data_15465 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE N-TERMINAL DOMAIN OF PH1500 ; _BMRB_accession_number 15465 _BMRB_flat_file_name bmr15465.str _Entry_type original _Submission_date 2007-09-11 _Accession_date 2007-09-11 _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 Varnay I. . . 2 Truffault V. . . 3 Coles M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 471 "13C chemical shifts" 345 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-12 original author . stop_ _Original_release_date 2009-10-12 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Solution Structure of Ph1500-N' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Varnay I. . . 2 Djuranovic S. . . 3 Truffault V. . . 4 Lupas A. . . 5 Kessler H. . . 6 Coles M. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ph1500N _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HYPOTHETICAL PROTEIN PH1500' $HYPOTHETICAL_PROTEIN_PH1500 stop_ _System_molecular_weight 9456.377 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HYPOTHETICAL_PROTEIN_PH1500 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HYPOTHETICAL_PROTEIN_PH1500 _Molecular_mass 9456.377 _Mol_thiol_state 'not present' _Details 'cis-P66, cis-P68' ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; HHHHHHMEGVIMSELKLKPL PKVELPPDFVDVIRIKLQGK TVRTGDVIGISILGKEVKFK VVQAYPSPLRVEDRTKITLV THP ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 MET 8 GLU 9 GLY 10 VAL 11 ILE 12 MET 13 SER 14 GLU 15 LEU 16 LYS 17 LEU 18 LYS 19 PRO 20 LEU 21 PRO 22 LYS 23 VAL 24 GLU 25 LEU 26 PRO 27 PRO 28 ASP 29 PHE 30 VAL 31 ASP 32 VAL 33 ILE 34 ARG 35 ILE 36 LYS 37 LEU 38 GLN 39 GLY 40 LYS 41 THR 42 VAL 43 ARG 44 THR 45 GLY 46 ASP 47 VAL 48 ILE 49 GLY 50 ILE 51 SER 52 ILE 53 LEU 54 GLY 55 LYS 56 GLU 57 VAL 58 LYS 59 PHE 60 LYS 61 VAL 62 VAL 63 GLN 64 ALA 65 TYR 66 PRO 67 SER 68 PRO 69 LEU 70 ARG 71 VAL 72 GLU 73 ASP 74 ARG 75 THR 76 LYS 77 ILE 78 THR 79 LEU 80 VAL 81 THR 82 HIS 83 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 18978 Ph1500 91.57 147 100.00 100.00 2.95e-44 PDB 2JV2 "Solution Structure Of The N-Terminal Domain Of Ph1500" 100.00 83 100.00 100.00 1.00e-49 PDB 2M3X "Solution Structure Of Ph1500: A Homohexameric Protein Centered On A 12-bladed Beta-propeller" 91.57 147 100.00 100.00 2.95e-44 DBJ BAA30608 "148aa long hypothetical protein [Pyrococcus horikoshii OT3]" 92.77 148 100.00 100.00 3.48e-45 REF WP_048053406 "ATPase [Pyrococcus horikoshii]" 86.75 143 100.00 100.00 1.66e-41 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $HYPOTHETICAL_PROTEIN_PH1500 'Pyrococcus horikoshii' 53953 Archaea . PYROCOCCUS HORIKOSHII PH1500 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 $HYPOTHETICAL_PROTEIN_PH1500 'recombinant technology' BACTERIA ESCHERICHIA COLI . PLASMID pET30b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HYPOTHETICAL_PROTEIN_PH1500 1 mM 'natural abundance' 'PHOSPHATE BUFFER' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HYPOTHETICAL_PROTEIN_PH1500 1 mM '[U-100% 15N]' 'PHOSPHATE BUFFER' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HYPOTHETICAL_PROTEIN_PH1500 1 mM '[U-100% 13C; U-100% 15N]' 'PHOSPHATE BUFFER' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH-2.9.4A _Saveframe_category software _Name 'X-PLOR NIH' _Version NIH-2.9.4A loop_ _Vendor _Address _Electronic_address 'BRUNGER, A' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_15N-SEPARATED__NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_15N-SEPARATED_ NOESY' _Sample_label $sample_2 save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_2 save_ save_HNHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_2 save_ save_CNH-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name CNH-NOESY _Sample_label $sample_3 save_ save_3D_13C-SEPARATED_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-SEPARATED_NOESY _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D NOESY' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HYPOTHETICAL PROTEIN PH1500' _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 9 9 GLY H H 8.39 0.02 1 2 9 9 GLY HA2 H 3.90 0.02 2 3 9 9 GLY HA3 H 3.86 0.02 2 4 9 9 GLY CA C 45.15 0.05 1 5 9 9 GLY N N 110.00 0.05 1 6 10 10 VAL H H 7.87 0.02 1 7 10 10 VAL HA H 4.04 0.02 1 8 10 10 VAL HB H 1.95 0.02 1 9 10 10 VAL HG1 H 0.81 0.02 1 10 10 10 VAL HG2 H 0.81 0.02 1 11 10 10 VAL C C 175.88 0.05 1 12 10 10 VAL CA C 62.11 0.05 1 13 10 10 VAL CB C 32.76 0.05 1 14 10 10 VAL CG1 C 20.72 0.05 1 15 10 10 VAL CG2 C 20.72 0.05 1 16 10 10 VAL N N 119.73 0.05 1 17 11 11 ILE H H 8.23 0.02 1 18 11 11 ILE HA H 4.09 0.02 1 19 11 11 ILE HB H 1.75 0.02 1 20 11 11 ILE HD1 H 0.71 0.02 1 21 11 11 ILE HG12 H 1.39 0.02 2 22 11 11 ILE HG13 H 1.07 0.02 2 23 11 11 ILE HG2 H 0.77 0.02 1 24 11 11 ILE C C 175.85 0.05 1 25 11 11 ILE CA C 60.80 0.05 1 26 11 11 ILE CB C 38.47 0.05 1 27 11 11 ILE CD1 C 12.54 0.05 1 28 11 11 ILE CG1 C 27.13 0.05 1 29 11 11 ILE CG2 C 17.41 0.05 1 30 11 11 ILE N N 125.57 0.05 1 31 12 12 MET H H 8.37 0.02 1 32 12 12 MET HA H 4.54 0.02 1 33 12 12 MET HB2 H 2.03 0.02 1 34 12 12 MET HB3 H 1.95 0.02 1 35 12 12 MET HE H 2.00 0.02 1 36 12 12 MET HG2 H 2.54 0.02 2 37 12 12 MET HG3 H 2.45 0.02 2 38 12 12 MET C C 174.83 0.05 1 39 12 12 MET CA C 54.79 0.05 1 40 12 12 MET CB C 32.64 0.05 1 41 12 12 MET CE C 16.91 0.05 1 42 12 12 MET CG C 31.92 0.05 1 43 12 12 MET N N 125.93 0.05 1 44 13 13 SER H H 7.99 0.02 1 45 13 13 SER HA H 5.03 0.02 1 46 13 13 SER HB2 H 3.97 0.02 1 47 13 13 SER HB3 H 3.85 0.02 1 48 13 13 SER C C 174.33 0.05 1 49 13 13 SER CA C 57.32 0.05 1 50 13 13 SER CB C 64.79 0.05 1 51 13 13 SER N N 116.40 0.05 1 52 14 14 GLU H H 9.43 0.02 1 53 14 14 GLU HA H 5.25 0.02 1 54 14 14 GLU HB2 H 1.93 0.02 1 55 14 14 GLU HB3 H 1.93 0.02 1 56 14 14 GLU HG2 H 2.09 0.02 2 57 14 14 GLU HG3 H 1.98 0.02 2 58 14 14 GLU C C 172.98 0.05 1 59 14 14 GLU CA C 55.39 0.05 1 60 14 14 GLU CB C 33.91 0.05 1 61 14 14 GLU CG C 36.23 0.05 1 62 14 14 GLU N N 123.67 0.05 1 63 15 15 LEU H H 8.93 0.02 1 64 15 15 LEU HA H 4.87 0.02 1 65 15 15 LEU HB2 H 1.58 0.02 1 66 15 15 LEU HB3 H 1.23 0.02 1 67 15 15 LEU HD1 H 0.70 0.02 2 68 15 15 LEU HD2 H 0.80 0.02 2 69 15 15 LEU HG H 1.34 0.02 1 70 15 15 LEU C C 174.00 0.05 1 71 15 15 LEU CA C 53.02 0.05 1 72 15 15 LEU CB C 46.04 0.05 1 73 15 15 LEU CD1 C 26.20 0.05 2 74 15 15 LEU CD2 C 26.14 0.05 2 75 15 15 LEU CG C 26.50 0.05 1 76 15 15 LEU N N 125.35 0.05 1 77 16 16 LYS H H 8.84 0.02 1 78 16 16 LYS HA H 5.36 0.02 1 79 16 16 LYS HB2 H 1.73 0.02 1 80 16 16 LYS HB3 H 1.49 0.02 1 81 16 16 LYS HD2 H 1.55 0.02 1 82 16 16 LYS HD3 H 1.55 0.02 1 83 16 16 LYS HE2 H 2.77 0.02 1 84 16 16 LYS HE3 H 2.77 0.02 1 85 16 16 LYS HG2 H 1.36 0.02 2 86 16 16 LYS HG3 H 1.13 0.02 2 87 16 16 LYS C C 175.66 0.05 1 88 16 16 LYS CA C 54.94 0.05 1 89 16 16 LYS CB C 34.28 0.05 1 90 16 16 LYS CD C 29.47 0.05 1 91 16 16 LYS CE C 42.06 0.05 1 92 16 16 LYS CG C 25.44 0.05 1 93 16 16 LYS N N 124.64 0.05 1 94 17 17 LEU H H 8.82 0.02 1 95 17 17 LEU HA H 5.43 0.02 1 96 17 17 LEU HB2 H 1.66 0.02 1 97 17 17 LEU HB3 H 1.29 0.02 1 98 17 17 LEU HD1 H 0.38 0.02 1 99 17 17 LEU HD2 H 0.66 0.02 1 100 17 17 LEU HG H 1.44 0.02 1 101 17 17 LEU C C 174.63 0.05 1 102 17 17 LEU CA C 52.90 0.05 1 103 17 17 LEU CB C 46.91 0.05 1 104 17 17 LEU CD1 C 26.20 0.05 1 105 17 17 LEU CD2 C 25.33 0.05 1 106 17 17 LEU CG C 26.55 0.05 1 107 17 17 LEU N N 123.46 0.05 1 108 18 18 LYS H H 9.11 0.02 1 109 18 18 LYS HA H 5.49 0.02 1 110 18 18 LYS HB2 H 1.57 0.02 1 111 18 18 LYS HB3 H 1.75 0.02 1 112 18 18 LYS HD2 H 1.49 0.02 1 113 18 18 LYS HD3 H 1.49 0.02 1 114 18 18 LYS HE2 H 2.76 0.02 1 115 18 18 LYS HE3 H 2.76 0.02 1 116 18 18 LYS HG2 H 1.39 0.02 2 117 18 18 LYS HG3 H 1.32 0.02 2 118 18 18 LYS CA C 52.27 0.05 1 119 18 18 LYS CB C 37.50 0.05 1 120 18 18 LYS CD C 29.66 0.05 1 121 18 18 LYS CE C 42.06 0.05 1 122 18 18 LYS CG C 24.04 0.05 1 123 18 18 LYS N N 122.23 0.05 1 124 19 19 PRO HA H 4.10 0.02 1 125 19 19 PRO HB2 H 1.96 0.02 1 126 19 19 PRO HB3 H 1.96 0.02 1 127 19 19 PRO HD2 H 4.07 0.02 2 128 19 19 PRO HD3 H 3.76 0.02 2 129 19 19 PRO HG2 H 2.25 0.02 2 130 19 19 PRO HG3 H 1.87 0.02 2 131 19 19 PRO CA C 62.44 0.05 1 132 19 19 PRO CB C 30.64 0.05 1 133 19 19 PRO CD C 51.09 0.05 1 134 19 19 PRO CG C 27.31 0.05 1 135 20 20 LEU H H 8.49 0.02 1 136 20 20 LEU HA H 4.32 0.02 1 137 20 20 LEU HB2 H 1.60 0.02 1 138 20 20 LEU HB3 H 1.46 0.02 1 139 20 20 LEU HD1 H 0.78 0.02 1 140 20 20 LEU HD2 H 0.78 0.02 1 141 20 20 LEU HG H 1.51 0.02 1 142 20 20 LEU CA C 57.68 0.05 1 143 20 20 LEU CB C 38.76 0.05 1 144 20 20 LEU CD1 C 25.46 0.05 1 145 20 20 LEU CD2 C 23.38 0.05 1 146 20 20 LEU CG C 28.46 0.05 1 147 20 20 LEU N N 123.25 0.05 1 148 21 21 PRO HA H 4.53 0.02 1 149 21 21 PRO HB2 H 1.70 0.02 1 150 21 21 PRO HB3 H 1.70 0.02 1 151 21 21 PRO HD2 H 3.50 0.02 1 152 21 21 PRO HD3 H 3.64 0.02 1 153 21 21 PRO HG2 H 2.07 0.02 2 154 21 21 PRO HG3 H 1.72 0.02 2 155 21 21 PRO CA C 62.88 0.05 1 156 21 21 PRO CB C 31.42 0.05 1 157 21 21 PRO CD C 49.45 0.05 1 158 21 21 PRO CG C 27.45 0.05 1 159 22 22 LYS H H 8.18 0.02 1 160 22 22 LYS HA H 4.11 0.02 1 161 22 22 LYS HB2 H 1.71 0.02 2 162 22 22 LYS HB3 H 1.62 0.02 2 163 22 22 LYS HD2 H 1.61 0.02 1 164 22 22 LYS HD3 H 1.61 0.02 1 165 22 22 LYS HE2 H 2.90 0.02 1 166 22 22 LYS HE3 H 2.90 0.02 1 167 22 22 LYS HG2 H 1.30 0.02 2 168 22 22 LYS HG3 H 1.18 0.02 2 169 22 22 LYS C C 175.68 0.05 1 170 22 22 LYS CA C 56.21 0.05 1 171 22 22 LYS CB C 30.66 0.05 1 172 22 22 LYS CD C 28.92 0.05 1 173 22 22 LYS CE C 42.05 0.05 1 174 22 22 LYS CG C 24.71 0.05 1 175 22 22 LYS N N 119.16 0.05 1 176 23 23 VAL H H 7.53 0.02 1 177 23 23 VAL HA H 4.28 0.02 1 178 23 23 VAL HB H 1.86 0.02 1 179 23 23 VAL HG1 H 0.67 0.02 1 180 23 23 VAL HG2 H 0.67 0.02 1 181 23 23 VAL C C 173.69 0.05 1 182 23 23 VAL CA C 59.83 0.05 1 183 23 23 VAL CB C 34.55 0.05 1 184 23 23 VAL CG1 C 20.11 0.05 1 185 23 23 VAL CG2 C 20.11 0.05 1 186 23 23 VAL N N 121.82 0.05 1 187 24 24 GLU H H 8.27 0.02 1 188 24 24 GLU HA H 4.33 0.02 1 189 24 24 GLU HB2 H 1.83 0.02 2 190 24 24 GLU HB3 H 1.78 0.02 2 191 24 24 GLU HG2 H 2.14 0.02 2 192 24 24 GLU HG3 H 2.07 0.02 2 193 24 24 GLU C C 175.39 0.05 1 194 24 24 GLU CA C 55.22 0.05 1 195 24 24 GLU CB C 29.97 0.05 1 196 24 24 GLU CG C 36.07 0.05 1 197 24 24 GLU N N 125.61 0.05 1 198 25 25 LEU H H 8.48 0.02 1 199 25 25 LEU HA H 4.52 0.02 1 200 25 25 LEU HB2 H 1.54 0.02 1 201 25 25 LEU HB3 H 1.05 0.02 1 202 25 25 LEU HD1 H 0.69 0.02 1 203 25 25 LEU HD2 H 0.48 0.02 1 204 25 25 LEU HG H 1.47 0.02 1 205 25 25 LEU CA C 51.66 0.05 1 206 25 25 LEU CB C 41.75 0.05 1 207 25 25 LEU CD1 C 25.84 0.05 1 208 25 25 LEU CD2 C 23.10 0.05 1 209 25 25 LEU CG C 26.17 0.05 1 210 25 25 LEU N N 125.88 0.05 1 211 26 26 PRO HA H 4.76 0.02 1 212 26 26 PRO HB2 H 2.09 0.02 1 213 26 26 PRO HB3 H 2.41 0.02 1 214 26 26 PRO HD2 H 3.69 0.02 2 215 26 26 PRO HD3 H 3.17 0.02 2 216 26 26 PRO HG2 H 2.07 0.02 2 217 26 26 PRO HG3 H 1.95 0.02 2 218 26 26 PRO CA C 61.33 0.05 1 219 26 26 PRO CB C 31.06 0.05 1 220 26 26 PRO CD C 50.10 0.05 1 221 26 26 PRO CG C 27.30 0.05 1 222 27 27 PRO HA H 4.39 0.02 1 223 27 27 PRO HB2 H 1.97 0.02 1 224 27 27 PRO HB3 H 2.38 0.02 1 225 27 27 PRO HD2 H 3.82 0.02 2 226 27 27 PRO HD3 H 3.72 0.02 2 227 27 27 PRO HG2 H 2.07 0.02 1 228 27 27 PRO HG3 H 2.07 0.02 1 229 27 27 PRO CA C 64.55 0.05 1 230 27 27 PRO CB C 31.77 0.05 1 231 27 27 PRO CD C 50.35 0.05 1 232 27 27 PRO CG C 27.46 0.05 1 233 28 28 ASP H H 8.56 0.02 1 234 28 28 ASP HA H 4.62 0.02 1 235 28 28 ASP HB2 H 2.89 0.02 1 236 28 28 ASP HB3 H 2.69 0.02 1 237 28 28 ASP C C 177.10 0.05 1 238 28 28 ASP CA C 53.89 0.05 1 239 28 28 ASP CB C 39.12 0.05 1 240 28 28 ASP N N 115.82 0.05 1 241 29 29 PHE H H 7.94 0.02 1 242 29 29 PHE HA H 4.18 0.02 1 243 29 29 PHE HB2 H 2.95 0.02 1 244 29 29 PHE HB3 H 3.33 0.02 1 245 29 29 PHE HD1 H 7.15 0.02 1 246 29 29 PHE HD2 H 7.15 0.02 1 247 29 29 PHE HE1 H 6.92 0.02 1 248 29 29 PHE HE2 H 6.92 0.02 1 249 29 29 PHE HZ H 7.15 0.02 1 250 29 29 PHE C C 176.74 0.05 1 251 29 29 PHE CA C 61.02 0.05 1 252 29 29 PHE CB C 39.23 0.05 1 253 29 29 PHE CD1 C 131.52 0.05 1 254 29 29 PHE CD2 C 131.52 0.05 1 255 29 29 PHE CE1 C 131.27 0.05 1 256 29 29 PHE CE2 C 131.27 0.05 1 257 29 29 PHE CZ C 128.23 0.05 1 258 29 29 PHE N N 119.61 0.05 1 259 30 30 VAL H H 8.01 0.02 1 260 30 30 VAL HA H 3.35 0.02 1 261 30 30 VAL HB H 1.97 0.02 1 262 30 30 VAL HG1 H 0.88 0.02 1 263 30 30 VAL HG2 H 0.88 0.02 1 264 30 30 VAL C C 176.40 0.05 1 265 30 30 VAL CA C 66.51 0.05 1 266 30 30 VAL CB C 31.02 0.05 1 267 30 30 VAL CG1 C 21.47 0.05 1 268 30 30 VAL CG2 C 21.47 0.05 1 269 30 30 VAL N N 116.37 0.05 1 270 31 31 ASP H H 7.42 0.02 1 271 31 31 ASP HA H 4.31 0.02 1 272 31 31 ASP HB2 H 2.69 0.02 2 273 31 31 ASP HB3 H 2.61 0.02 2 274 31 31 ASP C C 178.36 0.05 1 275 31 31 ASP CA C 57.11 0.05 1 276 31 31 ASP CB C 40.45 0.05 1 277 31 31 ASP N N 119.19 0.05 1 278 32 32 VAL H H 7.19 0.02 1 279 32 32 VAL HA H 3.51 0.02 1 280 32 32 VAL HB H 1.70 0.02 1 281 32 32 VAL HG1 H 0.74 0.02 1 282 32 32 VAL HG2 H 0.87 0.02 1 283 32 32 VAL C C 178.10 0.05 1 284 32 32 VAL CA C 65.57 0.05 1 285 32 32 VAL CB C 31.41 0.05 1 286 32 32 VAL CG1 C 21.50 0.05 1 287 32 32 VAL CG2 C 21.50 0.05 1 288 32 32 VAL N N 119.83 0.05 1 289 33 33 ILE H H 7.66 0.02 1 290 33 33 ILE HA H 3.17 0.02 1 291 33 33 ILE HB H 1.57 0.02 1 292 33 33 ILE HD1 H 0.37 0.02 1 293 33 33 ILE HG12 H 0.48 0.02 1 294 33 33 ILE HG13 H 1.30 0.02 1 295 33 33 ILE HG2 H 0.40 0.02 1 296 33 33 ILE C C 176.66 0.05 1 297 33 33 ILE CA C 65.22 0.05 1 298 33 33 ILE CB C 37.50 0.05 1 299 33 33 ILE CD1 C 13.94 0.05 1 300 33 33 ILE CG1 C 28.66 0.05 1 301 33 33 ILE CG2 C 17.55 0.05 1 302 33 33 ILE N N 118.49 0.05 1 303 34 34 ARG H H 7.83 0.02 1 304 34 34 ARG HA H 3.38 0.02 1 305 34 34 ARG HB2 H 1.80 0.02 1 306 34 34 ARG HB3 H 1.80 0.02 1 307 34 34 ARG HD2 H 3.34 0.02 2 308 34 34 ARG HD3 H 3.24 0.02 2 309 34 34 ARG HE H 7.31 0.02 1 310 34 34 ARG HG2 H 1.41 0.02 1 311 34 34 ARG HG3 H 1.41 0.02 1 312 34 34 ARG C C 178.06 0.05 1 313 34 34 ARG CA C 60.57 0.05 1 314 34 34 ARG CB C 30.07 0.05 1 315 34 34 ARG CD C 43.22 0.05 1 316 34 34 ARG CG C 27.75 0.05 1 317 34 34 ARG N N 118.26 0.05 1 318 34 34 ARG NE N 83.28 0.05 1 319 35 35 ILE H H 7.35 0.02 1 320 35 35 ILE HA H 3.72 0.02 1 321 35 35 ILE HB H 1.87 0.02 1 322 35 35 ILE HD1 H 0.79 0.02 1 323 35 35 ILE HG12 H 1.61 0.02 1 324 35 35 ILE HG13 H 1.18 0.02 1 325 35 35 ILE HG2 H 0.87 0.02 1 326 35 35 ILE C C 179.09 0.05 1 327 35 35 ILE CA C 64.06 0.05 1 328 35 35 ILE CB C 38.03 0.05 1 329 35 35 ILE CD1 C 12.81 0.05 1 330 35 35 ILE CG1 C 29.10 0.05 1 331 35 35 ILE CG2 C 17.26 0.05 1 332 35 35 ILE N N 116.75 0.05 1 333 36 36 LYS H H 7.88 0.02 1 334 36 36 LYS HA H 4.09 0.02 1 335 36 36 LYS HB2 H 1.80 0.02 1 336 36 36 LYS HB3 H 1.80 0.02 1 337 36 36 LYS HD2 H 1.67 0.02 1 338 36 36 LYS HD3 H 1.67 0.02 1 339 36 36 LYS HE2 H 3.01 0.02 2 340 36 36 LYS HE3 H 2.91 0.02 2 341 36 36 LYS HG2 H 1.55 0.02 2 342 36 36 LYS HG3 H 1.43 0.02 2 343 36 36 LYS C C 178.56 0.05 1 344 36 36 LYS CA C 57.65 0.05 1 345 36 36 LYS CB C 32.09 0.05 1 346 36 36 LYS CD C 28.45 0.05 1 347 36 36 LYS CE C 42.26 0.05 1 348 36 36 LYS CG C 25.35 0.05 1 349 36 36 LYS N N 118.70 0.05 1 350 37 37 LEU H H 7.86 0.02 1 351 37 37 LEU HA H 4.23 0.02 1 352 37 37 LEU HB2 H 1.55 0.02 1 353 37 37 LEU HB3 H 1.45 0.02 1 354 37 37 LEU HD1 H 0.50 0.02 1 355 37 37 LEU HD2 H 0.62 0.02 1 356 37 37 LEU HG H 1.62 0.02 1 357 37 37 LEU C C 175.88 0.05 1 358 37 37 LEU CA C 54.09 0.05 1 359 37 37 LEU CB C 43.31 0.05 1 360 37 37 LEU CD1 C 26.02 0.05 1 361 37 37 LEU CD2 C 22.60 0.05 1 362 37 37 LEU CG C 26.24 0.05 1 363 37 37 LEU N N 116.38 0.05 1 364 38 38 GLN H H 7.19 0.02 1 365 38 38 GLN HA H 3.53 0.02 1 366 38 38 GLN HB2 H 2.11 0.02 2 367 38 38 GLN HB3 H 1.96 0.02 2 368 38 38 GLN HE21 H 7.32 0.02 1 369 38 38 GLN HE22 H 6.53 0.02 1 370 38 38 GLN HG2 H 2.44 0.02 2 371 38 38 GLN HG3 H 2.27 0.02 2 372 38 38 GLN C C 177.48 0.05 1 373 38 38 GLN CA C 58.37 0.05 1 374 38 38 GLN CB C 28.30 0.05 1 375 38 38 GLN CG C 33.54 0.05 1 376 38 38 GLN N N 119.21 0.05 1 377 38 38 GLN NE2 N 110.80 0.05 1 378 39 39 GLY H H 8.94 0.02 1 379 39 39 GLY HA2 H 3.54 0.02 1 380 39 39 GLY HA3 H 4.22 0.02 1 381 39 39 GLY C C 174.07 0.05 1 382 39 39 GLY CA C 45.28 0.05 1 383 39 39 GLY N N 113.49 0.05 1 384 40 40 LYS H H 8.35 0.02 1 385 40 40 LYS HA H 4.40 0.02 1 386 40 40 LYS HB2 H 1.88 0.02 1 387 40 40 LYS HB3 H 1.71 0.02 1 388 40 40 LYS HD2 H 1.61 0.02 1 389 40 40 LYS HD3 H 1.61 0.02 1 390 40 40 LYS HE2 H 3.01 0.02 1 391 40 40 LYS HE3 H 3.01 0.02 1 392 40 40 LYS HG2 H 1.36 0.02 2 393 40 40 LYS HG3 H 1.29 0.02 2 394 40 40 LYS C C 175.56 0.05 1 395 40 40 LYS CA C 55.66 0.05 1 396 40 40 LYS CB C 32.87 0.05 1 397 40 40 LYS CD C 28.80 0.05 1 398 40 40 LYS CE C 42.26 0.05 1 399 40 40 LYS CG C 25.48 0.05 1 400 40 40 LYS N N 122.06 0.05 1 401 41 41 THR H H 8.41 0.02 1 402 41 41 THR HA H 5.33 0.02 1 403 41 41 THR HB H 3.89 0.02 1 404 41 41 THR HG2 H 0.98 0.02 1 405 41 41 THR C C 174.86 0.05 1 406 41 41 THR CA C 62.04 0.05 1 407 41 41 THR CB C 69.42 0.05 1 408 41 41 THR CG2 C 21.62 0.05 1 409 41 41 THR N N 118.15 0.05 1 410 42 42 VAL H H 9.14 0.02 1 411 42 42 VAL HA H 4.57 0.02 1 412 42 42 VAL HB H 1.94 0.02 1 413 42 42 VAL HG1 H 0.84 0.02 1 414 42 42 VAL HG2 H 0.74 0.02 1 415 42 42 VAL C C 172.97 0.05 1 416 42 42 VAL CA C 59.45 0.05 1 417 42 42 VAL CB C 35.88 0.05 1 418 42 42 VAL CG1 C 22.80 0.05 1 419 42 42 VAL CG2 C 20.18 0.05 1 420 42 42 VAL N N 122.51 0.05 1 421 43 43 ARG H H 8.42 0.02 1 422 43 43 ARG HA H 4.75 0.02 1 423 43 43 ARG HB2 H 1.59 0.02 1 424 43 43 ARG HB3 H 1.59 0.02 1 425 43 43 ARG HD2 H 3.16 0.02 2 426 43 43 ARG HD3 H 3.07 0.02 2 427 43 43 ARG HG2 H 1.43 0.02 1 428 43 43 ARG HG3 H 1.43 0.02 1 429 43 43 ARG C C 175.65 0.05 1 430 43 43 ARG CA C 53.65 0.05 1 431 43 43 ARG CB C 33.87 0.05 1 432 43 43 ARG CD C 43.23 0.05 1 433 43 43 ARG CG C 27.60 0.05 1 434 43 43 ARG N N 120.64 0.05 1 435 44 44 THR H H 8.37 0.02 1 436 44 44 THR HA H 3.41 0.02 1 437 44 44 THR HB H 3.93 0.02 1 438 44 44 THR HG2 H 1.22 0.02 1 439 44 44 THR C C 175.02 0.05 1 440 44 44 THR CA C 65.66 0.05 1 441 44 44 THR CB C 69.40 0.05 1 442 44 44 THR CG2 C 22.87 0.05 1 443 44 44 THR N N 118.59 0.05 1 444 45 45 GLY H H 9.09 0.02 1 445 45 45 GLY HA2 H 3.47 0.02 1 446 45 45 GLY HA3 H 4.47 0.02 1 447 45 45 GLY C C 174.35 0.05 1 448 45 45 GLY CA C 45.00 0.05 1 449 45 45 GLY N N 117.35 0.05 1 450 46 46 ASP H H 8.01 0.02 1 451 46 46 ASP HA H 4.47 0.02 1 452 46 46 ASP HB2 H 2.75 0.02 1 453 46 46 ASP HB3 H 2.49 0.02 1 454 46 46 ASP C C 174.57 0.05 1 455 46 46 ASP CA C 55.57 0.05 1 456 46 46 ASP CB C 41.68 0.05 1 457 46 46 ASP N N 122.24 0.05 1 458 47 47 VAL H H 8.33 0.02 1 459 47 47 VAL HA H 4.95 0.02 1 460 47 47 VAL HB H 1.88 0.02 1 461 47 47 VAL HG1 H 0.79 0.02 1 462 47 47 VAL HG2 H 0.92 0.02 1 463 47 47 VAL C C 176.33 0.05 1 464 47 47 VAL CA C 61.71 0.05 1 465 47 47 VAL CB C 32.90 0.05 1 466 47 47 VAL CG1 C 21.46 0.05 1 467 47 47 VAL CG2 C 21.46 0.05 1 468 47 47 VAL N N 119.86 0.05 1 469 48 48 ILE H H 9.16 0.02 1 470 48 48 ILE HA H 4.63 0.02 1 471 48 48 ILE HB H 1.71 0.02 1 472 48 48 ILE HD1 H 0.69 0.02 1 473 48 48 ILE HG12 H 1.45 0.02 2 474 48 48 ILE HG13 H 1.07 0.02 2 475 48 48 ILE HG2 H 0.83 0.02 1 476 48 48 ILE C C 174.40 0.05 1 477 48 48 ILE CA C 58.99 0.05 1 478 48 48 ILE CB C 41.81 0.05 1 479 48 48 ILE CD1 C 14.37 0.05 1 480 48 48 ILE CG1 C 26.73 0.05 1 481 48 48 ILE CG2 C 17.72 0.05 1 482 48 48 ILE N N 124.99 0.05 1 483 49 49 GLY H H 8.66 0.02 1 484 49 49 GLY HA2 H 4.95 0.02 1 485 49 49 GLY HA3 H 3.62 0.02 1 486 49 49 GLY C C 172.92 0.05 1 487 49 49 GLY CA C 44.58 0.05 1 488 49 49 GLY N N 112.06 0.05 1 489 50 50 ILE H H 8.81 0.02 1 490 50 50 ILE HA H 4.37 0.02 1 491 50 50 ILE HB H 1.86 0.02 1 492 50 50 ILE HD1 H 0.47 0.02 1 493 50 50 ILE HG12 H 1.07 0.02 1 494 50 50 ILE HG13 H 1.40 0.02 1 495 50 50 ILE HG2 H 0.79 0.02 1 496 50 50 ILE C C 174.50 0.05 1 497 50 50 ILE CA C 59.55 0.05 1 498 50 50 ILE CB C 41.30 0.05 1 499 50 50 ILE CD1 C 13.25 0.05 1 500 50 50 ILE CG1 C 26.72 0.05 1 501 50 50 ILE CG2 C 17.56 0.05 1 502 50 50 ILE N N 123.22 0.05 1 503 51 51 SER H H 8.54 0.02 1 504 51 51 SER HA H 4.83 0.02 1 505 51 51 SER HB2 H 3.63 0.02 1 506 51 51 SER HB3 H 3.63 0.02 1 507 51 51 SER C C 174.13 0.05 1 508 51 51 SER CA C 57.77 0.05 1 509 51 51 SER CB C 63.04 0.05 1 510 51 51 SER N N 121.43 0.05 1 511 52 52 ILE H H 8.93 0.02 1 512 52 52 ILE HA H 4.29 0.02 1 513 52 52 ILE HB H 1.79 0.02 1 514 52 52 ILE HD1 H 0.79 0.02 1 515 52 52 ILE HG12 H 1.55 0.02 1 516 52 52 ILE HG13 H 1.55 0.02 1 517 52 52 ILE HG2 H 0.78 0.02 1 518 52 52 ILE C C 175.28 0.05 1 519 52 52 ILE CA C 60.25 0.05 1 520 52 52 ILE CB C 39.84 0.05 1 521 52 52 ILE CD1 C 13.44 0.05 1 522 52 52 ILE CG1 C 26.96 0.05 1 523 52 52 ILE CG2 C 17.09 0.05 1 524 52 52 ILE N N 127.06 0.05 1 525 53 53 LEU H H 9.38 0.02 1 526 53 53 LEU HA H 3.89 0.02 1 527 53 53 LEU HB2 H 1.80 0.02 2 528 53 53 LEU HB3 H 1.65 0.02 2 529 53 53 LEU HD1 H 0.89 0.02 2 530 53 53 LEU HD2 H 0.85 0.02 2 531 53 53 LEU HG H 1.55 0.02 1 532 53 53 LEU C C 177.13 0.05 1 533 53 53 LEU CA C 55.56 0.05 1 534 53 53 LEU CB C 39.37 0.05 1 535 53 53 LEU CD1 C 25.48 0.05 2 536 53 53 LEU CD2 C 22.78 0.05 2 537 53 53 LEU CG C 26.96 0.05 1 538 53 53 LEU N N 126.77 0.05 1 539 54 54 GLY H H 8.31 0.02 1 540 54 54 GLY HA2 H 3.49 0.02 1 541 54 54 GLY HA3 H 4.08 0.02 1 542 54 54 GLY C C 173.69 0.05 1 543 54 54 GLY CA C 45.34 0.05 1 544 54 54 GLY N N 103.82 0.05 1 545 55 55 LYS H H 7.73 0.02 1 546 55 55 LYS HA H 4.56 0.02 1 547 55 55 LYS HB2 H 1.74 0.02 2 548 55 55 LYS HB3 H 1.68 0.02 2 549 55 55 LYS HD2 H 1.61 0.02 1 550 55 55 LYS HD3 H 1.61 0.02 1 551 55 55 LYS HE2 H 2.93 0.02 1 552 55 55 LYS HE3 H 2.93 0.02 1 553 55 55 LYS HG2 H 1.31 0.02 1 554 55 55 LYS HG3 H 1.31 0.02 1 555 55 55 LYS C C 174.55 0.05 1 556 55 55 LYS CA C 54.14 0.05 1 557 55 55 LYS CB C 34.62 0.05 1 558 55 55 LYS CD C 29.03 0.05 1 559 55 55 LYS CE C 42.24 0.05 1 560 55 55 LYS CG C 24.26 0.05 1 561 55 55 LYS N N 121.16 0.05 1 562 56 56 GLU H H 8.49 0.02 1 563 56 56 GLU HA H 4.28 0.02 1 564 56 56 GLU HB2 H 1.85 0.02 2 565 56 56 GLU HB3 H 1.81 0.02 2 566 56 56 GLU HG2 H 1.89 0.02 2 567 56 56 GLU HG3 H 1.79 0.02 2 568 56 56 GLU C C 175.73 0.05 1 569 56 56 GLU CA C 56.73 0.05 1 570 56 56 GLU CB C 30.07 0.05 1 571 56 56 GLU CG C 37.04 0.05 1 572 56 56 GLU N N 124.09 0.05 1 573 57 57 VAL H H 8.92 0.02 1 574 57 57 VAL HA H 4.03 0.02 1 575 57 57 VAL HB H 2.00 0.02 1 576 57 57 VAL HG1 H 0.86 0.02 1 577 57 57 VAL HG2 H 0.42 0.02 1 578 57 57 VAL C C 174.61 0.05 1 579 57 57 VAL CA C 61.68 0.05 1 580 57 57 VAL CB C 33.88 0.05 1 581 57 57 VAL CG1 C 21.78 0.05 1 582 57 57 VAL CG2 C 21.76 0.05 1 583 57 57 VAL N N 129.96 0.05 1 584 58 58 LYS H H 7.86 0.02 1 585 58 58 LYS HA H 5.12 0.02 1 586 58 58 LYS HB2 H 1.65 0.02 1 587 58 58 LYS HB3 H 1.42 0.02 1 588 58 58 LYS HD2 H 1.44 0.02 1 589 58 58 LYS HD3 H 1.44 0.02 1 590 58 58 LYS HE2 H 2.81 0.02 1 591 58 58 LYS HE3 H 2.81 0.02 1 592 58 58 LYS HG2 H 1.41 0.02 2 593 58 58 LYS HG3 H 1.21 0.02 2 594 58 58 LYS C C 175.38 0.05 1 595 58 58 LYS CA C 55.20 0.05 1 596 58 58 LYS CB C 34.67 0.05 1 597 58 58 LYS CD C 29.03 0.05 1 598 58 58 LYS CE C 42.06 0.05 1 599 58 58 LYS CG C 25.41 0.05 1 600 58 58 LYS N N 124.79 0.05 1 601 59 59 PHE H H 9.27 0.02 1 602 59 59 PHE HA H 4.96 0.02 1 603 59 59 PHE HB2 H 2.76 0.02 1 604 59 59 PHE HB3 H 2.53 0.02 1 605 59 59 PHE HD1 H 6.99 0.02 1 606 59 59 PHE HD2 H 6.99 0.02 1 607 59 59 PHE HE1 H 6.85 0.02 1 608 59 59 PHE HE2 H 6.85 0.02 1 609 59 59 PHE HZ H 7.03 0.02 1 610 59 59 PHE C C 173.95 0.05 1 611 59 59 PHE CA C 55.91 0.05 1 612 59 59 PHE CB C 42.95 0.05 1 613 59 59 PHE CD1 C 132.11 0.05 1 614 59 59 PHE CD2 C 132.11 0.05 1 615 59 59 PHE CE1 C 131.92 0.05 1 616 59 59 PHE CE2 C 131.92 0.05 1 617 59 59 PHE CZ C 130.37 0.05 1 618 59 59 PHE N N 118.27 0.05 1 619 60 60 LYS H H 9.17 0.02 1 620 60 60 LYS HA H 4.91 0.02 1 621 60 60 LYS HB2 H 1.65 0.02 1 622 60 60 LYS HB3 H 1.84 0.02 1 623 60 60 LYS HD2 H 1.61 0.02 2 624 60 60 LYS HD3 H 1.49 0.02 2 625 60 60 LYS HE2 H 2.86 0.02 1 626 60 60 LYS HE3 H 2.86 0.02 1 627 60 60 LYS HG2 H 1.23 0.02 2 628 60 60 LYS HG3 H 1.06 0.02 2 629 60 60 LYS C C 176.23 0.05 1 630 60 60 LYS CA C 53.91 0.05 1 631 60 60 LYS CB C 35.17 0.05 1 632 60 60 LYS CD C 29.14 0.05 1 633 60 60 LYS CE C 42.05 0.05 1 634 60 60 LYS CG C 24.67 0.05 1 635 60 60 LYS N N 121.96 0.05 1 636 61 61 VAL H H 9.40 0.02 1 637 61 61 VAL HA H 4.17 0.02 1 638 61 61 VAL HB H 2.41 0.02 1 639 61 61 VAL HG1 H 0.65 0.02 1 640 61 61 VAL HG2 H 0.78 0.02 1 641 61 61 VAL C C 175.50 0.05 1 642 61 61 VAL CA C 61.98 0.05 1 643 61 61 VAL CB C 29.49 0.05 1 644 61 61 VAL CG1 C 22.96 0.05 1 645 61 61 VAL CG2 C 20.47 0.05 1 646 61 61 VAL N N 127.14 0.05 1 647 62 62 VAL H H 8.39 0.02 1 648 62 62 VAL HA H 3.65 0.02 1 649 62 62 VAL HB H 1.71 0.02 1 650 62 62 VAL HG1 H 0.91 0.02 1 651 62 62 VAL HG2 H 0.89 0.02 1 652 62 62 VAL C C 176.44 0.05 1 653 62 62 VAL CA C 64.93 0.05 1 654 62 62 VAL CB C 32.13 0.05 1 655 62 62 VAL CG1 C 20.96 0.05 1 656 62 62 VAL CG2 C 22.42 0.05 1 657 62 62 VAL N N 132.84 0.05 1 658 63 63 GLN H H 7.47 0.02 1 659 63 63 GLN HA H 4.27 0.02 1 660 63 63 GLN HB2 H 1.67 0.02 1 661 63 63 GLN HB3 H 1.67 0.02 1 662 63 63 GLN HE21 H 6.74 0.02 2 663 63 63 GLN HE22 H 7.32 0.02 2 664 63 63 GLN HG2 H 2.14 0.02 2 665 63 63 GLN HG3 H 1.93 0.02 2 666 63 63 GLN C C 172.29 0.05 1 667 63 63 GLN CA C 56.64 0.05 1 668 63 63 GLN CB C 32.63 0.05 1 669 63 63 GLN CG C 33.68 0.05 1 670 63 63 GLN N N 114.50 0.05 1 671 63 63 GLN NE2 N 110.80 0.05 1 672 64 64 ALA H H 8.20 0.02 1 673 64 64 ALA HA H 4.83 0.02 1 674 64 64 ALA HB H 1.17 0.02 1 675 64 64 ALA C C 174.27 0.05 1 676 64 64 ALA CA C 50.80 0.05 1 677 64 64 ALA CB C 20.10 0.05 1 678 64 64 ALA N N 131.41 0.05 1 679 65 65 TYR H H 8.86 0.02 1 680 65 65 TYR HA H 4.54 0.02 1 681 65 65 TYR HB2 H 2.87 0.02 1 682 65 65 TYR HB3 H 2.72 0.02 1 683 65 65 TYR HD1 H 7.04 0.02 1 684 65 65 TYR HD2 H 7.04 0.02 1 685 65 65 TYR HE1 H 6.70 0.02 1 686 65 65 TYR HE2 H 6.70 0.02 1 687 65 65 TYR CA C 54.27 0.05 1 688 65 65 TYR CB C 41.36 0.05 1 689 65 65 TYR CD1 C 132.54 0.05 1 690 65 65 TYR CD2 C 132.54 0.05 1 691 65 65 TYR CE1 C 118.01 0.05 1 692 65 65 TYR CE2 C 118.01 0.05 1 693 65 65 TYR N N 124.14 0.05 1 694 66 66 PRO HA H 4.12 0.02 1 695 66 66 PRO HB2 H 1.82 0.02 1 696 66 66 PRO HB3 H 1.95 0.02 1 697 66 66 PRO HD2 H 3.39 0.02 2 698 66 66 PRO HD3 H 3.09 0.02 2 699 66 66 PRO HG2 H 1.67 0.02 2 700 66 66 PRO HG3 H 1.51 0.02 2 701 66 66 PRO CA C 63.45 0.05 1 702 66 66 PRO CB C 34.17 0.05 1 703 66 66 PRO CD C 49.03 0.05 1 704 66 66 PRO CG C 24.74 0.05 1 705 67 67 SER H H 7.38 0.02 1 706 67 67 SER HA H 4.72 0.02 1 707 67 67 SER HB2 H 3.80 0.02 1 708 67 67 SER HB3 H 3.98 0.02 1 709 67 67 SER CA C 54.25 0.05 1 710 67 67 SER CB C 64.53 0.05 1 711 67 67 SER N N 106.20 0.05 1 712 68 68 PRO HA H 4.88 0.02 1 713 68 68 PRO HB2 H 1.76 0.02 1 714 68 68 PRO HB3 H 1.99 0.02 1 715 68 68 PRO HD2 H 3.54 0.02 2 716 68 68 PRO HD3 H 3.49 0.02 2 717 68 68 PRO HG2 H 1.75 0.02 1 718 68 68 PRO HG3 H 1.75 0.02 1 719 68 68 PRO CA C 62.99 0.05 1 720 68 68 PRO CB C 35.22 0.05 1 721 68 68 PRO CD C 50.26 0.05 1 722 68 68 PRO CG C 25.12 0.05 1 723 69 69 LEU H H 8.96 0.02 1 724 69 69 LEU HA H 4.43 0.02 1 725 69 69 LEU HB2 H 1.91 0.02 1 726 69 69 LEU HB3 H 1.69 0.02 1 727 69 69 LEU HD1 H 0.76 0.02 1 728 69 69 LEU HD2 H 0.76 0.02 1 729 69 69 LEU HG H 1.31 0.02 1 730 69 69 LEU C C 174.57 0.05 1 731 69 69 LEU CA C 53.90 0.05 1 732 69 69 LEU CB C 44.21 0.05 1 733 69 69 LEU CD1 C 24.88 0.05 1 734 69 69 LEU CD2 C 24.88 0.05 1 735 69 69 LEU CG C 26.77 0.05 1 736 69 69 LEU N N 120.48 0.05 1 737 70 70 ARG H H 8.13 0.02 1 738 70 70 ARG HA H 4.93 0.02 1 739 70 70 ARG HB2 H 1.62 0.02 1 740 70 70 ARG HB3 H 1.45 0.02 1 741 70 70 ARG HD2 H 3.04 0.02 1 742 70 70 ARG HD3 H 3.04 0.02 1 743 70 70 ARG HG2 H 1.21 0.02 1 744 70 70 ARG HG3 H 1.21 0.02 1 745 70 70 ARG C C 175.46 0.05 1 746 70 70 ARG CA C 54.04 0.05 1 747 70 70 ARG CB C 30.55 0.05 1 748 70 70 ARG CD C 43.38 0.05 1 749 70 70 ARG CG C 27.33 0.05 1 750 70 70 ARG N N 125.18 0.05 1 751 71 71 VAL H H 8.45 0.02 1 752 71 71 VAL HA H 3.41 0.02 1 753 71 71 VAL HB H 2.24 0.02 1 754 71 71 VAL HG1 H 0.70 0.02 1 755 71 71 VAL HG2 H 0.83 0.02 1 756 71 71 VAL C C 175.46 0.05 1 757 71 71 VAL CA C 65.21 0.05 1 758 71 71 VAL CB C 29.84 0.05 1 759 71 71 VAL CG1 C 21.26 0.05 1 760 71 71 VAL CG2 C 22.88 0.05 1 761 71 71 VAL N N 128.17 0.05 1 762 72 72 GLU H H 8.62 0.02 1 763 72 72 GLU HA H 4.87 0.02 1 764 72 72 GLU HB2 H 1.98 0.02 1 765 72 72 GLU HB3 H 2.20 0.02 1 766 72 72 GLU HG2 H 2.21 0.02 2 767 72 72 GLU HG3 H 2.13 0.02 2 768 72 72 GLU C C 176.96 0.05 1 769 72 72 GLU CA C 54.33 0.05 1 770 72 72 GLU CB C 33.28 0.05 1 771 72 72 GLU CG C 35.80 0.05 1 772 72 72 GLU N N 127.67 0.05 1 773 73 73 ASP H H 8.70 0.02 1 774 73 73 ASP HA H 4.15 0.02 1 775 73 73 ASP HB2 H 2.63 0.02 2 776 73 73 ASP HB3 H 2.59 0.02 2 777 73 73 ASP C C 177.46 0.05 1 778 73 73 ASP CA C 57.62 0.05 1 779 73 73 ASP CB C 40.36 0.05 1 780 73 73 ASP N N 121.14 0.05 1 781 74 74 ARG H H 7.76 0.02 1 782 74 74 ARG HA H 4.28 0.02 1 783 74 74 ARG HB2 H 1.94 0.02 2 784 74 74 ARG HB3 H 1.78 0.02 2 785 74 74 ARG HD2 H 3.13 0.02 1 786 74 74 ARG HD3 H 3.13 0.02 1 787 74 74 ARG HG2 H 1.55 0.02 1 788 74 74 ARG HG3 H 1.55 0.02 1 789 74 74 ARG C C 176.51 0.05 1 790 74 74 ARG CA C 55.45 0.05 1 791 74 74 ARG CB C 29.99 0.05 1 792 74 74 ARG CD C 43.34 0.05 1 793 74 74 ARG CG C 26.96 0.05 1 794 74 74 ARG N N 112.89 0.05 1 795 75 75 THR H H 7.70 0.02 1 796 75 75 THR HA H 4.02 0.02 1 797 75 75 THR HB H 3.89 0.02 1 798 75 75 THR HG2 H 1.00 0.02 1 799 75 75 THR C C 173.81 0.05 1 800 75 75 THR CA C 64.06 0.05 1 801 75 75 THR CB C 69.35 0.05 1 802 75 75 THR CG2 C 22.93 0.05 1 803 75 75 THR N N 120.65 0.05 1 804 76 76 LYS H H 8.52 0.02 1 805 76 76 LYS HA H 4.27 0.02 1 806 76 76 LYS HB2 H 1.83 0.02 1 807 76 76 LYS HB3 H 1.83 0.02 1 808 76 76 LYS HD2 H 1.60 0.02 1 809 76 76 LYS HD3 H 1.60 0.02 1 810 76 76 LYS HE2 H 2.91 0.02 1 811 76 76 LYS HE3 H 2.91 0.02 1 812 76 76 LYS HG2 H 1.44 0.02 2 813 76 76 LYS HG3 H 1.30 0.02 2 814 76 76 LYS C C 174.56 0.05 1 815 76 76 LYS CA C 56.28 0.05 1 816 76 76 LYS CB C 33.12 0.05 1 817 76 76 LYS CD C 29.40 0.05 1 818 76 76 LYS CE C 41.96 0.05 1 819 76 76 LYS CG C 24.71 0.05 1 820 76 76 LYS N N 130.95 0.05 1 821 77 77 ILE H H 8.43 0.02 1 822 77 77 ILE HA H 4.85 0.02 1 823 77 77 ILE HB H 1.70 0.02 1 824 77 77 ILE HD1 H 0.58 0.02 1 825 77 77 ILE HG12 H 1.44 0.02 2 826 77 77 ILE HG13 H 1.00 0.02 2 827 77 77 ILE HG2 H 0.60 0.02 1 828 77 77 ILE C C 174.65 0.05 1 829 77 77 ILE CA C 59.82 0.05 1 830 77 77 ILE CB C 38.28 0.05 1 831 77 77 ILE CD1 C 12.13 0.05 1 832 77 77 ILE CG1 C 27.21 0.05 1 833 77 77 ILE CG2 C 16.98 0.05 1 834 77 77 ILE N N 128.02 0.05 1 835 78 78 THR H H 8.87 0.02 1 836 78 78 THR HA H 4.47 0.02 1 837 78 78 THR HB H 3.92 0.02 1 838 78 78 THR HG2 H 1.12 0.02 1 839 78 78 THR C C 172.76 0.05 1 840 78 78 THR CA C 60.74 0.05 1 841 78 78 THR CB C 71.32 0.05 1 842 78 78 THR CG2 C 22.30 0.05 1 843 78 78 THR N N 123.87 0.05 1 844 79 79 LEU H H 8.82 0.02 1 845 79 79 LEU HA H 5.14 0.02 1 846 79 79 LEU HB2 H 1.65 0.02 1 847 79 79 LEU HB3 H 1.52 0.02 1 848 79 79 LEU HD1 H 0.80 0.02 2 849 79 79 LEU HD2 H 0.89 0.02 2 850 79 79 LEU HG H 1.58 0.02 1 851 79 79 LEU C C 176.61 0.05 1 852 79 79 LEU CA C 53.28 0.05 1 853 79 79 LEU CB C 42.60 0.05 1 854 79 79 LEU CD1 C 24.48 0.05 2 855 79 79 LEU CD2 C 25.48 0.05 2 856 79 79 LEU CG C 27.50 0.05 1 857 79 79 LEU N N 127.07 0.05 1 858 80 80 VAL H H 8.80 0.02 1 859 80 80 VAL HA H 4.26 0.02 1 860 80 80 VAL HB H 1.96 0.02 1 861 80 80 VAL HG1 H 0.88 0.02 1 862 80 80 VAL HG2 H 0.81 0.02 1 863 80 80 VAL CA C 61.35 0.05 1 864 80 80 VAL CB C 32.79 0.05 1 865 80 80 VAL CG1 C 21.48 0.05 1 866 80 80 VAL CG2 C 20.42 0.05 1 867 80 80 VAL N N 124.12 0.05 1 868 81 81 THR H H 8.16 0.02 1 869 81 81 THR HA H 4.41 0.02 1 870 81 81 THR HB H 4.26 0.02 1 871 81 81 THR HG2 H 1.13 0.02 1 872 81 81 THR CA C 60.80 0.05 1 873 81 81 THR CB C 69.65 0.05 1 874 81 81 THR CG2 C 21.55 0.05 1 875 81 81 THR N N 114.50 0.05 1 876 83 83 PRO HA H 3.93 0.02 1 877 83 83 PRO HB2 H 1.95 0.02 1 878 83 83 PRO HB3 H 1.95 0.02 1 879 83 83 PRO HD2 H 3.43 0.02 2 880 83 83 PRO HD3 H 3.32 0.02 2 881 83 83 PRO HG2 H 1.73 0.02 1 882 83 83 PRO HG3 H 1.73 0.02 1 883 83 83 PRO CA C 64.52 0.05 1 884 83 83 PRO CB C 34.14 0.05 1 885 83 83 PRO CD C 49.68 0.05 1 886 83 83 PRO CG C 24.92 0.05 1 stop_ save_