data_5805 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of an Archaeal Homologue of RNase P Protein Rpp29 ; _BMRB_accession_number 5805 _BMRB_flat_file_name bmr5805.str _Entry_type original _Submission_date 2003-05-21 _Accession_date 2003-05-21 _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 Sidote David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 488 "13C chemical shifts" 357 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-12-07 update BMRB 'delete outliers: 10 LEU N 8.24, 18 LEU N 8.27' 2004-02-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure of an Archaeal Homologue of RNase P Protein Rpp29' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14622001 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sidote David J. . 2 Hoffman D. W. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 46 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13541 _Page_last 13550 _Year 2003 _Details . loop_ _Keyword 'RNase P' 'RNA binding protein' Rpp29 POP4 stop_ save_ ################################## # Molecular system description # ################################## save_system_Rpp29 _Saveframe_category molecular_system _Mol_system_name Rpp29 _Abbreviation_common Rpp29 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rpp29 $Rpp29 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_Rpp29 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'RNase P protein Rpp29' _Abbreviation_common Rpp29 _Molecular_mass 11747 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MRGRLQGVALIARDWIGLMV EVVESPNHSEVGIKGEVVDE TQNTLKIMTEKGLKVVAKRG RTFRVWYKGKIMRIKGDLIN FRPEDRIKRGLMMLKRAKGV WI ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLY 4 ARG 5 LEU 6 GLN 7 GLY 8 VAL 9 ALA 10 LEU 11 ILE 12 ALA 13 ARG 14 ASP 15 TRP 16 ILE 17 GLY 18 LEU 19 MET 20 VAL 21 GLU 22 VAL 23 VAL 24 GLU 25 SER 26 PRO 27 ASN 28 HIS 29 SER 30 GLU 31 VAL 32 GLY 33 ILE 34 LYS 35 GLY 36 GLU 37 VAL 38 VAL 39 ASP 40 GLU 41 THR 42 GLN 43 ASN 44 THR 45 LEU 46 LYS 47 ILE 48 MET 49 THR 50 GLU 51 LYS 52 GLY 53 LEU 54 LYS 55 VAL 56 VAL 57 ALA 58 LYS 59 ARG 60 GLY 61 ARG 62 THR 63 PHE 64 ARG 65 VAL 66 TRP 67 TYR 68 LYS 69 GLY 70 LYS 71 ILE 72 MET 73 ARG 74 ILE 75 LYS 76 GLY 77 ASP 78 LEU 79 ILE 80 ASN 81 PHE 82 ARG 83 PRO 84 GLU 85 ASP 86 ARG 87 ILE 88 LYS 89 ARG 90 GLY 91 LEU 92 MET 93 MET 94 LEU 95 LYS 96 ARG 97 ALA 98 LYS 99 GLY 100 VAL 101 TRP 102 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1PC0 "Nmr Structure Of The Archaeal Homologue Of Rnase P Protein Rpp29" 59.80 61 100.00 100.00 2.16e-33 PDB 1TSF "Crystal Structure Of The Archaeal Homolog Of Human Rnase P Protein Rpp29 From Archaeoglobus Fulgidus" 100.00 102 99.02 99.02 2.01e-63 GB AAB89336 "conserved hypothetical protein [Archaeoglobus fulgidus DSM 4304]" 100.00 102 99.02 99.02 2.01e-63 GB AIG98912 "RNase P/RNase MRP subunit p29 [Archaeoglobus fulgidus DSM 8774]" 100.00 102 99.02 99.02 2.01e-63 REF NP_070742 "hypothetical protein AF1917 [Archaeoglobus fulgidus DSM 4304]" 100.00 102 99.02 99.02 2.01e-63 REF WP_010879410 "ribonuclease P [Archaeoglobus fulgidus]" 100.00 102 99.02 99.02 2.01e-63 SP O28362 "RecName: Full=Ribonuclease P protein component 1; Short=RNase P component 1; AltName: Full=Rpp29; AltName: Full=aRpp29 [Archaeo" 100.00 102 99.02 99.02 2.01e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Rpp29 'Archaeoglobus fulgidus' 2234 Archaea . Archaeoglobus fulgidus 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 $Rpp29 'recombinant technology' . . . . . 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 $Rpp29 . mM 1.5 2.0 . stop_ save_ ############################ # Computer software used # ############################ save_felix _Saveframe_category software _Name felix _Version 1.0 loop_ _Task 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model . _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCOCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCACB _Sample_label $sample_1 save_ save_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_13C-HMQC_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HMQC NOESY' _Sample_label $sample_1 save_ save_15N-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H TOCSY' _Sample_label $sample_1 save_ save_15N-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H NOESY' _Sample_label $sample_1 save_ save_HACACBHO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HACACBHO _Sample_label $sample_1 save_ save_1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label $sample_1 save_ save_1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label $sample_1 save_ save_1H_COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H COSY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HMQC NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HACACBHO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.2 n/a temperature 303 1 K 'ionic strength' 0.10 0.02 M 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 H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 2 'methyl protons' ppm 0.0 . indirect . . . 0.153506088 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Rpp29 _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 . 7 GLY CA C 43.20 0.1 1 2 . 8 VAL H H 8.33 0.02 1 3 . 8 VAL HA H 4.03 0.02 1 4 . 8 VAL HB H 1.90 0.02 1 5 . 8 VAL HG1 H 0.75 0.02 2 6 . 8 VAL HG2 H 0.80 0.02 2 7 . 8 VAL C C 175.4 0.1 1 8 . 8 VAL CA C 62.1 0.1 1 9 . 8 VAL CB C 32.9 0.1 1 10 . 8 VAL CG1 C 20.8 0.1 1 11 . 8 VAL CG2 C 20.8 0.1 1 12 . 8 VAL N N 119.2 0.2 1 13 . 9 ALA H H 8.35 0.02 1 14 . 9 ALA HA H 4.31 0.02 1 15 . 9 ALA HB H 1.43 0.02 1 16 . 9 ALA C C 177.10 0.1 1 17 . 9 ALA CA C 52.20 0.1 1 18 . 9 ALA CB C 19.30 0.1 1 19 . 9 ALA N N 127.60 0.2 1 20 . 10 LEU H H 8.24 0.02 1 21 . 10 LEU HA H 4.34 0.02 1 22 . 10 LEU HB2 H 1.95 0.02 1 23 . 10 LEU HB3 H 1.95 0.02 1 24 . 10 LEU HG H 1.71 0.02 4 25 . 10 LEU HD1 H 1.32 0.02 4 26 . 10 LEU HD2 H 0.76 0.02 4 27 . 10 LEU C C 175.80 0.1 1 28 . 10 LEU CA C 56.50 0.1 1 29 . 10 LEU CB C 42.10 0.1 1 30 . 11 ILE H H 7.66 0.02 1 31 . 11 ILE HA H 4.08 0.02 1 32 . 11 ILE HB H 2.01 0.02 1 33 . 11 ILE C C 175.20 0.1 1 34 . 11 ILE CA C 62.30 0.1 1 35 . 11 ILE CB C 38.40 0.1 1 36 . 11 ILE N N 114.30 0.2 1 37 . 12 ALA H H 7.66 0.02 1 38 . 12 ALA HA H 4.49 0.02 1 39 . 12 ALA HB H 1.36 0.02 1 40 . 12 ALA C C 175.40 0.1 1 41 . 12 ALA CA C 51.80 0.1 1 42 . 12 ALA CB C 19.60 0.1 1 43 . 12 ALA N N 124.40 0.2 1 44 . 13 ARG H H 7.63 0.02 1 45 . 13 ARG HA H 4.44 0.02 1 46 . 13 ARG HB2 H 1.83 0.02 1 47 . 13 ARG HB3 H 1.83 0.02 1 48 . 13 ARG HG2 H 1.99 0.02 4 49 . 13 ARG HG3 H 1.99 0.02 4 50 . 13 ARG HD2 H 1.92 0.02 4 51 . 13 ARG HD3 H 1.92 0.02 4 52 . 13 ARG C C 174.80 0.1 1 53 . 13 ARG CA C 55.20 0.1 1 54 . 13 ARG CB C 31.90 0.1 1 55 . 13 ARG N N 117.40 0.2 1 56 . 14 ASP H H 8.17 0.02 1 57 . 14 ASP HA H 4.58 0.02 1 58 . 14 ASP HB2 H 3.02 0.02 1 59 . 14 ASP HB3 H 3.02 0.02 1 60 . 14 ASP C C 176.00 0.1 1 61 . 14 ASP CA C 54.90 0.1 1 62 . 14 ASP CB C 42.10 0.1 1 63 . 14 ASP N N 120.00 0.2 1 64 . 15 TRP H H 9.65 0.02 1 65 . 15 TRP HA H 4.62 0.02 1 66 . 15 TRP HB2 H 2.86 0.02 1 67 . 15 TRP HB3 H 2.86 0.02 1 68 . 15 TRP C C 178.30 0.1 1 69 . 15 TRP CA C 56.40 0.1 1 70 . 15 TRP CB C 29.60 0.1 1 71 . 16 ILE H H 7.93 0.02 1 72 . 16 ILE HA H 3.46 0.02 1 73 . 16 ILE HB H 1.95 0.02 1 74 . 16 ILE HG12 H 1.73 0.02 1 75 . 16 ILE HG13 H 1.73 0.02 1 76 . 16 ILE HG2 H 0.88 0.02 1 77 . 16 ILE HD1 H 0.97 0.02 1 78 . 16 ILE C C 177.50 0.1 1 79 . 16 ILE CA C 64.10 0.1 1 80 . 16 ILE CB C 36.00 0.1 1 81 . 16 ILE CG1 C 27.50 0.1 1 82 . 16 ILE CG2 C 17.60 0.1 1 83 . 16 ILE CD1 C 12.80 0.1 1 84 . 16 ILE N N 119.10 0.2 1 85 . 17 GLY H H 9.27 0.02 1 86 . 17 GLY HA2 H 4.46 0.02 1 87 . 17 GLY HA3 H 3.86 0.02 1 88 . 17 GLY C C 176.60 0.1 1 89 . 17 GLY CA C 44.80 0.1 1 90 . 17 GLY N N 116.60 0.2 1 91 . 18 LEU H H 8.27 0.02 1 92 . 18 LEU HA H 4.68 0.02 1 93 . 18 LEU HB2 H 1.34 0.02 1 94 . 18 LEU C C 175.40 0.1 1 95 . 18 LEU CA C 54.30 0.1 1 96 . 18 LEU CB C 41.80 0.1 1 97 . 19 MET H H 8.70 0.02 1 98 . 19 MET HA H 5.04 0.02 1 99 . 19 MET HB2 H 1.96 0.02 2 100 . 19 MET HB3 H 1.92 0.02 2 101 . 19 MET HG2 H 2.19 0.02 2 102 . 19 MET HG3 H 2.21 0.02 2 103 . 19 MET C C 174.80 0.1 1 104 . 19 MET CA C 54.20 0.1 1 105 . 19 MET CB C 32.20 0.1 1 106 . 19 MET CG C 31.70 0.1 1 107 . 19 MET N N 121.40 0.2 1 108 . 20 VAL H H 8.94 0.02 1 109 . 20 VAL HA H 5.99 0.02 1 110 . 20 VAL HB H 2.22 0.02 1 111 . 20 VAL HG1 H 0.94 0.02 2 112 . 20 VAL HG2 H 0.99 0.02 2 113 . 20 VAL C C 173.40 0.1 1 114 . 20 VAL CA C 58.80 0.1 1 115 . 20 VAL CB C 37.00 0.1 1 116 . 20 VAL CG1 C 21.20 0.1 1 117 . 20 VAL CG2 C 21.20 0.1 1 118 . 20 VAL N N 118.30 0.2 1 119 . 21 GLU H H 9.45 0.02 1 120 . 21 GLU HA H 5.81 0.02 1 121 . 21 GLU HB2 H 2.26 0.02 1 122 . 21 GLU HB3 H 2.26 0.02 1 123 . 21 GLU HG2 H 1.98 0.02 2 124 . 21 GLU HG3 H 2.21 0.02 2 125 . 21 GLU C C 176.00 0.1 1 126 . 21 GLU CA C 53.60 0.1 1 127 . 21 GLU CB C 37.00 0.1 1 128 . 21 GLU CG C 36.30 0.1 1 129 . 21 GLU N N 121.20 0.2 1 130 . 22 VAL H H 9.36 0.02 1 131 . 22 VAL HA H 4.00 0.02 1 132 . 22 VAL HB H 2.69 0.02 1 133 . 22 VAL HG1 H 0.60 0.02 2 134 . 22 VAL HG2 H 1.06 0.02 2 135 . 22 VAL C C 175.70 0.1 1 136 . 22 VAL CA C 63.30 0.1 1 137 . 22 VAL CB C 30.90 0.1 1 138 . 22 VAL CG1 C 21.10 0.1 1 139 . 22 VAL CG2 C 21.10 0.1 1 140 . 22 VAL N N 127.50 0.2 1 141 . 23 VAL H H 8.58 0.02 1 142 . 23 VAL HA H 3.66 0.02 1 143 . 23 VAL HB H 2.19 0.02 1 144 . 23 VAL HG1 H 0.67 0.02 2 145 . 23 VAL HG2 H 0.87 0.02 2 146 . 23 VAL C C 174.80 0.1 1 147 . 23 VAL CA C 61.80 0.1 1 148 . 23 VAL CB C 33.00 0.1 1 149 . 23 VAL CG1 C 21.50 0.1 1 150 . 23 VAL CG2 C 21.50 0.1 1 151 . 23 VAL N N 122.60 0.2 1 152 . 24 GLU H H 7.43 0.02 1 153 . 24 GLU HA H 4.58 0.02 1 154 . 24 GLU HB2 H 2.06 0.02 2 155 . 24 GLU HB3 H 2.22 0.02 2 156 . 24 GLU HG2 H 1.78 0.02 2 157 . 24 GLU HG3 H 1.96 0.02 2 158 . 24 GLU C C 174.00 0.1 1 159 . 24 GLU CA C 56.10 0.1 1 160 . 24 GLU CB C 34.00 0.1 1 161 . 24 GLU CG C 36.10 0.1 1 162 . 24 GLU N N 118.80 0.2 1 163 . 25 SER H H 8.20 0.02 1 164 . 25 SER HA H 4.82 0.02 1 165 . 25 SER HB2 H 3.34 0.02 2 166 . 25 SER HB3 H 3.88 0.02 2 167 . 25 SER HG H 6.13 0.02 1 168 . 25 SER C C 171.50 0.1 1 169 . 25 SER CA C 54.80 0.1 1 170 . 25 SER CB C 64.90 0.1 1 171 . 25 SER N N 115.80 0.2 1 172 . 26 PRO HA H 4.53 0.02 1 173 . 26 PRO HB2 H 1.95 0.02 2 174 . 26 PRO HB3 H 1.84 0.02 2 175 . 26 PRO HG2 H 2.03 0.02 2 176 . 26 PRO HG3 H 2.33 0.02 2 177 . 26 PRO HD2 H 3.71 0.02 1 178 . 26 PRO HD3 H 3.71 0.02 1 179 . 26 PRO C C 175.80 0.1 1 180 . 26 PRO CA C 63.80 0.1 1 181 . 26 PRO CB C 31.80 0.1 1 182 . 26 PRO CG C 27.20 0.1 1 183 . 26 PRO CD C 50.80 0.1 1 184 . 27 ASN H H 8.12 0.02 1 185 . 27 ASN HA H 4.87 0.02 1 186 . 27 ASN HB2 H 2.48 0.02 2 187 . 27 ASN HB3 H 2.74 0.02 2 188 . 27 ASN C C 174.90 0.1 1 189 . 27 ASN CA C 51.00 0.1 1 190 . 27 ASN CB C 38.10 0.1 1 191 . 27 ASN N N 117.30 0.2 1 192 . 28 HIS H H 9.08 0.02 1 193 . 28 HIS HA H 4.23 0.02 1 194 . 28 HIS HB2 H 3.30 0.02 2 195 . 28 HIS HB3 H 3.36 0.02 2 196 . 28 HIS HD1 H 7.35 0.02 2 197 . 28 HIS HD2 H 7.35 0.02 2 198 . 28 HIS HE1 H 8.52 0.02 2 199 . 28 HIS HE2 H 8.52 0.02 2 200 . 28 HIS C C 176.50 0.1 1 201 . 28 HIS CA C 59.50 0.1 1 202 . 28 HIS CB C 29.20 0.1 1 203 . 28 HIS N N 123.20 0.2 1 204 . 29 SER H H 8.10 0.02 1 205 . 29 SER HA H 4.23 0.02 1 206 . 29 SER HB2 H 3.92 0.02 1 207 . 29 SER HB3 H 3.92 0.02 1 208 . 29 SER C C 177.00 0.1 1 209 . 29 SER CA C 60.80 0.1 1 210 . 29 SER CB C 62.90 0.1 1 211 . 29 SER N N 113.80 0.2 1 212 . 30 GLU H H 7.85 0.02 1 213 . 30 GLU HA H 4.14 0.02 1 214 . 30 GLU HB2 H 2.07 0.02 1 215 . 30 GLU HB3 H 2.07 0.02 1 216 . 30 GLU HG2 H 2.25 0.02 1 217 . 30 GLU HG3 H 2.25 0.02 1 218 . 30 GLU C C 176.40 0.1 1 219 . 30 GLU CA C 56.10 0.1 1 220 . 30 GLU CB C 31.20 0.1 1 221 . 30 GLU CG C 36.40 0.1 1 222 . 30 GLU N N 118.90 0.2 1 223 . 31 VAL H H 7.06 0.02 1 224 . 31 VAL HA H 3.20 0.02 1 225 . 31 VAL HB H 1.96 0.02 1 226 . 31 VAL HG1 H 0.62 0.02 2 227 . 31 VAL HG2 H 0.85 0.02 2 228 . 31 VAL C C 176.70 0.1 1 229 . 31 VAL CA C 65.70 0.1 1 230 . 31 VAL CB C 30.50 0.1 1 231 . 31 VAL CG1 C 21.30 0.1 1 232 . 31 VAL CG2 C 21.30 0.1 1 233 . 31 VAL N N 117.90 0.2 1 234 . 32 GLY H H 8.93 0.02 1 235 . 32 GLY HA2 H 4.54 0.02 2 236 . 32 GLY HA3 H 3.78 0.02 2 237 . 32 GLY C C 175.10 0.1 1 238 . 32 GLY CA C 44.50 0.1 1 239 . 32 GLY N N 117.20 0.2 1 240 . 33 ILE H H 7.80 0.02 1 241 . 33 ILE HA H 4.02 0.02 1 242 . 33 ILE HB H 1.87 0.02 1 243 . 33 ILE HG12 H 1.10 0.02 1 244 . 33 ILE HG13 H 0.95 0.02 1 245 . 33 ILE HG2 H 0.78 0.02 1 246 . 33 ILE C C 174.20 0.1 1 247 . 33 ILE CA C 64.10 0.1 1 248 . 33 ILE CB C 37.90 0.1 1 249 . 33 ILE CG1 C 27.30 0.1 1 250 . 33 ILE CG2 C 17.10 0.1 1 251 . 33 ILE N N 123.40 0.2 1 252 . 34 LYS H H 8.13 0.02 1 253 . 34 LYS HA H 5.75 0.02 1 254 . 34 LYS HB2 H 1.75 0.02 1 255 . 34 LYS HB3 H 1.75 0.02 1 256 . 34 LYS HG2 H 1.21 0.02 2 257 . 34 LYS HG3 H 1.36 0.02 2 258 . 34 LYS HD2 H 1.56 0.02 1 259 . 34 LYS HD3 H 1.56 0.02 1 260 . 34 LYS C C 174.20 0.1 1 261 . 34 LYS CA C 54.50 0.1 1 262 . 34 LYS CB C 36.70 0.1 1 263 . 34 LYS CG C 27.40 0.1 1 264 . 34 LYS CD C 30.00 0.1 1 265 . 34 LYS N N 128.70 0.2 1 266 . 35 GLY H H 8.88 0.02 1 267 . 35 GLY HA2 H 4.43 0.02 2 268 . 35 GLY HA3 H 3.86 0.02 2 269 . 35 GLY C C 170.00 0.1 1 270 . 35 GLY CA C 45.60 0.1 1 271 . 35 GLY N N 112.20 0.2 1 272 . 36 GLU H H 7.60 0.02 1 273 . 36 GLU HA H 4.89 0.02 1 274 . 36 GLU HB2 H 1.80 0.02 2 275 . 36 GLU HB3 H 2.78 0.02 2 276 . 36 GLU HG2 H 1.95 0.02 2 277 . 36 GLU HG3 H 2.35 0.02 2 278 . 36 GLU C C 171.80 0.1 1 279 . 36 GLU CA C 54.80 0.1 1 280 . 36 GLU CB C 32.60 0.1 1 281 . 36 GLU CG C 33.90 0.1 1 282 . 36 GLU N N 120.00 0.2 1 283 . 37 VAL H H 9.16 0.02 1 284 . 37 VAL HA H 4.27 0.02 1 285 . 37 VAL HB H 2.81 0.02 1 286 . 37 VAL HG1 H 24.20 0.02 1 287 . 37 VAL HG2 H 24.20 0.02 1 288 . 37 VAL C C 176.90 0.1 1 289 . 37 VAL CA C 64.20 0.1 1 290 . 37 VAL CB C 31.20 0.1 1 291 . 37 VAL CG1 C 24.20 0.1 1 292 . 37 VAL CG2 C 24.20 0.1 1 293 . 37 VAL N N 126.90 0.2 1 294 . 38 VAL H H 9.17 0.02 1 295 . 38 VAL HA H 4.65 0.02 1 296 . 38 VAL HB H 2.31 0.02 1 297 . 38 VAL HG1 H 0.81 0.02 2 298 . 38 VAL HG2 H 1.00 0.02 2 299 . 38 VAL C C 174.70 0.1 1 300 . 38 VAL CA C 61.40 0.1 1 301 . 38 VAL CB C 33.10 0.1 1 302 . 38 VAL CG1 C 21.20 0.1 1 303 . 38 VAL CG2 C 21.20 0.1 1 304 . 38 VAL N N 124.10 0.2 1 305 . 39 ASP H H 8.04 0.02 1 306 . 39 ASP HA H 4.77 0.02 1 307 . 39 ASP HB2 H 2.25 0.02 2 308 . 39 ASP HB3 H 2.84 0.02 2 309 . 39 ASP C C 175.70 0.1 1 310 . 39 ASP CA C 53.80 0.1 1 311 . 39 ASP CB C 43.80 0.1 1 312 . 39 ASP N N 118.40 0.2 1 313 . 40 GLU H H 8.58 0.02 1 314 . 40 GLU HA H 4.67 0.02 1 315 . 40 GLU HB2 H 1.73 0.02 2 316 . 40 GLU HB3 H 1.90 0.02 2 317 . 40 GLU HG2 H 2.05 0.02 2 318 . 40 GLU HG3 H 2.19 0.02 2 319 . 40 GLU C C 173.40 0.1 1 320 . 40 GLU CA C 55.90 0.1 1 321 . 40 GLU CB C 33.10 0.1 1 322 . 40 GLU CG C 35.30 0.1 1 323 . 40 GLU N N 122.40 0.2 1 324 . 41 THR H H 8.67 0.02 1 325 . 41 THR HA H 4.59 0.02 1 326 . 41 THR HB H 4.44 0.02 1 327 . 41 THR HG2 H 1.10 0.02 1 328 . 41 THR C C 174.70 0.1 1 329 . 41 THR CA C 59.50 0.1 1 330 . 41 THR CB C 71.40 0.1 1 331 . 41 THR CG2 C 21.10 0.1 1 332 . 41 THR N N 115.60 0.2 1 333 . 42 GLN H H 8.91 0.02 1 334 . 42 GLN HA H 4.65 0.02 1 335 . 42 GLN HB2 H 2.27 0.02 1 336 . 42 GLN HB3 H 2.27 0.02 1 337 . 42 GLN HG2 H 2.19 0.02 1 338 . 42 GLN HG3 H 2.19 0.02 1 339 . 42 GLN C C 174.90 0.1 1 340 . 42 GLN CA C 62.60 0.1 1 341 . 42 GLN CB C 32.70 0.1 1 342 . 42 GLN CG C 33.90 0.1 1 343 . 42 GLN N N 119.00 0.2 1 344 . 43 ASN H H 8.32 0.02 1 345 . 43 ASN HA H 5.15 0.02 1 346 . 43 ASN HB2 H 2.79 0.02 2 347 . 43 ASN HB3 H 2.91 0.02 2 348 . 43 ASN C C 176.10 0.1 1 349 . 43 ASN CA C 53.00 0.1 1 350 . 43 ASN CB C 41.50 0.1 1 351 . 43 ASN N N 126.80 0.2 1 352 . 44 THR H H 7.66 0.02 1 353 . 44 THR HA H 5.17 0.02 1 354 . 44 THR HB H 3.87 0.02 1 355 . 44 THR HG2 H 0.94 0.02 1 356 . 44 THR C C 171.70 0.1 1 357 . 44 THR CA C 60.60 0.1 1 358 . 44 THR CB C 73.60 0.1 1 359 . 44 THR CG2 C 24.70 0.1 1 360 . 44 THR N N 112.00 0.2 1 361 . 45 LEU H H 8.99 0.02 1 362 . 45 LEU HA H 4.68 0.02 1 363 . 45 LEU HB2 H 1.16 0.02 2 364 . 45 LEU HB3 H 1.53 0.02 2 365 . 45 LEU HG H 0.18 0.02 1 366 . 45 LEU HD1 H 0.69 0.02 1 367 . 45 LEU HD2 H 0.69 0.02 1 368 . 45 LEU C C 172.50 0.1 1 369 . 45 LEU CA C 54.00 0.1 1 370 . 45 LEU CB C 46.10 0.1 1 371 . 45 LEU CG C 26.20 0.1 1 372 . 45 LEU CD1 C 23.50 0.1 1 373 . 45 LEU CD2 C 23.50 0.1 1 374 . 45 LEU N N 119.20 0.2 1 375 . 46 LYS H H 8.21 0.02 1 376 . 46 LYS HA H 5.06 0.02 1 377 . 46 LYS HB2 H 1.73 0.02 1 378 . 46 LYS HB3 H 1.73 0.02 1 379 . 46 LYS HG2 H 1.21 0.02 1 380 . 46 LYS HG3 H 1.21 0.02 1 381 . 46 LYS HD2 H 1.55 0.02 1 382 . 46 LYS HD3 H 1.55 0.02 1 383 . 46 LYS C C 174.10 0.1 1 384 . 46 LYS CA C 55.60 0.1 1 385 . 46 LYS CB C 32.90 0.1 1 386 . 46 LYS CG C 24.20 0.1 1 387 . 46 LYS CD C 30.00 0.1 1 388 . 46 LYS N N 121.00 0.2 1 389 . 47 ILE H H 9.31 0.02 1 390 . 47 ILE HA H 4.58 0.02 1 391 . 47 ILE HB H 1.49 0.02 1 392 . 47 ILE HG12 H 0.73 0.02 1 393 . 47 ILE HG2 H 0.48 0.02 1 394 . 47 ILE C C 174.10 0.1 1 395 . 47 ILE CA C 60.10 0.1 1 396 . 47 ILE CB C 41.70 0.1 1 397 . 47 ILE CG1 C 28.80 0.1 1 398 . 47 ILE CG2 C 20.50 0.1 1 399 . 47 ILE N N 126.90 0.2 1 400 . 48 MET H H 9.65 0.02 1 401 . 48 MET HA H 4.92 0.02 1 402 . 48 MET HB2 H 1.95 0.02 2 403 . 48 MET HB3 H 2.78 0.02 2 404 . 48 MET HG2 H 1.82 0.02 2 405 . 48 MET HG3 H 2.34 0.02 2 406 . 48 MET C C 174.40 0.1 1 407 . 48 MET CA C 54.80 0.1 1 408 . 48 MET CB C 31.40 0.1 1 409 . 48 MET CG C 33.50 0.1 1 410 . 48 MET N N 128.20 0.2 1 411 . 49 THR H H 7.78 0.02 1 412 . 49 THR HA H 5.30 0.02 1 413 . 49 THR HB H 4.57 0.02 1 414 . 49 THR HG2 H 1.24 0.02 1 415 . 49 THR C C 175.20 0.1 1 416 . 49 THR CA C 60.30 0.1 1 417 . 49 THR CB C 72.80 0.1 1 418 . 49 THR CG2 C 22.20 0.1 1 419 . 49 THR N N 121.10 0.2 1 420 . 50 GLU H H 9.32 0.02 1 421 . 50 GLU HA H 4.27 0.02 1 422 . 50 GLU HB2 H 2.17 0.02 1 423 . 50 GLU HB3 H 2.17 0.02 1 424 . 50 GLU HG2 H 2.41 0.02 1 425 . 50 GLU HG3 H 2.41 0.02 1 426 . 50 GLU C C 176.20 0.1 1 427 . 50 GLU CA C 28.80 0.1 1 428 . 50 GLU CB C 29.30 0.1 1 429 . 50 GLU CG C 36.40 0.1 1 430 . 50 GLU N N 120.60 0.2 1 431 . 51 LYS H H 7.98 0.02 1 432 . 51 LYS HA H 4.58 0.02 1 433 . 51 LYS HB2 H 2.12 0.02 1 434 . 51 LYS HB3 H 2.12 0.02 1 435 . 51 LYS HG2 H 1.52 0.02 1 436 . 51 LYS HG3 H 1.52 0.02 1 437 . 51 LYS HE2 H 3.76 0.02 1 438 . 51 LYS HE3 H 3.76 0.02 1 439 . 51 LYS C C 175.10 0.1 1 440 . 51 LYS CA C 54.70 0.1 1 441 . 51 LYS CB C 32.70 0.1 1 442 . 51 LYS CG C 29.20 0.1 1 443 . 51 LYS CE C 42.30 0.1 1 444 . 51 LYS N N 117.00 0.2 1 445 . 52 GLY H H 7.42 0.02 1 446 . 52 GLY HA2 H 4.61 0.02 2 447 . 52 GLY HA3 H 3.83 0.02 2 448 . 52 GLY C C 174.40 0.1 1 449 . 52 GLY CA C 44.00 0.1 1 450 . 52 GLY N N 108.00 0.2 1 451 . 53 LEU H H 8.76 0.02 1 452 . 53 LEU HA H 4.75 0.02 1 453 . 53 LEU HB2 H 1.56 0.02 1 454 . 53 LEU HB3 H 1.56 0.02 1 455 . 53 LEU HG H 2.10 0.02 1 456 . 53 LEU HD1 H 0.80 0.02 1 457 . 53 LEU HD2 H 0.80 0.02 1 458 . 53 LEU C C 176.60 0.1 1 459 . 53 LEU CA C 56.00 0.1 1 460 . 53 LEU CB C 43.20 0.1 1 461 . 53 LEU CG C 27.00 0.1 1 462 . 53 LEU CD1 C 24.50 0.1 1 463 . 53 LEU CD2 C 24.50 0.1 1 464 . 53 LEU N N 124.60 0.2 1 465 . 54 LYS H H 9.43 0.02 1 466 . 54 LYS HA H 4.78 0.02 1 467 . 54 LYS HB2 H 2.28 0.02 1 468 . 54 LYS HB3 H 2.28 0.02 1 469 . 54 LYS HG2 H 1.44 0.02 1 470 . 54 LYS HG3 H 1.44 0.02 1 471 . 54 LYS HD2 H 1.70 0.02 1 472 . 54 LYS HD3 H 1.70 0.02 1 473 . 54 LYS C C 173.70 0.1 1 474 . 54 LYS CA C 53.60 0.1 1 475 . 54 LYS CB C 35.30 0.1 1 476 . 54 LYS CG C 24.90 0.1 1 477 . 54 LYS CD C 29.20 0.1 1 478 . 54 LYS N N 126.30 0.2 1 479 . 55 VAL H H 8.58 0.02 1 480 . 55 VAL HA H 4.75 0.02 1 481 . 55 VAL HB H 1.97 0.02 1 482 . 55 VAL HG1 H 0.85 0.02 2 483 . 55 VAL HG2 H 0.98 0.02 2 484 . 55 VAL C C 175.20 0.1 1 485 . 55 VAL CA C 62.00 0.1 1 486 . 55 VAL CB C 32.60 0.1 1 487 . 55 VAL CG1 C 21.20 0.1 1 488 . 55 VAL CG2 C 21.20 0.1 1 489 . 55 VAL N N 124.10 0.2 1 490 . 56 VAL H H 9.00 0.02 1 491 . 56 VAL HA H 4.47 0.02 1 492 . 56 VAL HB H 1.88 0.02 1 493 . 56 VAL HG1 H 0.91 0.02 2 494 . 56 VAL HG2 H 1.15 0.02 2 495 . 56 VAL C C 173.40 0.1 1 496 . 56 VAL CA C 60.30 0.1 1 497 . 56 VAL CB C 35.80 0.1 1 498 . 56 VAL CG1 C 23.50 0.1 1 499 . 56 VAL CG2 C 23.50 0.1 1 500 . 56 VAL N N 127.60 0.2 1 501 . 57 ALA H H 8.80 0.02 1 502 . 57 ALA HA H 4.45 0.02 1 503 . 57 ALA HB H 1.37 0.02 1 504 . 57 ALA C C 175.00 0.1 1 505 . 57 ALA CA C 51.90 0.1 1 506 . 57 ALA CB C 18.70 0.1 1 507 . 57 ALA N N 129.50 0.2 1 508 . 58 LYS H H 7.33 0.02 1 509 . 58 LYS HA H 4.14 0.02 1 510 . 58 LYS HB2 H 1.94 0.02 1 511 . 58 LYS HB3 H 1.94 0.02 1 512 . 58 LYS HD2 H 2.01 0.02 1 513 . 58 LYS HD3 H 2.01 0.02 1 514 . 58 LYS HE2 H 2.30 0.02 1 515 . 58 LYS HE3 H 2.30 0.02 1 516 . 58 LYS C C 177.50 0.1 1 517 . 58 LYS CA C 59.20 0.1 1 518 . 58 LYS CB C 34.70 0.1 1 519 . 58 LYS CG C 29.60 0.1 1 520 . 58 LYS CE C 43.90 0.1 1 521 . 58 LYS N N 115.30 0.2 1 522 . 59 ARG H H 8.25 0.02 1 523 . 59 ARG HA H 3.82 0.02 1 524 . 59 ARG HB2 H 1.77 0.02 1 525 . 59 ARG HB3 H 1.77 0.02 1 526 . 59 ARG HG2 H 1.52 0.02 1 527 . 59 ARG HG3 H 1.52 0.02 1 528 . 59 ARG HD2 H 3.20 0.02 1 529 . 59 ARG HD3 H 3.20 0.02 1 530 . 59 ARG C C 177.10 0.1 1 531 . 59 ARG CA C 58.60 0.1 1 532 . 59 ARG CB C 29.80 0.1 1 533 . 59 ARG CG C 27.40 0.1 1 534 . 59 ARG CD C 43.60 0.1 1 535 . 59 ARG N N 116.90 0.2 1 536 . 60 GLY H H 9.24 0.02 1 537 . 60 GLY HA2 H 4.10 0.02 2 538 . 60 GLY HA3 H 3.75 0.02 2 539 . 60 GLY C C 173.50 0.1 1 540 . 60 GLY CA C 45.60 0.1 1 541 . 60 GLY N N 114.30 0.2 1 542 . 61 ARG H H 7.73 0.02 1 543 . 61 ARG HA H 4.91 0.02 1 544 . 61 ARG HB2 H 1.71 0.02 2 545 . 61 ARG HB3 H 1.98 0.02 2 546 . 61 ARG HG2 H 1.14 0.02 1 547 . 61 ARG HG3 H 1.14 0.02 1 548 . 61 ARG HD2 H 2.75 0.02 2 549 . 61 ARG HD3 H 2.91 0.02 2 550 . 61 ARG C C 175.80 0.1 1 551 . 61 ARG CA C 56.50 0.1 1 552 . 61 ARG CB C 31.00 0.1 1 553 . 61 ARG CG C 26.90 0.1 1 554 . 61 ARG CD C 44.20 0.1 1 555 . 61 ARG N N 123.30 0.2 1 556 . 62 THR H H 8.19 0.02 1 557 . 62 THR HA H 4.77 0.02 1 558 . 62 THR HB H 3.65 0.02 1 559 . 62 THR HG2 H 0.97 0.02 1 560 . 62 THR C C 171.80 0.1 1 561 . 62 THR CA C 62.50 0.1 1 562 . 62 THR CB C 69.50 0.1 1 563 . 62 THR CG2 C 21.20 0.1 1 564 . 62 THR N N 116.50 0.2 1 565 . 63 PHE H H 9.15 0.02 1 566 . 63 PHE HA H 5.52 0.02 1 567 . 63 PHE HB2 H 2.97 0.02 2 568 . 63 PHE HB3 H 3.05 0.02 2 569 . 63 PHE HD1 H 7.12 0.02 1 570 . 63 PHE HD2 H 7.12 0.02 1 571 . 63 PHE HE1 H 7.01 0.02 1 572 . 63 PHE HE2 H 7.01 0.02 1 573 . 63 PHE C C 174.40 0.1 1 574 . 63 PHE CA C 56.70 0.1 1 575 . 63 PHE CB C 42.30 0.1 1 576 . 63 PHE N N 126.50 0.2 1 577 . 64 ARG H H 9.75 0.02 1 578 . 64 ARG HA H 5.12 0.02 1 579 . 64 ARG HB2 H 1.63 0.02 1 580 . 64 ARG HB3 H 1.63 0.02 1 581 . 64 ARG HG2 H 1.49 0.02 1 582 . 64 ARG HG3 H 1.49 0.02 1 583 . 64 ARG HD2 H 2.90 0.02 1 584 . 64 ARG HD3 H 2.90 0.02 1 585 . 64 ARG C C 174.10 0.1 1 586 . 64 ARG CA C 55.30 0.1 1 587 . 64 ARG CB C 33.10 0.1 1 588 . 64 ARG CG C 27.40 0.1 1 589 . 64 ARG CD C 44.20 0.1 1 590 . 64 ARG N N 123.80 0.2 1 591 . 65 VAL H H 8.82 0.02 1 592 . 65 VAL HA H 4.88 0.02 1 593 . 65 VAL HB H 1.48 0.02 1 594 . 65 VAL HG1 H 0.38 0.02 2 595 . 65 VAL HG2 H 0.44 0.02 2 596 . 65 VAL C C 173.60 0.1 1 597 . 65 VAL CA C 60.80 0.1 1 598 . 65 VAL CB C 35.40 0.1 1 599 . 65 VAL CG1 C 21.70 0.1 1 600 . 65 VAL CG2 C 21.70 0.1 1 601 . 65 VAL N N 123.80 0.2 1 602 . 66 TRP H H 8.34 0.02 1 603 . 66 TRP HA H 4.90 0.02 1 604 . 66 TRP HB2 H 3.13 0.02 2 605 . 66 TRP HB3 H 3.30 0.02 2 606 . 66 TRP HD1 H 7.13 0.02 1 607 . 66 TRP HE1 H 10.01 0.02 1 608 . 66 TRP HE3 H 7.75 0.02 1 609 . 66 TRP HZ2 H 7.36 0.02 1 610 . 66 TRP HZ3 H 6.88 0.02 1 611 . 66 TRP HH2 H 7.32 0.02 1 612 . 66 TRP C C 174.80 0.1 1 613 . 66 TRP CA C 58.50 0.1 1 614 . 66 TRP CB C 31.20 0.1 1 615 . 66 TRP N N 130.20 0.2 1 616 . 67 TYR H H 8.68 0.02 1 617 . 67 TYR HA H 4.84 0.02 1 618 . 67 TYR HB2 H 2.60 0.02 2 619 . 67 TYR HB3 H 2.68 0.02 2 620 . 67 TYR HD1 H 7.04 0.02 1 621 . 67 TYR HD2 H 7.04 0.02 1 622 . 67 TYR HE1 H 6.80 0.02 1 623 . 67 TYR HE2 H 6.80 0.02 1 624 . 67 TYR C C 173.50 0.1 1 625 . 67 TYR CA C 57.30 0.1 1 626 . 67 TYR CB C 41.20 0.1 1 627 . 67 TYR N N 125.00 0.2 1 628 . 68 LYS H H 8.94 0.02 1 629 . 68 LYS HA H 3.62 0.02 1 630 . 68 LYS HB2 H 1.39 0.02 2 631 . 68 LYS HB3 H 1.69 0.02 2 632 . 68 LYS HG2 H 0.44 0.02 2 633 . 68 LYS HG3 H 0.67 0.02 2 634 . 68 LYS HE2 H 2.85 0.02 1 635 . 68 LYS HE3 H 2.85 0.02 1 636 . 68 LYS C C 175.60 0.1 1 637 . 68 LYS CA C 57.10 0.1 1 638 . 68 LYS CB C 30.10 0.1 1 639 . 68 LYS CG C 23.90 0.1 1 640 . 68 LYS CE C 42.20 0.1 1 641 . 68 LYS N N 126.00 0.2 1 642 . 69 GLY H H 8.28 0.02 1 643 . 69 GLY HA2 H 4.15 0.02 2 644 . 69 GLY HA3 H 3.66 0.02 2 645 . 69 GLY C C 173.20 0.1 1 646 . 69 GLY CA C 45.60 0.1 1 647 . 69 GLY N N 104.90 0.2 1 648 . 70 LYS H H 7.91 0.02 1 649 . 70 LYS HA H 4.61 0.02 1 650 . 70 LYS HB2 H 1.84 0.02 1 651 . 70 LYS HB3 H 1.84 0.02 1 652 . 70 LYS HG2 H 1.41 0.02 1 653 . 70 LYS HG3 H 1.41 0.02 1 654 . 70 LYS HD2 H 1.65 0.02 1 655 . 70 LYS HD3 H 1.65 0.02 1 656 . 70 LYS C C 174.40 0.1 1 657 . 70 LYS CA C 54.30 0.1 1 658 . 70 LYS CB C 35.30 0.1 1 659 . 70 LYS CG C 24.90 0.1 1 660 . 70 LYS CD C 29.20 0.1 1 661 . 70 LYS N N 121.00 0.2 1 662 . 71 ILE H H 8.13 0.02 1 663 . 71 ILE HA H 4.41 0.02 1 664 . 71 ILE HB H 1.31 0.02 1 665 . 71 ILE HG12 H 1.11 0.02 1 666 . 71 ILE HG13 H -0.17 0.02 1 667 . 71 ILE HG2 H 0.01 0.02 1 668 . 71 ILE HD1 H 0.64 0.02 1 669 . 71 ILE C C 175.60 0.1 1 670 . 71 ILE CA C 60.80 0.1 1 671 . 71 ILE CB C 38.80 0.1 1 672 . 71 ILE CG1 C 26.90 0.1 1 673 . 71 ILE CG2 C 17.90 0.1 1 674 . 71 ILE CD1 C 13.90 0.1 1 675 . 71 ILE N N 121.70 0.2 1 676 . 72 MET H H 8.94 0.02 1 677 . 72 MET HA H 4.69 0.02 1 678 . 72 MET HB2 H 1.94 0.02 1 679 . 72 MET HB3 H 1.94 0.02 1 680 . 72 MET HG2 H 1.72 0.02 1 681 . 72 MET HG3 H 1.72 0.02 1 682 . 72 MET C C 173.40 0.1 1 683 . 72 MET CA C 54.20 0.1 1 684 . 72 MET CB C 36.00 0.1 1 685 . 72 MET CG C 33.30 0.1 1 686 . 72 MET N N 126.70 0.2 1 687 . 73 ARG H H 8.46 0.02 1 688 . 73 ARG HA H 5.22 0.02 1 689 . 73 ARG HB2 H 1.20 0.02 2 690 . 73 ARG HB3 H 1.22 0.02 2 691 . 73 ARG HG2 H 1.37 0.02 2 692 . 73 ARG HG3 H 1.64 0.02 2 693 . 73 ARG HD2 H 3.07 0.02 2 694 . 73 ARG HD3 H 3.21 0.02 2 695 . 73 ARG C C 174.90 0.1 1 696 . 73 ARG CA C 55.20 0.1 1 697 . 73 ARG CB C 32.10 0.1 1 698 . 73 ARG CG C 27.40 0.1 1 699 . 73 ARG CD C 43.50 0.1 1 700 . 73 ARG N N 123.30 0.2 1 701 . 74 ILE H H 9.40 0.02 1 702 . 74 ILE HA H 4.63 0.02 1 703 . 74 ILE HB H 1.98 0.02 1 704 . 74 ILE HG12 H 1.42 0.02 1 705 . 74 ILE HG13 H 1.42 0.02 1 706 . 74 ILE HG2 H 1.08 0.02 1 707 . 74 ILE C C 174.50 0.1 1 708 . 74 ILE CA C 59.10 0.1 1 709 . 74 ILE CB C 41.90 0.1 1 710 . 74 ILE CG1 C 24.90 0.1 2 711 . 74 ILE CG2 C 24.90 0.1 2 712 . 74 ILE N N 126.00 0.2 1 713 . 75 LYS H H 8.60 0.02 1 714 . 75 LYS HA H 4.66 0.02 1 715 . 75 LYS HB2 H 1.75 0.02 1 716 . 75 LYS HB3 H 1.75 0.02 1 717 . 75 LYS HG2 H 2.04 0.02 1 718 . 75 LYS HG3 H 2.04 0.02 1 719 . 75 LYS HD2 H 1.63 0.02 1 720 . 75 LYS HD3 H 1.63 0.02 1 721 . 75 LYS C C 176.80 0.1 1 722 . 75 LYS CA C 56.90 0.1 1 723 . 75 LYS CB C 32.90 0.1 1 724 . 75 LYS CG C 24.60 0.1 1 725 . 75 LYS CD C 29.20 0.1 1 726 . 75 LYS N N 129.00 0.2 1 727 . 76 GLY H H 9.63 0.02 1 728 . 76 GLY HA2 H 4.70 0.02 2 729 . 76 GLY HA3 H 3.70 0.02 2 730 . 76 GLY C C 175.30 0.1 1 731 . 76 GLY CA C 47.20 0.1 1 732 . 76 GLY N N 113.40 0.2 1 733 . 77 ASP H H 8.71 0.02 1 734 . 77 ASP HA H 4.26 0.02 1 735 . 77 ASP HB2 H 2.43 0.02 2 736 . 77 ASP HB3 H 2.70 0.02 2 737 . 77 ASP C C 176.70 0.1 1 738 . 77 ASP CA C 56.60 0.1 1 739 . 77 ASP CB C 40.80 0.1 1 740 . 77 ASP N N 117.10 0.2 1 741 . 78 LEU H H 7.83 0.02 1 742 . 78 LEU HA H 4.33 0.02 1 743 . 78 LEU HB2 H 1.94 0.02 1 744 . 78 LEU HB3 H 1.94 0.02 1 745 . 78 LEU HG H 1.74 0.02 1 746 . 78 LEU HD1 H 1.10 0.02 1 747 . 78 LEU HD2 H 1.10 0.02 1 748 . 78 LEU C C 175.80 0.1 1 749 . 78 LEU CA C 56.30 0.1 1 750 . 78 LEU CB C 42.50 0.1 1 751 . 78 LEU CG C 27.20 0.1 1 752 . 78 LEU CD1 C 25.20 0.1 1 753 . 78 LEU CD2 C 25.20 0.1 1 754 . 78 LEU N N 116.20 0.2 1 755 . 85 ASP H H 8.29 0.02 1 756 . 85 ASP HA H 4.34 0.02 1 757 . 85 ASP HB2 H 2.06 0.02 2 758 . 85 ASP HB3 H 2.24 0.02 2 759 . 85 ASP C C 175.80 0.1 1 760 . 85 ASP CA C 55.30 0.1 1 761 . 85 ASP CB C 42.50 0.1 1 762 . 85 ASP N N 118.70 0.2 1 763 . 86 ARG H H 7.81 0.02 1 764 . 86 ARG HA H 4.27 0.02 1 765 . 86 ARG HB2 H 1.94 0.02 1 766 . 86 ARG HB3 H 1.94 0.02 1 767 . 86 ARG HG2 H 2.10 0.02 1 768 . 86 ARG HG3 H 2.10 0.02 1 769 . 86 ARG C C 176.30 0.1 1 770 . 86 ARG CA C 57.30 0.1 1 771 . 86 ARG CB C 30.80 0.1 1 772 . 86 ARG CG C 27.30 0.1 1 773 . 86 ARG N N 125.10 0.2 1 774 . 87 ILE H H 7.80 0.02 1 775 . 87 ILE HA H 4.07 0.02 1 776 . 87 ILE HB H 1.76 0.02 1 777 . 87 ILE HG12 H 1.94 0.02 1 778 . 87 ILE HG13 H 1.94 0.02 1 779 . 87 ILE HG2 H 1.36 0.02 1 780 . 87 ILE HD1 H 0.81 0.02 1 781 . 87 ILE C C 175.90 0.1 1 782 . 87 ILE CA C 62.20 0.1 1 783 . 87 ILE CB C 38.40 0.1 1 784 . 87 ILE CG1 C 26.40 0.1 1 785 . 87 ILE CG2 C 26.40 0.1 1 786 . 87 ILE CD1 C 13.40 0.1 1 787 . 87 ILE N N 119.80 0.2 1 788 . 88 LYS H H 8.09 0.02 1 789 . 88 LYS HA H 4.28 0.02 1 790 . 88 LYS HB2 H 1.85 0.02 1 791 . 88 LYS HB3 H 1.85 0.02 1 792 . 88 LYS HG2 H 1.44 0.02 1 793 . 88 LYS HG3 H 1.44 0.02 1 794 . 88 LYS HD2 H 1.67 0.02 1 795 . 88 LYS HD3 H 1.67 0.02 1 796 . 88 LYS HE2 H 2.99 0.02 1 797 . 88 LYS HE3 H 2.99 0.02 1 798 . 88 LYS C C 174.50 0.1 1 799 . 88 LYS CA C 56.70 0.1 1 800 . 88 LYS CB C 32.90 0.1 1 801 . 88 LYS CG C 25.40 0.1 1 802 . 88 LYS CD C 29.60 0.1 1 803 . 88 LYS CE C 42.30 0.1 1 804 . 88 LYS N N 123.80 0.2 1 805 . 89 ARG H H 8.13 0.02 1 806 . 89 ARG HA H 4.33 0.02 1 807 . 89 ARG HB2 H 1.80 0.02 1 808 . 89 ARG HB3 H 1.80 0.02 1 809 . 89 ARG HG2 H 1.53 0.02 1 810 . 89 ARG HG3 H 1.53 0.02 1 811 . 89 ARG C C 177.50 0.1 1 812 . 89 ARG CA C 56.50 0.1 1 813 . 89 ARG CB C 30.90 0.1 1 814 . 89 ARG CG C 27.90 0.1 1 815 . 89 ARG N N 120.60 0.2 1 816 . 90 GLY H H 8.24 0.02 1 817 . 90 GLY HA2 H 3.96 0.02 1 818 . 90 GLY HA3 H 3.96 0.02 1 819 . 90 GLY C C 176.80 0.1 1 820 . 90 GLY CA C 45.50 0.1 1 821 . 90 GLY N N 108.80 0.2 1 822 . 91 LEU H H 7.99 0.02 1 823 . 91 LEU HA H 4.60 0.02 1 824 . 91 LEU HB2 H 1.84 0.02 1 825 . 91 LEU HB3 H 1.84 0.02 1 826 . 91 LEU HG H 1.41 0.02 1 827 . 91 LEU HD1 H 1.66 0.02 1 828 . 91 LEU HD2 H 1.66 0.02 1 829 . 91 LEU C C 176.30 0.1 1 830 . 91 LEU CA C 55.30 0.1 1 831 . 91 LEU CB C 42.60 0.1 1 832 . 91 LEU CG C 27.20 0.1 1 833 . 91 LEU CD1 C 24.20 0.1 1 834 . 91 LEU CD2 C 24.20 0.1 1 835 . 91 LEU N N 121.00 0.2 1 836 . 92 MET H H 7.82 0.02 1 837 . 92 MET HA H 4.27 0.02 1 838 . 92 MET HB2 H 1.95 0.02 1 839 . 92 MET HB3 H 1.95 0.02 1 840 . 92 MET HG2 H 2.11 0.02 2 841 . 92 MET HG3 H 2.53 0.02 2 842 . 92 MET C C 180.10 0.1 1 843 . 92 MET CA C 57.40 0.1 1 844 . 92 MET CB C 34.30 0.1 1 845 . 92 MET CG C 33.40 0.1 1 846 . 92 MET N N 124.80 0.2 1 847 . 93 MET C C 176.2 0.1 1 848 . 93 MET CA C 56.00 0.1 1 849 . 93 MET CB C 31.10 0.1 1 850 . 94 LEU H H 7.90 0.02 1 851 . 94 LEU HA H 4.77 0.02 1 852 . 94 LEU C C 172.20 0.1 1 853 . 94 LEU CA C 53.10 0.1 1 854 . 94 LEU CB C 42.70 0.1 1 855 . 94 LEU N N 116.90 0.2 1 856 . 95 LYS H H 8.61 0.02 1 857 . 95 LYS HA H 4.78 0.02 1 858 . 95 LYS HB2 H 1.73 0.02 1 859 . 95 LYS HB3 H 1.73 0.02 1 860 . 95 LYS C C 175.20 0.1 1 861 . 95 LYS CA C 55.60 0.1 1 862 . 95 LYS CB C 32.70 0.1 1 863 . 95 LYS N N 122.40 0.2 1 864 . 96 ARG H H 8.21 0.02 1 865 . 96 ARG HA H 4.24 0.02 1 866 . 96 ARG HB2 H 1.78 0.02 1 867 . 96 ARG HB3 H 1.78 0.02 1 868 . 96 ARG C C 175.90 0.1 1 869 . 96 ARG CA C 56.70 0.1 1 870 . 96 ARG CB C 30.70 0.1 1 871 . 96 ARG N N 122.00 0.2 1 872 . 97 ALA H H 8.05 0.02 1 873 . 97 ALA HA H 4.34 0.02 1 874 . 97 ALA HB H 1.44 0.02 1 875 . 97 ALA C C 177.00 0.1 1 876 . 97 ALA CA C 52.90 0.1 1 877 . 97 ALA CB C 19.20 0.1 1 878 . 97 ALA N N 123.80 0.2 1 879 . 98 LYS H H 8.11 0.02 1 880 . 98 LYS HA H 4.22 0.02 1 881 . 98 LYS C C 176.20 0.1 1 882 . 98 LYS CA C 56.60 0.1 1 883 . 98 LYS CB C 33.10 0.1 1 884 . 98 LYS N N 119.30 0.2 1 885 . 99 GLY H H 8.38 0.02 1 886 . 99 GLY HA2 H 3.96 0.02 2 887 . 99 GLY HA3 H 3.95 0.02 2 888 . 99 GLY C C 172.90 0.1 1 889 . 99 GLY CA C 45.20 0.1 1 890 . 99 GLY N N 110.80 0.2 1 891 . 100 VAL H H 7.72 0.02 1 892 . 100 VAL HA H 4.07 0.02 1 893 . 100 VAL HB H 1.94 0.02 1 894 . 100 VAL HG1 H 0.81 0.02 1 895 . 100 VAL HG2 H 0.81 0.02 1 896 . 100 VAL C C 174.80 0.1 1 897 . 100 VAL CA C 62.20 0.1 1 898 . 100 VAL CB C 32.90 0.1 1 899 . 100 VAL CG1 C 21.40 0.1 1 900 . 100 VAL CG2 C 21.40 0.1 1 901 . 100 VAL N N 118.90 0.2 1 902 . 101 TRP H H 8.20 0.02 1 903 . 101 TRP HA H 4.78 0.02 1 904 . 101 TRP HB2 H 3.19 0.02 2 905 . 101 TRP HB3 H 3.35 0.02 2 906 . 101 TRP HD1 H 7.23 0.02 1 907 . 101 TRP HE1 H 10.06 0.02 1 908 . 101 TRP HE3 H 7.68 0.02 1 909 . 101 TRP HZ2 H 7.47 0.02 1 910 . 101 TRP HZ3 H 7.15 0.02 1 911 . 101 TRP HH2 H 7.21 0.02 1 912 . 101 TRP C C 174.20 0.1 1 913 . 101 TRP CA C 56.90 0.1 1 914 . 101 TRP CB C 30.00 0.1 1 915 . 101 TRP N N 124.80 0.2 1 916 . 102 ILE H H 7.51 0.02 1 917 . 102 ILE HA H 4.22 0.02 1 918 . 102 ILE HB H 1.80 0.02 1 919 . 102 ILE HG12 H 1.39 0.02 1 920 . 102 ILE HG13 H 1.39 0.02 1 921 . 102 ILE HG2 H 1.09 0.02 1 922 . 102 ILE HD1 H 0.85 0.02 1 923 . 102 ILE C C 174.60 0.1 1 924 . 102 ILE CA C 62.80 0.1 1 925 . 102 ILE CB C 40.00 0.1 1 926 . 102 ILE CG1 C 28.10 0.1 1 927 . 102 ILE CG2 C 15.80 0.1 1 928 . 102 ILE CD1 C 12.40 0.1 1 929 . 102 ILE N N 126.10 0.2 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 26 '26,26,25,25,25,24' '51,50,49,48' stop_ save_