.03 1 78 . 11 VAL HG1 H 0.970 0.03 1 79 . 11 VAL CA C 62.900 0.40 1 80 . 11 VAL CB C 32.850 0.40 1 81 . 11 VAL CG1 C 21.000 0.40 1 82 . 11 VAL N N 122.930 0.20 1 83 . 12 SER H H 8.311 0.03 1 84 . 12 SER HA H 4.425 0.03 1 85 . 12 SER HB2 H 3.840 0.03 1 86 . 12 SER HB3 H 3.840 0.03 1 87 . 12 SER CA C 58.550 0.40 1 88 . 12 SER CB C 63.620 0.40 1 89 . 12 SER N N 119.025 0.20 1 90 . 13 ALA H H 8.255 0.03 1 91 . 13 ALA HA H 4.365 0.03 1 92 . 13 ALA HB H 1.435 0.03 1 93 . 13 ALA C C 177.590 0.40 1 94 . 13 ALA CA C 52.900 0.40 1 95 . 13 ALA CB C 19.200 0.40 1 96 . 13 ALA N N 126.034 0.20 1 97 . 14 ARG H H 8.210 0.03 1 98 . 14 ARG HA H 4.345 0.03 1 99 . 14 ARG HB2 H 1.804 0.03 1 100 . 14 ARG HB3 H 1.904 0.03 1 101 . 14 ARG HG2 H 1.655 0.03 1 102 . 14 ARG HG3 H 1.655 0.03 1 103 . 14 ARG HD2 H 3.246 0.03 1 104 . 14 ARG HD3 H 3.246 0.03 1 105 . 14 ARG CA C 56.321 0.40 1 106 . 14 ARG CB C 30.695 0.40 1 107 . 14 ARG CG C 27.111 0.40 1 108 . 14 ARG CD C 43.326 0.40 1 109 . 14 ARG N N 119.711 0.20 1 110 . 15 ARG H H 8.390 0.03 1 111 . 15 ARG HA H 4.344 0.03 1 112 . 15 ARG HB2 H 1.820 0.03 1 113 . 15 ARG HB3 H 1.900 0.03 1 114 . 15 ARG HG2 H 1.655 0.03 1 115 . 15 ARG HG3 H 1.655 0.03 1 116 . 15 ARG HD2 H 3.230 0.03 1 117 . 15 ARG HD3 H 3.230 0.03 1 118 . 15 ARG C C 176.040 0.40 1 119 . 15 ARG CA C 56.500 0.40 1 120 . 15 ARG CB C 30.770 0.40 1 121 . 15 ARG CG C 27.024 0.40 1 122 . 15 ARG CD C 43.383 0.40 1 123 . 15 ARG N N 122.000 0.20 1 124 . 16 ASP H H 8.360 0.03 1 125 . 16 ASP HA H 4.620 0.03 1 126 . 16 ASP HB2 H 2.710 0.03 1 127 . 16 ASP HB3 H 2.710 0.03 1 128 . 16 ASP C C 176.220 0.40 1 129 . 16 ASP CA C 54.320 0.40 1 130 . 16 ASP CB C 41.027 0.40 1 131 . 16 ASP N N 120.870 0.20 1 132 . 17 GLN H H 8.250 0.03 1 133 . 17 GLN HA H 4.330 0.03 1 134 . 17 GLN HB2 H 2.020 0.03 1 135 . 17 GLN HB3 H 2.185 0.03 1 136 . 17 GLN HG2 H 2.400 0.03 1 137 . 17 GLN HG3 H 2.400 0.03 1 138 . 17 GLN HE21 H 6.870 0.03 1 139 . 17 GLN HE22 H 7.540 0.03 1 140 . 17 GLN C C 176.080 0.40 1 141 . 17 GLN CA C 56.200 0.40 1 142 . 17 GLN CB C 29.270 0.40 1 143 . 17 GLN CG C 33.780 0.40 1 144 . 17 GLN N N 120.654 0.20 1 145 . 17 GLN NE2 N 112.300 0.20 1 146 . 18 LYS H H 8.345 0.03 1 147 . 18 LYS HA H 4.320 0.03 1 148 . 18 LYS HB2 H 1.850 0.03 1 149 . 18 LYS HB3 H 1.850 0.03 1 150 . 18 LYS HG2 H 1.470 0.03 1 151 . 18 LYS HG3 H 1.470 0.03 1 152 . 18 LYS HD2 H 1.720 0.03 1 153 . 18 LYS HD3 H 1.720 0.03 1 154 . 18 LYS HE2 H 3.030 0.03 1 155 . 18 LYS HE3 H 3.030 0.03 1 156 . 18 LYS C C 176.650 0.40 1 157 . 18 LYS CA C 56.600 0.40 1 158 . 18 LYS CB C 32.749 0.40 1 159 . 18 LYS CG C 24.881 0.40 1 160 . 18 LYS CD C 29.100 0.40 1 161 . 18 LYS CE C 42.197 0.40 1 162 . 18 LYS N N 122.000 0.20 1 163 . 19 LYS H H 8.275 0.03 1 164 . 19 LYS HA H 4.340 0.03 1 165 . 19 LYS HB2 H 1.810 0.03 1 166 . 19 LYS HB3 H 1.880 0.03 1 167 . 19 LYS HG2 H 1.480 0.03 1 168 . 19 LYS HG3 H 1.480 0.03 1 169 . 19 LYS HD2 H 1.740 0.03 1 170 . 19 LYS HD3 H 1.740 0.03 1 171 . 19 LYS HE2 H 3.030 0.03 1 172 . 19 LYS HE3 H 3.030 0.03 1 173 . 19 LYS C C 177.010 0.40 1 174 . 19 LYS CA C 56.554 0.40 1 175 . 19 LYS CB C 32.900 0.40 1 176 . 19 LYS CG C 24.739 0.40 1 177 . 19 LYS CD C 29.117 0.40 1 178 . 19 LYS CE C 42.214 0.40 1 179 . 19 LYS N N 121.700 0.20 1 180 . 20 GLY H H 8.390 0.03 1 181 . 20 GLY HA2 H 3.985 0.03 1 182 . 20 GLY HA3 H 3.985 0.03 1 183 . 20 GLY C C 173.840 0.40 1 184 . 20 GLY CA C 45.194 0.40 1 185 . 20 GLY N N 110.100 0.20 1 186 . 21 ARG H H 8.210 0.03 1 187 . 21 ARG HA H 4.398 0.03 1 188 . 21 ARG HB2 H 1.820 0.03 1 189 . 21 ARG HB3 H 1.900 0.03 1 190 . 21 ARG HG2 H 1.650 0.03 1 191 . 21 ARG HG3 H 1.650 0.03 1 192 . 21 ARG HD2 H 3.220 0.03 1 193 . 21 ARG HD3 H 3.220 0.03 1 194 . 21 ARG C C 176.390 0.40 1 195 . 21 ARG CA C 56.090 0.40 1 196 . 21 ARG CB C 30.943 0.40 1 197 . 21 ARG CG C 26.999 0.40 1 198 . 21 ARG CD C 43.260 0.40 1 199 . 21 ARG N N 121.000 0.20 1 200 . 22 VAL H H 8.210 0.03 1 201 . 22 VAL HA H 4.185 0.03 1 202 . 22 VAL HB H 2.130 0.03 1 203 . 22 VAL HG1 H 0.981 0.03 1 204 . 22 VAL C C 176.320 0.40 1 205 . 22 VAL CA C 62.260 0.40 1 206 . 22 VAL CB C 32.850 0.40 1 207 . 22 VAL CG1 C 20.750 0.40 1 208 . 22 VAL CG2 C 20.750 0.40 1 209 . 22 VAL N N 121.291 0.20 1 210 . 23 GLY H H 8.390 0.03 1 211 . 23 GLY HA2 H 3.930 0.03 1 212 . 23 GLY HA3 H 4.030 0.03 1 213 . 23 GLY C C 173.530 0.40 1 214 . 23 GLY CA C 44.900 0.40 1 215 . 23 GLY N N 112.242 0.20 1 216 . 24 LEU H H 8.070 0.03 1 217 . 24 LEU HA H 4.654 0.03 1 218 . 24 LEU HB2 H 1.600 0.03 1 219 . 24 LEU HB3 H 1.600 0.03 1 220 . 24 LEU HG H 1.723 0.03 1 221 . 24 LEU HD1 H 0.858 0.03 1 222 . 24 LEU HD2 H 0.836 0.03 1 223 . 24 LEU C C 178.142 0.40 1 224 . 24 LEU CA C 54.600 0.40 1 225 . 24 LEU CB C 43.867 0.40 1 226 . 24 LEU CG C 27.100 0.40 1 227 . 24 LEU CD1 C 26.200 0.40 1 228 . 24 LEU CD2 C 24.120 0.40 1 229 . 24 LEU N N 121.680 0.20 1 230 . 25 THR H H 8.720 0.03 1 231 . 25 THR HA H 4.550 0.03 1 232 . 25 THR HB H 4.810 0.03 1 233 . 25 THR HG2 H 1.370 0.03 1 234 . 25 THR C C 175.690 0.40 1 235 . 25 THR CA C 60.600 0.40 1 236 . 25 THR CB C 71.100 0.40 1 237 . 25 THR CG2 C 21.800 0.40 1 238 . 25 THR N N 114.500 0.20 1 239 . 26 GLU H H 9.060 0.03 1 240 . 26 GLU HA H 4.060 0.03 1 241 . 26 GLU HB2 H 2.100 0.03 1 242 . 26 GLU HB3 H 2.100 0.03 1 243 . 26 GLU HG2 H 2.430 0.03 1 244 . 26 GLU HG3 H 2.430 0.03 1 245 . 26 GLU C C 179.300 0.40 1 246 . 26 GLU CA C 59.650 0.40 1 247 . 26 GLU CB C 28.892 0.40 1 248 . 26 GLU CG C 36.500 0.40 1 249 . 26 GLU N N 121.210 0.20 1 250 . 27 GLU H H 8.830 0.03 1 251 . 27 GLU HA H 4.110 0.03 1 252 . 27 GLU HB2 H 2.020 0.03 1 253 . 27 GLU HB3 H 2.113 0.03 1 254 . 27 GLU HG2 H 2.362 0.03 1 255 . 27 GLU HG3 H 2.439 0.03 1 256 . 27 GLU C C 179.455 0.40 1 257 . 27 GLU CA C 60.100 0.40 1 258 . 27 GLU CB C 29.100 0.40 1 259 . 27 GLU CG C 37.043 0.40 1 260 . 27 GLU N N 119.400 0.20 1 261 . 28 GLN H H 7.850 0.03 1 262 . 28 GLN HA H 4.185 0.03 1 263 . 28 GLN HB2 H 1.970 0.03 1 264 . 28 GLN HB3 H 2.420 0.03 1 265 . 28 GLN HG2 H 2.486 0.03 1 266 . 28 GLN HG3 H 2.486 0.03 1 267 . 28 GLN HE21 H 6.780 0.03 1 268 . 28 GLN HE22 H 7.600 0.03 1 269 . 28 GLN C C 179.160 0.40 1 270 . 28 GLN CA C 58.630 0.40 1 271 . 28 GLN CB C 29.420 0.40 1 272 . 28 GLN CG C 34.803 0.40 1 273 . 28 GLN N N 120.060 0.20 1 274 . 28 GLN NE2 N 111.000 0.20 1 275 . 29 LYS H H 8.430 0.03 1 276 . 29 LYS HA H 3.900 0.03 1 277 . 29 LYS HB2 H 2.020 0.03 1 278 . 29 LYS HB3 H 2.020 0.03 1 279 . 29 LYS HG2 H 1.679 0.03 1 280 . 29 LYS HG3 H 1.447 0.03 1 281 . 29 LYS HD2 H 1.782 0.03 1 282 . 29 LYS HD3 H 1.782 0.03 1 283 . 29 LYS HE2 H 2.950 0.03 1 284 . 29 LYS HE3 H 2.950 0.03 1 285 . 29 LYS C C 178.650 0.40 1 286 . 29 LYS CA C 60.850 0.40 1 287 . 29 LYS CB C 32.249 0.40 1 288 . 29 LYS CG C 26.480 0.40 1 289 . 29 LYS CD C 29.700 0.40 1 290 . 29 LYS CE C 42.002 0.40 1 291 . 29 LYS N N 119.470 0.20 1 292 . 30 GLN H H 8.175 0.03 1 293 . 30 GLN HA H 4.130 0.03 1 294 . 30 GLN HB2 H 2.220 0.03 1 295 . 30 GLN HB3 H 2.270 0.03 1 296 . 30 GLN HG2 H 2.501 0.03 1 297 . 30 GLN HG3 H 2.501 0.03 1 298 . 30 GLN HE21 H 6.840 0.03 1 299 . 30 GLN HE22 H 7.790 0.03 1 300 . 30 GLN C C 178.190 0.40 1 301 . 30 GLN CA C 58.600 0.40 1 302 . 30 GLN CB C 27.650 0.40 1 303 . 30 GLN CG C 33.218 0.40 1 304 . 30 GLN N N 119.200 0.20 1 305 . 30 GLN NE2 N 112.324 0.20 1 306 . 31 GLU H H 7.890 0.03 1 307 . 31 GLU HA H 4.160 0.03 1 308 . 31 GLU HB2 H 2.180 0.03 1 309 . 31 GLU HB3 H 2.320 0.03 1 310 . 31 GLU HG2 H 2.350 0.03 1 311 . 31 GLU HG3 H 2.560 0.03 1 312 . 31 GLU C C 179.925 0.40 1 313 . 31 GLU CA C 59.600 0.40 1 314 . 31 GLU CB C 29.600 0.40 1 315 . 31 GLU CG C 36.529 0.40 1 316 . 31 GLU N N 120.270 0.20 1 317 . 32 ILE H H 8.080 0.03 1 318 . 32 ILE HA H 3.990 0.03 1 319 . 32 ILE HB H 2.170 0.03 1 320 . 32 ILE HG12 H 1.088 0.03 1 321 . 32 ILE HG13 H 1.980 0.03 1 322 . 32 ILE HG2 H 1.237 0.03 1 323 . 32 ILE HD1 H 0.797 0.03 1 324 . 32 ILE C C 178.020 0.40 1 325 . 32 ILE CA C 65.300 0.40 1 326 . 32 ILE CB C 37.700 0.40 1 327 . 32 ILE CG1 C 29.998 0.40 1 328 . 32 ILE CG2 C 19.060 0.40 1 329 . 32 ILE CD1 C 13.850 0.40 1 330 . 32 ILE N N 121.100 0.20 1 331 . 33 ARG H H 8.570 0.03 1 332 . 33 ARG HA H 4.185 0.03 1 333 . 33 ARG HB2 H 1.707 0.03 1 334 . 33 ARG HB3 H 2.082 0.03 1 335 . 33 ARG HG2 H 1.600 0.03 1 336 . 33 ARG HG3 H 1.400 0.03 1 337 . 33 ARG HD2 H 2.600 0.03 1 338 . 33 ARG HD3 H 2.530 0.03 1 339 . 33 ARG C C 177.520 0.40 1 340 . 33 ARG CA C 58.600 0.40 1 341 . 33 ARG CB C 28.865 0.40 1 342 . 33 ARG CG C 25.685 0.40 1 343 . 33 ARG CD C 42.032 0.40 1 344 . 33 ARG N N 122.690 0.20 1 345 . 34 GLU H H 8.230 0.03 1 346 . 34 GLU HA H 4.120 0.03 1 347 . 34 GLU HB2 H 2.080 0.03 1 348 . 34 GLU HB3 H 2.210 0.03 1 349 . 34 GLU HG2 H 2.310 0.03 1 350 . 34 GLU HG3 H 2.560 0.03 1 351 . 34 GLU C C 179.430 0.40 1 352 . 34 GLU CA C 59.400 0.40 1 353 . 34 GLU CB C 29.200 0.40 1 354 . 34 GLU CG C 36.670 0.40 1 355 . 34 GLU N N 118.585 0.20 1 356 . 35 ALA H H 7.662 0.03 1 357 . 35 ALA HA H 3.981 0.03 1 358 . 35 ALA HB H 1.700 0.03 1 359 . 35 ALA C C 177.469 0.40 1 360 . 35 ALA CA C 54.959 0.40 1 361 . 35 ALA CB C 17.500 0.40 1 362 . 35 ALA N N 121.820 0.20 1 363 . 36 PHE H H 8.460 0.03 1 364 . 36 PHE HA H 3.180 0.03 1 365 . 36 PHE HB2 H 3.000 0.03 1 366 . 36 PHE HB3 H 3.370 0.03 1 367 . 36 PHE HD1 H 6.760 0.03 1 368 . 36 PHE HD2 H 6.760 0.03 1 369 . 36 PHE HE1 H 7.039 0.03 1 370 . 36 PHE HE2 H 7.039 0.03 1 371 . 36 PHE HZ H 7.270 0.03 1 372 . 36 PHE C C 176.400 0.40 1 373 . 36 PHE CA C 62.050 0.40 1 374 . 36 PHE CB C 39.400 0.40 1 375 . 36 PHE N N 118.820 0.20 1 376 . 37 ASP H H 8.380 0.03 1 377 . 37 ASP HA H 4.280 0.03 1 378 . 37 ASP HB2 H 2.660 0.03 1 379 . 37 ASP HB3 H 2.660 0.03 1 380 . 37 ASP C C 178.200 0.40 1 381 . 37 ASP CA C 57.106 0.40 1 382 . 37 ASP CB C 40.004 0.40 1 383 . 37 ASP N N 116.434 0.20 1 384 . 38 LEU H H 7.455 0.03 1 385 . 38 LEU HA H 3.980 0.03 1 386 . 38 LEU HB2 H 1.520 0.03 1 387 . 38 LEU HB3 H 1.520 0.03 1 388 . 38 LEU HG H 1.360 0.03 1 389 . 38 LEU HD1 H 0.825 0.03 1 390 . 38 LEU HD2 H 0.713 0.03 1 391 . 38 LEU C C 178.930 0.40 1 392 . 38 LEU CA C 57.200 0.40 1 393 . 38 LEU CB C 41.670 0.40 1 394 . 38 LEU CG C 26.435 0.40 1 395 . 38 LEU CD1 C 24.120 0.40 1 396 . 38 LEU CD2 C 24.800 0.40 1 397 . 38 LEU N N 120.200 0.20 1 398 . 39 PHE H H 7.590 0.03 1 399 . 39 PHE HA H 4.630 0.03 1 400 . 39 PHE HB2 H 2.730 0.03 1 401 . 39 PHE HB3 H 2.900 0.03 1 402 . 39 PHE HD1 H 7.198 0.03 1 403 . 39 PHE HD2 H 7.198 0.03 1 404 . 39 PHE HE1 H 7.342 0.03 1 405 . 39 PHE HE2 H 7.342 0.03 1 406 . 39 PHE C C 176.930 0.40 1 407 . 39 PHE CA C 57.400 0.40 1 408 . 39 PHE CB C 38.900 0.40 1 409 . 39 PHE N N 115.860 0.20 1 410 . 40 ASP H H 7.750 0.03 1 411 . 40 ASP HA H 4.570 0.03 1 412 . 40 ASP HB2 H 1.615 0.03 1 413 . 40 ASP HB3 H 2.563 0.03 1 414 . 40 ASP C C 177.360 0.40 1 415 . 40 ASP CA C 52.174 0.40 1 416 . 40 ASP CB C 38.900 0.40 1 417 . 40 ASP N N 120.538 0.20 1 418 . 41 THR H H 7.935 0.03 1 419 . 41 THR HA H 4.060 0.03 1 420 . 41 THR HB H 4.370 0.03 1 421 . 41 THR HG2 H 1.395 0.03 1 422 . 41 THR C C 176.310 0.40 1 423 . 41 THR CA C 64.850 0.40 1 424 . 41 THR CB C 68.900 0.40 1 425 . 41 THR CG2 C 23.000 0.40 1 426 . 41 THR N N 116.880 0.20 1 427 . 42 ASP H H 8.025 0.03 1 428 . 42 ASP HA H 4.790 0.03 1 429 . 42 ASP HB2 H 2.777 0.03 1 430 . 42 ASP HB3 H 3.152 0.03 1 431 . 42 ASP C C 177.760 0.40 1 432 . 42 ASP CA C 52.654 0.40 1 433 . 42 ASP CB C 39.950 0.40 1 434 . 42 ASP N N 117.310 0.20 1 435 . 43 GLY H H 7.870 0.03 1 436 . 43 GLY HA2 H 3.870 0.03 1 437 . 43 GLY HA3 H 3.870 0.03 1 438 . 43 GLY C C 175.310 0.40 1 439 . 43 GLY CA C 47.080 0.40 1 440 . 43 GLY N N 109.400 0.20 1 441 . 44 SER H H 8.610 0.03 1 442 . 44 SER HA H 4.263 0.03 1 443 . 44 SER HB2 H 4.280 0.03 1 444 . 44 SER HB3 H 4.031 0.03 1 445 . 44 SER C C 176.010 0.40 1 446 . 44 SER CA C 60.050 0.40 1 447 . 44 SER CB C 64.720 0.40 1 448 . 44 SER N N 116.380 0.20 1 449 . 45 GLY H H 11.000 0.03 1 450 . 45 GLY HA2 H 3.758 0.03 1 451 . 45 GLY HA3 H 4.460 0.03 1 452 . 45 GLY C C 173.080 0.40 1 453 . 45 GLY CA C 45.350 0.40 1 454 . 45 GLY N N 116.990 0.20 1 455 . 46 THR H H 7.640 0.03 1 456 . 46 THR HA H 5.070 0.03 1 457 . 46 THR HB H 3.820 0.03 1 458 . 46 THR HG2 H 1.192 0.03 1 459 . 46 THR C C 172.780 0.40 1 460 . 46 THR CA C 58.570 0.40 1 461 . 46 THR CB C 73.450 0.40 1 462 . 46 THR CG2 C 23.300 0.40 1 463 . 46 THR N N 107.270 0.20 1 464 . 47 ILE H H 9.945 0.03 1 465 . 47 ILE HA H 4.940 0.03 1 466 . 47 ILE HB H 1.819 0.03 1 467 . 47 ILE HG12 H 0.450 0.03 1 468 . 47 ILE HG13 H 0.965 0.03 1 469 . 47 ILE HG2 H 0.902 0.03 1 470 . 47 ILE HD1 H 0.258 0.03 1 471 . 47 ILE C C 175.420 0.40 1 472 . 47 ILE CA C 59.650 0.40 1 473 . 47 ILE CB C 38.800 0.40 1 474 . 47 ILE CG1 C 27.500 0.40 1 475 . 47 ILE CG2 C 17.600 0.40 1 476 . 47 ILE CD1 C 14.000 0.40 1 477 . 47 ILE N N 128.440 0.20 1 478 . 48 ASP H H 8.990 0.03 1 479 . 48 ASP HA H 4.840 0.03 1 480 . 48 ASP HB2 H 2.555 0.03 1 481 . 48 ASP HB3 H 3.311 0.03 1 482 . 48 ASP C C 175.450 0.40 1 483 . 48 ASP CA C 51.860 0.40 1 484 . 48 ASP CB C 41.950 0.40 1 485 . 48 ASP N N 129.300 0.20 1 486 . 49 ALA H H 8.620 0.03 1 487 . 49 ALA HA H 3.910 0.03 1 488 . 49 ALA HB H 1.450 0.03 1 489 . 49 ALA C C 180.040 0.40 1 490 . 49 ALA CA C 56.030 0.40 1 491 . 49 ALA CB C 18.600 0.40 1 492 . 49 ALA N N 118.480 0.20 1 493 . 50 LYS H H 8.050 0.03 1 494 . 50 LYS HA H 4.080 0.03 1 495 . 50 LYS HB2 H 2.000 0.03 1 496 . 50 LYS HB3 H 2.000 0.03 1 497 . 50 LYS HG2 H 1.528 0.03 1 498 . 50 LYS HG3 H 1.528 0.03 1 499 . 50 LYS HD2 H 1.750 0.03 1 500 . 50 LYS HD3 H 1.750 0.03 1 501 . 50 LYS HE2 H 3.050 0.03 1 502 . 50 LYS HE3 H 3.050 0.03 1 503 . 50 LYS C C 179.700 0.40 1 504 . 50 LYS CA C 59.700 0.40 1 505 . 50 LYS CB C 31.978 0.40 1 506 . 50 LYS CG C 25.173 0.40 1 507 . 50 LYS CD C 29.250 0.40 1 508 . 50 LYS CE C 42.152 0.40 1 509 . 50 LYS N N 119.900 0.20 1 510 . 51 GLU H H 8.800 0.03 1 511 . 51 GLU HA H 4.110 0.03 1 512 . 51 GLU HB2 H 2.180 0.03 1 513 . 51 GLU HB3 H 2.390 0.03 1 514 . 51 GLU HG2 H 2.570 0.03 1 515 . 51 GLU HG3 H 2.810 0.03 1 516 . 51 GLU C C 180.780 0.40 1 517 . 51 GLU CA C 58.300 0.40 1 518 . 51 GLU CB C 30.280 0.40 1 519 . 51 GLU CG C 36.240 0.40 1 520 . 51 GLU N N 121.240 0.20 1 521 . 52 LEU H H 9.060 0.03 1 522 . 52 LEU HA H 3.900 0.03 1 523 . 52 LEU HB2 H 1.528 0.03 1 524 . 52 LEU HB3 H 1.868 0.03 1 525 . 52 LEU HG H 1.610 0.03 1 526 . 52 LEU HD1 H 0.857 0.03 1 527 . 52 LEU HD2 H 0.892 0.03 1 528 . 52 LEU C C 178.470 0.40 1 529 . 52 LEU CA C 57.130 0.40 1 530 . 52 LEU CB C 41.620 0.40 1 531 . 52 LEU CG C 26.800 0.40 1 532 . 52 LEU CD1 C 22.620 0.40 1 533 . 52 LEU CD2 C 26.200 0.40 1 534 . 52 LEU N N 121.081 0.20 1 535 . 53 LYS H H 7.685 0.03 1 536 . 53 LYS HA H 3.780 0.03 1 537 . 53 LYS HB2 H 1.965 0.03 1 538 . 53 LYS HB3 H 2.095 0.03 1 539 . 53 LYS HG2 H 1.433 0.03 1 540 . 53 LYS HG3 H 1.510 0.03 1 541 . 53 LYS HD2 H 1.766 0.03 1 542 . 53 LYS HD3 H 1.766 0.03 1 543 . 53 LYS HE2 H 2.977 0.03 1 544 . 53 LYS HE3 H 2.977 0.03 1 545 . 53 LYS C C 178.250 0.40 1 546 . 53 LYS CA C 60.650 0.40 1 547 . 53 LYS CB C 32.320 0.40 1 548 . 53 LYS CG C 25.310 0.40 1 549 . 53 LYS CD C 29.538 0.40 1 550 . 53 LYS CE C 41.900 0.40 1 551 . 53 LYS N N 119.400 0.20 1 552 . 54 VAL H H 7.350 0.03 1 553 . 54 VAL HA H 3.621 0.03 1 554 . 54 VAL HB H 2.165 0.03 1 555 . 54 VAL HG1 H 1.080 0.03 1 556 . 54 VAL HG2 H 1.160 0.03 1 557 . 54 VAL C C 178.220 0.40 1 558 . 54 VAL CA C 66.250 0.40 1 559 . 54 VAL CB C 32.100 0.40 1 560 . 54 VAL CG1 C 21.350 0.40 1 561 . 54 VAL CG2 C 22.550 0.40 1 562 . 54 VAL N N 117.580 0.20 1 563 . 55 ALA H H 7.740 0.03 1 564 . 55 ALA HA H 3.360 0.03 1 565 . 55 ALA HB H 0.750 0.03 1 566 . 55 ALA C C 178.760 0.40 1 567 . 55 ALA CA C 54.798 0.40 1 568 . 55 ALA CB C 17.550 0.40 1 569 . 55 ALA N N 122.580 0.20 1 570 . 56 MET H H 8.445 0.03 1 571 . 56 MET HA H 4.125 0.03 1 572 . 56 MET HB2 H 1.930 0.03 1 573 . 56 MET HB3 H 2.104 0.03 1 574 . 56 MET HG2 H 2.435 0.03 1 575 . 56 MET HG3 H 2.592 0.03 1 576 . 56 MET HE H 1.756 0.03 1 577 . 56 MET C C 177.050 0.40 1 578 . 56 MET CA C 58.650 0.40 1 579 . 56 MET CB C 32.233 0.40 1 580 . 56 MET CG C 33.550 0.40 1 581 . 56 MET CE C 17.550 0.40 1 582 . 56 MET N N 113.850 0.20 1 583 . 57 ARG H H 7.840 0.03 1 584 . 57 ARG HA H 4.495 0.03 1 585 . 57 ARG HB2 H 2.000 0.03 1 586 . 57 ARG HB3 H 2.000 0.03 1 587 . 57 ARG HG2 H 1.770 0.03 1 588 . 57 ARG HG3 H 1.850 0.03 1 589 . 57 ARG HD2 H 3.290 0.03 1 590 . 57 ARG HD3 H 3.290 0.03 1 591 . 57 ARG C C 180.160 0.40 1 592 . 57 ARG CA C 58.900 0.40 1 593 . 57 ARG CB C 29.860 0.40 1 594 . 57 ARG CG C 27.564 0.40 1 595 . 57 ARG CD C 43.460 0.40 1 596 . 57 ARG N N 119.220 0.20 1 597 . 58 ALA H H 8.022 0.03 1 598 . 58 ALA HA H 4.241 0.03 1 599 . 58 ALA HB H 1.692 0.03 1 600 . 58 ALA C C 179.080 0.40 1 601 . 58 ALA CA C 54.789 0.40 1 602 . 58 ALA CB C 18.300 0.40 1 603 . 58 ALA N N 123.720 0.20 1 604 . 59 LEU H H 7.750 0.03 1 605 . 59 LEU HA H 4.362 0.03 1 606 . 59 LEU HB2 H 1.760 0.03 1 607 . 59 LEU HB3 H 1.960 0.03 2 608 . 59 LEU HG H 1.960 0.03 2 609 . 59 LEU HD1 H 0.950 0.03 1 610 . 59 LEU HD2 H 1.030 0.03 1 611 . 59 LEU C C 176.770 0.40 1 612 . 59 LEU CA C 54.925 0.40 1 613 . 59 LEU CB C 42.561 0.40 1 614 . 59 LEU CG C 26.480 0.40 1 615 . 59 LEU CD1 C 25.750 0.40 1 616 . 59 LEU CD2 C 22.800 0.40 1 617 . 59 LEU N N 116.480 0.20 1 618 . 60 GLY H H 7.732 0.03 1 619 . 60 GLY HA2 H 3.735 0.03 1 620 . 60 GLY HA3 H 4.120 0.03 1 621 . 60 GLY C C 174.290 0.40 1 622 . 60 GLY CA C 45.300 0.40 1 623 . 60 GLY N N 105.720 0.20 1 624 . 61 PHE H H 8.100 0.03 1 625 . 61 PHE HA H 4.790 0.03 1 626 . 61 PHE HB2 H 2.750 0.03 1 627 . 61 PHE HB3 H 3.096 0.03 1 628 . 61 PHE HD1 H 7.251 0.03 1 629 . 61 PHE HD2 H 7.251 0.03 1 630 . 61 PHE HE1 H 7.297 0.03 1 631 . 61 PHE HE2 H 7.297 0.03 1 632 . 61 PHE C C 174.500 0.40 1 633 . 61 PHE CA C 56.538 0.40 1 634 . 61 PHE CB C 40.516 0.40 1 635 . 61 PHE N N 119.820 0.20 1 636 . 62 GLU H H 8.680 0.03 1 637 . 62 GLU HA H 4.700 0.03 1 638 . 62 GLU HB2 H 2.070 0.03 1 639 . 62 GLU HB3 H 1.927 0.03 1 640 . 62 GLU HG2 H 2.226 0.03 1 641 . 62 GLU HG3 H 2.226 0.03 1 642 . 62 GLU CA C 53.468 0.40 1 643 . 62 GLU CB C 30.154 0.40 1 644 . 62 GLU CG C 36.100 0.40 1 645 . 62 GLU N N 121.632 0.20 1 646 . 63 PRO HA H 4.567 0.03 1 647 . 63 PRO HB2 H 2.000 0.03 1 648 . 63 PRO HB3 H 2.100 0.03 1 649 . 63 PRO HG2 H 1.930 0.03 1 650 . 63 PRO HG3 H 2.000 0.03 1 651 . 63 PRO HD2 H 3.620 0.03 1 652 . 63 PRO HD3 H 3.680 0.03 1 653 . 63 PRO C C 176.630 0.40 1 654 . 63 PRO CA C 62.600 0.40 1 655 . 63 PRO CB C 31.800 0.40 1 656 . 63 PRO CG C 27.450 0.40 1 657 . 63 PRO CD C 50.300 0.40 1 658 . 64 LYS H H 8.610 0.03 1 659 . 64 LYS HA H 4.480 0.03 1 660 . 64 LYS HB2 H 1.730 0.03 1 661 . 64 LYS HB3 H 2.175 0.03 1 662 . 64 LYS HG2 H 1.584 0.03 1 663 . 64 LYS HG3 H 1.584 0.03 1 664 . 64 LYS HD2 H 1.750 0.03 1 665 . 64 LYS HD3 H 1.750 0.03 1 666 . 64 LYS HE2 H 3.020 0.03 1 667 . 64 LYS HE3 H 3.020 0.03 1 668 . 64 LYS CA C 55.620 0.40 1 669 . 64 LYS CB C 33.773 0.40 1 670 . 64 LYS CG C 25.400 0.40 1 671 . 64 LYS CD C 29.300 0.40 1 672 . 64 LYS CE C 41.900 0.40 1 673 . 64 LYS N N 121.340 0.20 1 674 . 65 LYS HA H 4.022 0.03 1 675 . 65 LYS HB2 H 1.907 0.03 1 676 . 65 LYS HB3 H 1.982 0.03 1 677 . 65 LYS HG2 H 1.530 0.03 1 678 . 65 LYS HG3 H 1.530 0.03 1 679 . 65 LYS HD2 H 1.760 0.03 1 680 . 65 LYS HD3 H 1.760 0.03 1 681 . 65 LYS HE2 H 3.010 0.03 1 682 . 65 LYS HE3 H 3.010 0.03 1 683 . 65 LYS C C 178.730 0.40 1 684 . 65 LYS CA C 59.966 0.40 1 685 . 65 LYS CB C 32.419 0.40 1 686 . 65 LYS CG C 24.843 0.40 1 687 . 65 LYS CD C 29.372 0.40 1 688 . 65 LYS CE C 41.900 0.40 1 689 . 66 GLU H H 9.400 0.03 1 690 . 66 GLU HA H 4.140 0.03 1 691 . 66 GLU HB2 H 2.100 0.03 1 692 . 66 GLU HB3 H 2.100 0.03 1 693 . 66 GLU HG2 H 2.400 0.03 1 694 . 66 GLU HG3 H 2.400 0.03 1 695 . 66 GLU C C 177.630 0.40 1 696 . 66 GLU CA C 59.300 0.40 1 697 . 66 GLU CB C 29.050 0.40 1 698 . 66 GLU CG C 36.420 0.40 1 699 . 66 GLU N N 118.790 0.20 1 700 . 67 GLU H H 7.640 0.03 1 701 . 67 GLU HA H 4.185 0.03 1 702 . 67 GLU HB2 H 2.140 0.03 1 703 . 67 GLU HB3 H 2.258 0.03 1 704 . 67 GLU HG2 H 2.363 0.03 1 705 . 67 GLU HG3 H 2.363 0.03 1 706 . 67 GLU C C 178.870 0.40 1 707 . 67 GLU CA C 58.500 0.40 1 708 . 67 GLU CB C 29.850 0.40 1 709 . 67 GLU CG C 36.754 0.40 1 710 . 67 GLU N N 119.450 0.20 1 711 . 68 ILE H H 7.855 0.03 1 712 . 68 ILE HA H 3.775 0.03 1 713 . 68 ILE HB H 2.136 0.03 1 714 . 68 ILE HG12 H 1.330 0.03 1 715 . 68 ILE HG13 H 1.540 0.03 1 716 . 68 ILE HG2 H 0.990 0.03 1 717 . 68 ILE HD1 H 0.785 0.03 1 718 . 68 ILE C C 178.510 0.40 1 719 . 68 ILE CA C 63.500 0.40 1 720 . 68 ILE CB C 36.540 0.40 1 721 . 68 ILE CG1 C 28.218 0.40 1 722 . 68 ILE CG2 C 17.680 0.40 1 723 . 68 ILE CD1 C 11.540 0.40 1 724 . 68 ILE N N 121.420 0.20 1 725 . 69 LYS H H 7.820 0.03 1 726 . 69 LYS HA H 3.943 0.03 1 727 . 69 LYS HB2 H 1.895 0.03 1 728 . 69 LYS HB3 H 1.895 0.03 1 729 . 69 LYS HG2 H 1.574 0.03 1 730 . 69 LYS HG3 H 1.442 0.03 1 731 . 69 LYS HD2 H 1.710 0.03 1 732 . 69 LYS HD3 H 1.710 0.03 1 733 . 69 LYS HE2 H 3.010 0.03 1 734 . 69 LYS HE3 H 3.010 0.03 1 735 . 69 LYS C C 179.300 0.40 1 736 . 69 LYS CA C 59.800 0.40 1 737 . 69 LYS CB C 32.100 0.40 1 738 . 69 LYS CG C 24.983 0.40 1 739 . 69 LYS CD C 29.325 0.40 1 740 . 69 LYS CE C 41.950 0.40 1 741 . 69 LYS N N 119.060 0.20 1 742 . 70 LYS H H 7.720 0.03 1 743 . 70 LYS HA H 4.080 0.03 1 744 . 70 LYS HB2 H 1.930 0.03 1 745 . 70 LYS HB3 H 1.930 0.03 1 746 . 70 LYS HG2 H 1.546 0.03 1 747 . 70 LYS HG3 H 1.445 0.03 1 748 . 70 LYS HD2 H 1.730 0.03 1 749 . 70 LYS HD3 H 1.730 0.03 1 750 . 70 LYS HE2 H 2.990 0.03 1 751 . 70 LYS HE3 H 2.990 0.03 1 752 . 70 LYS C C 178.450 0.40 1 753 . 70 LYS CA C 59.200 0.40 1 754 . 70 LYS CB C 32.400 0.40 1 755 . 70 LYS CG C 24.934 0.40 1 756 . 70 LYS CD C 29.358 0.40 1 757 . 70 LYS CE C 42.104 0.40 1 758 . 70 LYS N N 119.700 0.20 1 759 . 71 MET H H 8.022 0.03 1 760 . 71 MET HA H 4.130 0.03 1 761 . 71 MET HB2 H 2.094 0.03 1 762 . 71 MET HB3 H 2.180 0.03 1 763 . 71 MET HG2 H 2.560 0.03 1 764 . 71 MET HG3 H 2.450 0.03 1 765 . 71 MET HE H 1.900 0.03 1 766 . 71 MET C C 178.500 0.40 1 767 . 71 MET CA C 58.950 0.40 1 768 . 71 MET CB C 32.600 0.40 1 769 . 71 MET CG C 32.146 0.40 1 770 . 71 MET CE C 17.200 0.40 1 771 . 71 MET N N 119.620 0.20 1 772 . 72 ILE H H 8.280 0.03 1 773 . 72 ILE HA H 3.493 0.03 1 774 . 72 ILE HB H 1.918 0.03 1 775 . 72 ILE HG12 H 0.893 0.03 1 776 . 72 ILE HG13 H 1.769 0.03 1 777 . 72 ILE HG2 H 0.837 0.03 1 778 . 72 ILE HD1 H 0.778 0.03 1 779 . 72 ILE C C 177.360 0.40 1 780 . 72 ILE CA C 65.850 0.40 1 781 . 72 ILE CB C 37.431 0.40 1 782 . 72 ILE CG1 C 30.100 0.40 1 783 . 72 ILE CG2 C 16.730 0.40 1 784 . 72 ILE CD1 C 12.640 0.40 1 785 . 72 ILE N N 117.850 0.20 1 786 . 73 SER H H 7.980 0.03 1 787 . 73 SER HA H 4.280 0.03 1 788 . 73 SER HB2 H 4.036 0.03 1 789 . 73 SER HB3 H 4.036 0.03 1 790 . 73 SER C C 175.930 0.40 1 791 . 73 SER CA C 61.600 0.40 1 792 . 73 SER CB C 62.950 0.40 1 793 . 73 SER N N 113.768 0.20 1 794 . 74 GLU H H 7.670 0.03 1 795 . 74 GLU HA H 4.160 0.03 1 796 . 74 GLU HB2 H 2.058 0.03 1 797 . 74 GLU HB3 H 2.174 0.03 1 798 . 74 GLU HG2 H 2.250 0.03 1 799 . 74 GLU HG3 H 2.450 0.03 1 800 . 74 GLU C C 177.820 0.40 1 801 . 74 GLU CA C 58.400 0.40 1 802 . 74 GLU CB C 30.400 0.40 1 803 . 74 GLU CG C 36.380 0.40 1 804 . 74 GLU N N 118.780 0.20 1 805 . 75 ILE H H 7.665 0.03 1 806 . 75 ILE HA H 4.272 0.03 1 807 . 75 ILE HB H 1.960 0.03 1 808 . 75 ILE HG12 H 1.400 0.03 1 809 . 75 ILE HG13 H 1.528 0.03 1 810 . 75 ILE HG2 H 0.950 0.03 1 811 . 75 ILE HD1 H 0.815 0.03 1 812 . 75 ILE C C 176.750 0.40 1 813 . 75 ILE CA C 61.200 0.40 1 814 . 75 ILE CB C 39.090 0.40 1 815 . 75 ILE CG1 C 27.013 0.40 1 816 . 75 ILE CG2 C 19.050 0.40 1 817 . 75 ILE CD1 C 13.450 0.40 1 818 . 75 ILE N N 114.226 0.20 1 819 . 76 ASP H H 8.230 0.03 1 820 . 76 ASP HA H 4.622 0.03 1 821 . 76 ASP HB2 H 2.400 0.03 1 822 . 76 ASP HB3 H 2.950 0.03 1 823 . 76 ASP C C 177.035 0.40 1 824 . 76 ASP CA C 53.400 0.40 1 825 . 76 ASP CB C 40.160 0.40 1 826 . 76 ASP N N 120.700 0.20 1 827 . 77 LYS H H 8.360 0.03 1 828 . 77 LYS HA H 4.272 0.03 1 829 . 77 LYS HB2 H 1.990 0.03 1 830 . 77 LYS HB3 H 1.990 0.03 1 831 . 77 LYS HG2 H 1.620 0.03 1 832 . 77 LYS HG3 H 1.620 0.03 1 833 . 77 LYS HD2 H 1.762 0.03 1 834 . 77 LYS HD3 H 1.762 0.03 1 835 . 77 LYS HE2 H 3.090 0.03 1 836 . 77 LYS HE3 H 3.090 0.03 1 837 . 77 LYS C C 177.360 0.40 1 838 . 77 LYS CA C 57.600 0.40 1 839 . 77 LYS CB C 33.064 0.40 1 840 . 77 LYS CG C 24.617 0.40 1 841 . 77 LYS CD C 28.807 0.40 1 842 . 77 LYS CE C 42.225 0.40 1 843 . 77 LYS N N 126.750 0.20 1 844 . 78 ASP H H 8.070 0.03 1 845 . 78 ASP HA H 4.785 0.03 1 846 . 78 ASP HB2 H 2.760 0.03 1 847 . 78 ASP HB3 H 3.153 0.03 1 848 . 78 ASP C C 177.550 0.40 1 849 . 78 ASP CA C 52.394 0.40 1 850 . 78 ASP CB C 40.300 0.40 1 851 . 78 ASP N N 115.307 0.20 1 852 . 79 GLY H H 7.855 0.03 1 853 . 79 GLY HA2 H 3.800 0.03 1 854 . 79 GLY HA3 H 3.930 0.03 1 855 . 79 GLY C C 175.266 0.40 1 856 . 79 GLY CA C 46.950 0.40 1 857 . 79 GLY N N 109.000 0.20 1 858 . 80 SER H H 8.480 0.03 1 859 . 80 SER HA H 4.260 0.03 1 860 . 80 SER HB2 H 4.280 0.03 1 861 . 80 SER HB3 H 4.035 0.03 1 862 . 80 SER C C 176.000 0.40 1 863 . 80 SER CA C 60.080 0.40 1 864 . 80 SER CB C 64.850 0.40 1 865 . 80 SER N N 116.550 0.20 1 866 . 81 GLY H H 10.890 0.03 1 867 . 81 GLY HA2 H 3.465 0.03 1 868 . 81 GLY HA3 H 4.265 0.03 1 869 . 81 GLY C C 172.660 0.40 1 870 . 81 GLY CA C 45.450 0.40 1 871 . 81 GLY N N 116.590 0.20 1 872 . 82 THR H H 7.700 0.03 1 873 . 82 THR HA H 4.700 0.03 1 874 . 82 THR HB H 3.910 0.03 1 875 . 82 THR HG2 H 1.180 0.03 1 876 . 82 THR C C 172.780 0.40 1 877 . 82 THR CA C 58.300 0.40 1 878 . 82 THR CB C 73.450 0.40 1 879 . 82 THR CG2 C 22.060 0.40 1 880 . 82 THR N N 106.780 0.20 1 881 . 83 ILE H H 9.590 0.03 1 882 . 83 ILE HA H 5.125 0.03 1 883 . 83 ILE HB H 2.250 0.03 1 884 . 83 ILE HG12 H 1.465 0.03 1 885 . 83 ILE HG13 H 1.235 0.03 1 886 . 83 ILE HG2 H 1.290 0.03 1 887 . 83 ILE HD1 H 0.806 0.03 1 888 . 83 ILE C C 175.650 0.40 1 889 . 83 ILE CA C 59.150 0.40 1 890 . 83 ILE CB C 38.750 0.40 1 891 . 83 ILE CG1 C 27.400 0.40 1 892 . 83 ILE CG2 C 18.350 0.40 1 893 . 83 ILE CD1 C 13.100 0.40 1 894 . 83 ILE N N 127.210 0.20 1 895 . 84 ASP H H 9.260 0.03 1 896 . 84 ASP HA H 5.234 0.03 1 897 . 84 ASP HB2 H 2.690 0.03 1 898 . 84 ASP HB3 H 3.368 0.03 1 899 . 84 ASP C C 175.690 0.40 1 900 . 84 ASP CA C 52.690 0.40 1 901 . 84 ASP CB C 41.546 0.40 1 902 . 84 ASP N N 129.580 0.20 1 903 . 85 PHE H H 8.830 0.03 1 904 . 85 PHE HA H 3.495 0.03 1 905 . 85 PHE HB2 H 2.227 0.03 1 906 . 85 PHE HB3 H 2.586 0.03 1 907 . 85 PHE HD1 H 6.713 0.03 1 908 . 85 PHE HD2 H 6.713 0.03 1 909 . 85 PHE HE1 H 7.180 0.03 1 910 . 85 PHE HE2 H 7.180 0.03 1 911 . 85 PHE C C 176.270 0.40 1 912 . 85 PHE CA C 62.250 0.40 1 913 . 85 PHE CB C 38.471 0.40 1 914 . 85 PHE N N 118.700 0.20 1 915 . 86 GLU H H 8.030 0.03 1 916 . 86 GLU HA H 3.670 0.03 1 917 . 86 GLU HB2 H 2.100 0.03 1 918 . 86 GLU HB3 H 2.100 0.03 1 919 . 86 GLU HG2 H 2.332 0.03 1 920 . 86 GLU HG3 H 2.332 0.03 1 921 . 86 GLU C C 180.380 0.40 1 922 . 86 GLU CA C 60.000 0.40 1 923 . 86 GLU CB C 28.717 0.40 1 924 . 86 GLU CG C 36.805 0.40 1 925 . 86 GLU N N 118.390 0.20 1 926 . 87 GLU H H 8.622 0.03 1 927 . 87 GLU HA H 4.110 0.03 1 928 . 87 GLU HB2 H 2.080 0.03 1 929 . 87 GLU HB3 H 2.550 0.03 1 930 . 87 GLU HG2 H 2.480 0.03 1 931 . 87 GLU HG3 H 2.990 0.03 1 932 . 87 GLU C C 178.920 0.40 1 933 . 87 GLU CA C 58.650 0.40 1 934 . 87 GLU CB C 29.600 0.40 1 935 . 87 GLU CG C 36.839 0.40 1 936 . 87 GLU N N 121.269 0.20 1 937 . 88 PHE H H 8.900 0.03 1 938 . 88 PHE HA H 4.005 0.03 1 939 . 88 PHE HB2 H 3.270 0.03 1 940 . 88 PHE HB3 H 3.270 0.03 1 941 . 88 PHE HD1 H 7.103 0.03 1 942 . 88 PHE HD2 H 7.103 0.03 1 943 . 88 PHE HE1 H 7.454 0.03 1 944 . 88 PHE HE2 H 7.454 0.03 1 945 . 88 PHE HZ H 7.358 0.03 1 946 . 88 PHE C C 176.852 0.40 1 947 . 88 PHE CA C 61.500 0.40 1 948 . 88 PHE CB C 40.488 0.40 1 949 . 88 PHE N N 123.100 0.20 1 950 . 89 LEU H H 8.830 0.03 1 951 . 89 LEU HA H 3.655 0.03 1 952 . 89 LEU HB2 H 1.214 0.03 1 953 . 89 LEU HB3 H 1.490 0.03 1 954 . 89 LEU HG H 1.288 0.03 1 955 . 89 LEU HD1 H 0.787 0.03 1 956 . 89 LEU HD2 H 0.787 0.03 1 957 . 89 LEU C C 179.930 0.40 1 958 . 89 LEU CA C 58.600 0.40 1 959 . 89 LEU CB C 41.266 0.40 1 960 . 89 LEU CG C 26.800 0.40 1 961 . 89 LEU CD1 C 25.500 0.40 1 962 . 89 LEU CD2 C 25.200 0.40 1 963 . 89 LEU N N 120.600 0.20 1 964 . 90 THR H H 7.860 0.03 1 965 . 90 THR HA H 3.786 0.03 1 966 . 90 THR HB H 4.378 0.03 1 967 . 90 THR HG2 H 1.246 0.03 1 968 . 90 THR C C 175.886 0.40 1 969 . 90 THR CA C 66.800 0.40 1 970 . 90 THR CB C 68.400 0.40 1 971 . 90 THR CG2 C 21.840 0.40 1 972 . 90 THR N N 116.920 0.20 1 973 . 91 MET H H 7.665 0.03 1 974 . 91 MET HA H 3.970 0.03 1 975 . 91 MET HB2 H 2.050 0.03 1 976 . 91 MET HB3 H 2.220 0.03 1 977 . 91 MET HG2 H 2.270 0.03 1 978 . 91 MET HG3 H 2.520 0.03 1 979 . 91 MET HE H 1.723 0.03 1 980 . 91 MET C C 177.836 0.40 1 981 . 91 MET CA C 59.000 0.40 1 982 . 91 MET CB C 32.520 0.40 1 983 . 91 MET CG C 31.650 0.40 1 984 . 91 MET CE C 17.400 0.40 1 985 . 91 MET N N 122.010 0.20 1 986 . 92 MET H H 8.110 0.03 1 987 . 92 MET HA H 4.312 0.03 1 988 . 92 MET HB2 H 1.876 0.03 1 989 . 92 MET HB3 H 1.940 0.03 1 990 . 92 MET HG2 H 1.950 0.03 1 991 . 92 MET HG3 H 1.950 0.03 1 992 . 92 MET HE H 1.960 0.03 1 993 . 92 MET C C 178.370 0.40 1 994 . 92 MET CA C 56.064 0.40 1 995 . 92 MET CB C 31.730 0.40 1 996 . 92 MET CG C 32.600 0.40 1 997 . 92 MET CE C 16.850 0.40 1 998 . 92 MET N N 115.500 0.20 1 999 . 93 THR H H 7.890 0.03 1 1000 . 93 THR HA H 4.297 0.03 1 1001 . 93 THR HB H 4.335 0.03 1 1002 . 93 THR HG2 H 1.220 0.03 1 1003 . 93 THR C C 175.390 0.40 1 1004 . 93 THR CA C 63.220 0.40 1 1005 . 93 THR CB C 69.800 0.40 1 1006 . 93 THR CG2 C 21.800 0.40 1 1007 . 93 THR N N 110.800 0.20 1 1008 . 94 ALA H H 7.570 0.03 1 1009 . 94 ALA HA H 4.380 0.03 1 1010 . 94 ALA HB H 1.500 0.03 1 1011 . 94 ALA C C 178.035 0.40 1 1012 . 94 ALA CA C 53.460 0.40 1 1013 . 94 ALA CB C 19.350 0.40 1 1014 . 94 ALA N N 123.900 0.20 1 1015 . 95 LYS H H 7.848 0.03 1 1016 . 95 LYS HA H 4.440 0.03 1 1017 . 95 LYS HB2 H 1.815 0.03 1 1018 . 95 LYS HB3 H 1.976 0.03 1 1019 . 95 LYS HG2 H 1.444 0.03 1 1020 . 95 LYS HG3 H 1.444 0.03 1 1021 . 95 LYS HD2 H 1.641 0.03 1 1022 . 95 LYS HD3 H 1.641 0.03 1 1023 . 95 LYS HE2 H 2.890 0.03 1 1024 . 95 LYS HE3 H 2.890 0.03 1 1025 . 95 LYS C C 175.730 0.40 1 1026 . 95 LYS CA C 55.765 0.40 1 1027 . 95 LYS CB C 32.968 0.40 1 1028 . 95 LYS CG C 24.577 0.40 1 1029 . 95 LYS CD C 28.760 0.40 1 1030 . 95 LYS CE C 42.144 0.40 1 1031 . 95 LYS N N 117.721 0.20 1 1032 . 96 MET H H 7.600 0.03 1 1033 . 96 MET HA H 4.257 0.03 1 1034 . 96 MET HB2 H 1.970 0.03 1 1035 . 96 MET HB3 H 2.137 0.03 1 1036 . 96 MET HG2 H 2.555 0.03 1 1037 . 96 MET HG3 H 2.555 0.03 1 1038 . 96 MET HE H 2.055 0.03 1 1039 . 96 MET CA C 57.328 0.40 1 1040 . 96 MET CB C 34.100 0.40 1 1041 . 96 MET CG C 32.720 0.40 1 1042 . 96 MET CE C 17.200 0.40 1 1043 . 96 MET N N 125.770 0.20 1 stop_ save_