data_6058 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Assignments for the Hypothetical Archaeglobus fulgidis protein AF2095. Northeast Structural Genomics Consortium target GR4 ; _BMRB_accession_number 6058 _BMRB_flat_file_name bmr6058.str _Entry_type original _Submission_date 2003-12-29 _Accession_date 2004-01-02 _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 Powers Robert . . 2 Acton Tom . . 3 Huang Janet Y. . 4 Liu Jinfeng . . 5 Ma Lichung . . 6 Montelione Gaetano T. . 7 Rost Burkard . . 8 Xiao Rong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 660 "13C chemical shifts" 495 "15N chemical shifts" 111 "coupling constants" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-10-01 original author . stop_ _Original_release_date 2004-10-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N Assignments for the Archaeglobus fulgidis protein AF2095. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15452442 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Powers Robert . . 2 Acton Tom B. . 3 Chiang Yiwen . . 4 Rajan P. K. . 5 Cort John R. . 6 Kennedy Michael A. . 7 Liu Jinfeng . . 8 Ma Lichung . . 9 Rost Burkard . . 10 Montelione Gaetano T. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107 _Page_last 108 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_GR4 _Saveframe_category molecular_system _Mol_system_name 'Hypothetical Archaeglobus fulgidis protein AF2095' _Abbreviation_common GR4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GR4 monomer' $GR4 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_GR4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Hypothetical Archaeglobus fulgidis protein AF2095' _Abbreviation_common GR4 _Molecular_mass . _Mol_thiol_state 'not present' _Details 'Hex His Tag (C-terminal)' ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; MTLKQVIVVRDDLKLSRGKL AVQVAHAAIIGYLKSDSSLR RKWLDEGQKKVVLKVKSLEE LLGIKHKAESLGLVTGLVQD AGLTEVPPGTITAVVIGPDE ERKIDKVTGNLPLLKLEHHH HHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 LEU 4 LYS 5 GLN 6 VAL 7 ILE 8 VAL 9 VAL 10 ARG 11 ASP 12 ASP 13 LEU 14 LYS 15 LEU 16 SER 17 ARG 18 GLY 19 LYS 20 LEU 21 ALA 22 VAL 23 GLN 24 VAL 25 ALA 26 HIS 27 ALA 28 ALA 29 ILE 30 ILE 31 GLY 32 TYR 33 LEU 34 LYS 35 SER 36 ASP 37 SER 38 SER 39 LEU 40 ARG 41 ARG 42 LYS 43 TRP 44 LEU 45 ASP 46 GLU 47 GLY 48 GLN 49 LYS 50 LYS 51 VAL 52 VAL 53 LEU 54 LYS 55 VAL 56 LYS 57 SER 58 LEU 59 GLU 60 GLU 61 LEU 62 LEU 63 GLY 64 ILE 65 LYS 66 HIS 67 LYS 68 ALA 69 GLU 70 SER 71 LEU 72 GLY 73 LEU 74 VAL 75 THR 76 GLY 77 LEU 78 VAL 79 GLN 80 ASP 81 ALA 82 GLY 83 LEU 84 THR 85 GLU 86 VAL 87 PRO 88 PRO 89 GLY 90 THR 91 ILE 92 THR 93 ALA 94 VAL 95 VAL 96 ILE 97 GLY 98 PRO 99 ASP 100 GLU 101 GLU 102 ARG 103 LYS 104 ILE 105 ASP 106 LYS 107 VAL 108 THR 109 GLY 110 ASN 111 LEU 112 PRO 113 LEU 114 LEU 115 LYS 116 LEU 117 GLU 118 HIS 119 HIS 120 HIS 121 HIS 122 HIS 123 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1RZW "The Solution Structure Of The Archaeglobus Fulgidis Protein Af2095. Northeast Structural Genomics Consortium Target Gr4" 100.00 123 100.00 100.00 1.91e-78 PDB 3ERJ "Crystal Structure Of The Peptidyl-Trna Hydrolase Af2095 From Archaeglobus Fulgidis. Northeast Structural Genomics Consortium Ta" 100.00 123 100.00 100.00 1.91e-78 GB AAB89160 "conserved hypothetical protein [Archaeoglobus fulgidus DSM 4304]" 93.50 115 100.00 100.00 8.83e-72 GB AIG99082 "peptidyl-tRNA hydrolase [Archaeoglobus fulgidus DSM 8774]" 93.50 115 100.00 100.00 8.83e-72 REF NP_070920 "peptidyl-tRNA hydrolase [Archaeoglobus fulgidus DSM 4304]" 93.50 115 100.00 100.00 8.83e-72 REF WP_010879586 "peptidyl-tRNA hydrolase [Archaeoglobus fulgidus]" 93.50 115 100.00 100.00 8.83e-72 SP O28185 "RecName: Full=Peptidyl-tRNA hydrolase; Short=PTH [Archaeoglobus fulgidus DSM 4304]" 93.50 115 100.00 100.00 8.83e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GR4 '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 $GR4 '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 _Isotopic_labeling $GR4 1.0 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 1.11.1 loop_ _Task 'automated assignment' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.3.5 loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Task 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_N15-edited_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'N15-edited NOESY' _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . 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 HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'N15-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _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 6.5 0.1 na temperature 313 0.5 K pressure 1 . atm 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 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_ _Experiment_label HNCA HNHA CBCACONH CBCANH 'N15-edited NOESY' HNCO stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'GR4 monomer' _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 . 2 THR CA C 61.70 0.1 1 2 . 2 THR HA H 4.15 0.01 1 3 . 2 THR C C 179.70 0.1 1 4 . 2 THR CB C 69.30 0.1 1 5 . 2 THR HB H 4.20 0.01 1 6 . 2 THR CG2 C 21.50 0.1 1 7 . 2 THR HG2 H 1.33 0.01 1 8 . 3 LEU H H 9.39 0.01 1 9 . 3 LEU N N 126.50 0.1 1 10 . 3 LEU CA C 54.20 0.1 1 11 . 3 LEU HA H 4.93 0.01 1 12 . 3 LEU C C 173.90 0.1 1 13 . 3 LEU CB C 44.70 0.1 1 14 . 3 LEU CG C 27.30 0.1 1 15 . 3 LEU CD1 C 27.10 0.1 2 16 . 3 LEU CD2 C 23.50 0.1 2 17 . 3 LEU HD1 H 0.88 0.01 2 18 . 3 LEU HD2 H 0.69 0.01 2 19 . 3 LEU HG H 1.83 0.01 1 20 . 3 LEU HB2 H 1.04 0.01 2 21 . 3 LEU HB3 H 1.94 0.01 2 22 . 4 LYS H H 8.95 0.01 1 23 . 4 LYS N N 117.10 0.1 1 24 . 4 LYS CA C 55.50 0.1 1 25 . 4 LYS HA H 4.91 0.01 1 26 . 4 LYS C C 178.70 0.1 1 27 . 4 LYS CB C 37.20 0.1 1 28 . 4 LYS CG C 24.10 0.1 1 29 . 4 LYS CD C 30.00 0.1 1 30 . 4 LYS CE C 41.10 0.1 1 31 . 4 LYS HB2 H 1.72 0.01 2 32 . 4 LYS HB3 H 1.56 0.01 2 33 . 4 LYS HG2 H 1.17 0.01 2 34 . 4 LYS HG3 H 1.06 0.01 2 35 . 4 LYS HD2 H 1.57 0.01 1 36 . 4 LYS HD3 H 1.57 0.01 1 37 . 4 LYS HE2 H 2.63 0.01 1 38 . 4 LYS HE3 H 2.63 0.01 1 39 . 5 GLN H H 8.42 0.01 1 40 . 5 GLN N N 123.10 0.1 1 41 . 5 GLN CA C 54.40 0.1 1 42 . 5 GLN HA H 4.68 0.01 1 43 . 5 GLN C C 176.40 0.1 1 44 . 5 GLN CB C 35.10 0.1 1 45 . 5 GLN CG C 35.50 0.1 1 46 . 5 GLN NE2 N 107.00 0.1 1 47 . 5 GLN HE21 H 7.36 0.01 2 48 . 5 GLN HE22 H 5.29 0.01 2 49 . 5 GLN HB2 H 1.82 0.01 2 50 . 5 GLN HB3 H 1.73 0.01 2 51 . 5 GLN HG2 H 1.58 0.01 1 52 . 5 GLN HG3 H 1.58 0.01 1 53 . 6 VAL H H 8.80 0.01 1 54 . 6 VAL N N 125.80 0.1 1 55 . 6 VAL CA C 60.60 0.1 1 56 . 6 VAL HA H 4.92 0.01 1 57 . 6 VAL C C 176.90 0.1 1 58 . 6 VAL CB C 34.70 0.1 1 59 . 6 VAL HB H 1.70 0.01 1 60 . 6 VAL CG1 C 21.50 0.1 2 61 . 6 VAL CG2 C 22.20 0.1 2 62 . 6 VAL HG1 H 0.73 0.01 2 63 . 6 VAL HG2 H 0.82 0.01 2 64 . 7 ILE H H 8.94 0.01 1 65 . 7 ILE N N 128.00 0.1 1 66 . 7 ILE CA C 60.90 0.1 1 67 . 7 ILE HA H 4.79 0.01 1 68 . 7 ILE C C 176.90 0.1 1 69 . 7 ILE CB C 40.70 0.1 1 70 . 7 ILE HB H 1.67 0.01 1 71 . 7 ILE CG2 C 20.90 0.1 1 72 . 7 ILE HG2 H 0.73 0.01 1 73 . 7 ILE CG1 C 30.30 0.1 1 74 . 7 ILE CD1 C 15.00 0.1 1 75 . 7 ILE HD1 H 0.83 0.01 1 76 . 7 ILE HG12 H 1.32 0.01 2 77 . 7 ILE HG13 H 1.13 0.01 2 78 . 8 VAL H H 9.16 0.01 1 79 . 8 VAL N N 127.50 0.1 1 80 . 8 VAL CA C 60.10 0.1 1 81 . 8 VAL HA H 4.68 0.01 1 82 . 8 VAL C C 175.40 0.1 1 83 . 8 VAL CB C 32.30 0.1 1 84 . 8 VAL HB H 1.92 0.01 1 85 . 8 VAL CG1 C 20.90 0.1 2 86 . 8 VAL CG2 C 23.80 0.1 2 87 . 8 VAL HG1 H 0.68 0.01 2 88 . 8 VAL HG2 H 0.76 0.01 2 89 . 9 VAL H H 8.79 0.01 1 90 . 9 VAL N N 119.70 0.1 1 91 . 9 VAL CA C 59.00 0.1 1 92 . 9 VAL HA H 4.94 0.01 1 93 . 9 VAL C C 175.30 0.1 1 94 . 9 VAL CB C 34.40 0.1 1 95 . 9 VAL HB H 2.10 0.01 1 96 . 9 VAL CG1 C 19.20 0.1 2 97 . 9 VAL CG2 C 21.20 0.1 2 98 . 9 VAL HG1 H 0.78 0.01 2 99 . 9 VAL HG2 H 0.83 0.01 2 100 . 10 ARG H H 7.68 0.01 1 101 . 10 ARG N N 119.50 0.1 1 102 . 10 ARG CA C 55.50 0.1 1 103 . 10 ARG HA H 4.36 0.01 1 104 . 10 ARG C C 174.70 0.1 1 105 . 10 ARG CB C 32.80 0.1 1 106 . 10 ARG CG C 26.40 0.1 1 107 . 10 ARG CD C 44.40 0.1 1 108 . 10 ARG HB2 H 1.62 0.01 1 109 . 10 ARG HB3 H 1.62 0.01 1 110 . 10 ARG HG2 H 1.74 0.01 1 111 . 10 ARG HG3 H 1.74 0.01 1 112 . 10 ARG HD2 H 3.26 0.01 1 113 . 10 ARG HD3 H 3.26 0.01 1 114 . 11 ASP H H 9.04 0.01 1 115 . 11 ASP N N 122.10 0.1 1 116 . 11 ASP CA C 54.30 0.1 1 117 . 11 ASP HA H 4.89 0.01 1 118 . 11 ASP C C 173.50 0.1 1 119 . 11 ASP CB C 43.40 0.1 1 120 . 11 ASP HB2 H 2.55 0.01 2 121 . 11 ASP HB3 H 2.48 0.01 2 122 . 12 ASP H H 8.88 0.01 1 123 . 12 ASP N N 115.40 0.1 1 124 . 12 ASP CA C 54.70 0.1 1 125 . 12 ASP HA H 4.40 0.01 1 126 . 12 ASP C C 174.20 0.1 1 127 . 12 ASP CB C 39.10 0.1 1 128 . 12 ASP HB2 H 2.81 0.01 1 129 . 12 ASP HB3 H 2.81 0.01 1 130 . 13 LEU H H 6.80 0.01 1 131 . 13 LEU N N 118.00 0.1 1 132 . 13 LEU CA C 54.20 0.1 1 133 . 13 LEU HA H 4.31 0.01 1 134 . 13 LEU CB C 43.00 0.1 1 135 . 13 LEU HD1 H 0.76 0.01 1 136 . 13 LEU HD2 H 0.76 0.01 1 137 . 13 LEU HG H 1.14 0.01 1 138 . 13 LEU HB2 H 1.31 0.01 2 139 . 13 LEU HB3 H 1.67 0.01 2 140 . 16 SER CA C 57.80 0.1 1 141 . 16 SER HA H 4.44 0.01 1 142 . 16 SER C C 175.80 0.1 1 143 . 16 SER CB C 64.30 0.1 1 144 . 16 SER HB2 H 3.22 0.01 2 145 . 16 SER HB3 H 3.13 0.01 2 146 . 17 ARG H H 8.83 0.01 1 147 . 17 ARG N N 120.50 0.1 1 148 . 17 ARG CA C 60.50 0.1 1 149 . 17 ARG HA H 3.91 0.01 1 150 . 17 ARG C C 171.90 0.1 1 151 . 17 ARG CB C 30.70 0.1 1 152 . 17 ARG CG C 27.40 0.1 1 153 . 17 ARG CD C 43.70 0.1 1 154 . 17 ARG HB2 H 1.84 0.01 1 155 . 17 ARG HB3 H 1.84 0.01 1 156 . 17 ARG HG2 H 1.61 0.01 1 157 . 17 ARG HG3 H 1.61 0.01 1 158 . 17 ARG HD2 H 3.23 0.01 1 159 . 17 ARG HD3 H 3.23 0.01 1 160 . 18 GLY H H 8.67 0.01 1 161 . 18 GLY N N 106.50 0.1 1 162 . 18 GLY CA C 47.00 0.1 1 163 . 18 GLY C C 175.10 0.1 1 164 . 18 GLY HA2 H 3.63 0.01 2 165 . 18 GLY HA3 H 4.03 0.01 2 166 . 19 LYS H H 7.37 0.01 1 167 . 19 LYS N N 120.80 0.1 1 168 . 19 LYS CA C 58.60 0.1 1 169 . 19 LYS HA H 4.10 0.01 1 170 . 19 LYS C C 170.70 0.1 1 171 . 19 LYS CB C 32.50 0.1 1 172 . 19 LYS CG C 25.80 0.1 1 173 . 19 LYS CD C 28.40 0.1 1 174 . 19 LYS CE C 42.40 0.1 1 175 . 19 LYS HB2 H 2.00 0.01 2 176 . 19 LYS HB3 H 1.81 0.01 2 177 . 19 LYS HG2 H 1.54 0.01 2 178 . 19 LYS HG3 H 1.48 0.01 2 179 . 19 LYS HD2 H 1.71 0.01 1 180 . 19 LYS HD3 H 1.71 0.01 1 181 . 19 LYS HE2 H 3.00 0.01 1 182 . 19 LYS HE3 H 3.00 0.01 1 183 . 20 LEU H H 8.81 0.01 1 184 . 20 LEU N N 121.50 0.1 1 185 . 20 LEU CA C 58.60 0.1 1 186 . 20 LEU HA H 3.86 0.01 1 187 . 20 LEU C C 172.00 0.1 1 188 . 20 LEU CB C 41.40 0.1 1 189 . 20 LEU CG C 27.10 0.1 1 190 . 20 LEU CD1 C 25.10 0.1 2 191 . 20 LEU CD2 C 24.10 0.1 2 192 . 20 LEU HD1 H 0.84 0.01 1 193 . 20 LEU HD2 H 0.84 0.01 1 194 . 20 LEU HG H 1.57 0.01 1 195 . 20 LEU HB2 H 1.84 0.01 2 196 . 20 LEU HB3 H 1.54 0.01 2 197 . 21 ALA H H 7.76 0.01 1 198 . 21 ALA N N 119.30 0.1 1 199 . 21 ALA CA C 55.50 0.1 1 200 . 21 ALA HA H 3.76 0.01 1 201 . 21 ALA C C 171.90 0.1 1 202 . 21 ALA CB C 17.50 0.1 1 203 . 21 ALA HB H 1.45 0.01 1 204 . 22 VAL H H 7.41 0.01 1 205 . 22 VAL N N 115.30 0.1 1 206 . 22 VAL CA C 67.50 0.1 1 207 . 22 VAL HA H 3.08 0.01 1 208 . 22 VAL C C 174.10 0.1 1 209 . 22 VAL CB C 31.20 0.1 1 210 . 22 VAL HB H 2.16 0.01 1 211 . 22 VAL CG1 C 22.40 0.1 2 212 . 22 VAL CG2 C 24.20 0.1 2 213 . 22 VAL HG1 H 0.57 0.01 2 214 . 22 VAL HG2 H 0.98 0.01 2 215 . 23 GLN H H 7.62 0.01 1 216 . 23 GLN N N 116.00 0.1 1 217 . 23 GLN CA C 58.10 0.1 1 218 . 23 GLN HA H 3.76 0.01 1 219 . 23 GLN C C 172.00 0.1 1 220 . 23 GLN CB C 27.60 0.1 1 221 . 23 GLN CG C 33.60 0.1 1 222 . 23 GLN NE2 N 106.40 0.1 1 223 . 23 GLN HE21 H 6.43 0.01 2 224 . 23 GLN HE22 H 5.51 0.01 2 225 . 23 GLN HB2 H 2.08 0.01 1 226 . 23 GLN HB3 H 2.08 0.01 1 227 . 23 GLN HG2 H 2.34 0.01 1 228 . 23 GLN HG3 H 2.34 0.01 1 229 . 24 VAL H H 7.80 0.01 1 230 . 24 VAL N N 117.60 0.1 1 231 . 24 VAL CA C 65.90 0.1 1 232 . 24 VAL HA H 3.38 0.01 1 233 . 24 VAL C C 173.70 0.1 1 234 . 24 VAL CB C 31.00 0.1 1 235 . 24 VAL HB H 2.16 0.01 1 236 . 24 VAL CG1 C 20.90 0.1 2 237 . 24 VAL CG2 C 22.80 0.1 2 238 . 24 VAL HG1 H 0.69 0.01 2 239 . 24 VAL HG2 H 0.85 0.01 2 240 . 25 ALA H H 7.97 0.01 1 241 . 25 ALA N N 122.60 0.1 1 242 . 25 ALA CA C 55.40 0.1 1 243 . 25 ALA HA H 3.96 0.01 1 244 . 25 ALA C C 171.40 0.1 1 245 . 25 ALA CB C 18.60 0.1 1 246 . 25 ALA HB H 1.27 0.01 1 247 . 26 HIS H H 8.68 0.01 1 248 . 26 HIS N N 116.30 0.1 1 249 . 26 HIS CA C 56.90 0.1 1 250 . 26 HIS HA H 4.35 0.01 1 251 . 26 HIS C C 171.80 0.1 1 252 . 26 HIS CB C 31.50 0.1 1 253 . 26 HIS CD2 C 116.70 0.1 1 254 . 26 HIS HD2 H 6.69 0.01 1 255 . 26 HIS HB2 H 3.40 0.01 2 256 . 26 HIS HB3 H 2.77 0.01 2 257 . 27 ALA H H 7.85 0.01 1 258 . 27 ALA N N 119.50 0.1 1 259 . 27 ALA CA C 54.70 0.1 1 260 . 27 ALA HA H 3.46 0.01 1 261 . 27 ALA C C 172.50 0.1 1 262 . 27 ALA CB C 19.90 0.1 1 263 . 27 ALA HB H 1.35 0.01 1 264 . 28 ALA H H 8.31 0.01 1 265 . 28 ALA N N 119.40 0.1 1 266 . 28 ALA CA C 54.60 0.1 1 267 . 28 ALA HA H 4.10 0.01 1 268 . 28 ALA C C 169.70 0.1 1 269 . 28 ALA CB C 19.40 0.1 1 270 . 28 ALA HB H 1.53 0.01 1 271 . 29 ILE H H 7.53 0.01 1 272 . 29 ILE N N 117.60 0.1 1 273 . 29 ILE CA C 63.80 0.1 1 274 . 29 ILE HA H 3.55 0.01 1 275 . 29 ILE C C 173.00 0.1 1 276 . 29 ILE CB C 36.10 0.1 1 277 . 29 ILE HB H 2.47 0.01 1 278 . 29 ILE CG2 C 16.60 0.1 1 279 . 29 ILE HG2 H 0.52 0.01 1 280 . 29 ILE CG1 C 28.40 0.1 1 281 . 29 ILE CD1 C 11.20 0.1 1 282 . 29 ILE HD1 H 0.83 0.01 1 283 . 29 ILE HG12 H 1.70 0.01 2 284 . 29 ILE HG13 H 1.39 0.01 2 285 . 30 ILE H H 7.94 0.01 1 286 . 30 ILE N N 119.40 0.1 1 287 . 30 ILE CA C 65.70 0.1 1 288 . 30 ILE HA H 3.54 0.01 1 289 . 30 ILE C C 172.20 0.1 1 290 . 30 ILE CB C 37.80 0.1 1 291 . 30 ILE HB H 1.76 0.01 1 292 . 30 ILE CG2 C 16.60 0.1 1 293 . 30 ILE HG2 H 0.69 0.01 1 294 . 30 ILE CG1 C 29.30 0.1 1 295 . 30 ILE CD1 C 13.00 0.1 1 296 . 30 ILE HD1 H 0.78 0.01 1 297 . 30 ILE HG12 H 1.50 0.01 2 298 . 30 ILE HG13 H 1.09 0.01 2 299 . 31 GLY H H 8.47 0.01 1 300 . 31 GLY N N 104.50 0.1 1 301 . 31 GLY CA C 47.30 0.1 1 302 . 31 GLY C C 174.70 0.1 1 303 . 31 GLY HA2 H 3.48 0.01 1 304 . 31 GLY HA3 H 3.48 0.01 1 305 . 32 TYR H H 7.98 0.01 1 306 . 32 TYR N N 122.60 0.1 1 307 . 32 TYR CA C 63.40 0.1 1 308 . 32 TYR HA H 3.50 0.01 1 309 . 32 TYR C C 172.90 0.1 1 310 . 32 TYR CB C 38.70 0.1 1 311 . 32 TYR CD1 C 132.60 0.1 1 312 . 32 TYR CD2 C 132.60 0.1 1 313 . 32 TYR HD1 H 7.05 0.01 1 314 . 32 TYR HD2 H 7.05 0.01 1 315 . 32 TYR CE1 C 118.10 0.1 1 316 . 32 TYR CE2 C 118.10 0.1 1 317 . 32 TYR HE1 H 6.86 0.01 1 318 . 32 TYR HE2 H 6.86 0.01 1 319 . 32 TYR HB2 H 3.37 0.01 2 320 . 32 TYR HB3 H 3.03 0.01 2 321 . 33 LEU H H 8.63 0.01 1 322 . 33 LEU N N 118.70 0.1 1 323 . 33 LEU CA C 57.50 0.1 1 324 . 33 LEU HA H 3.76 0.01 1 325 . 33 LEU C C 171.40 0.1 1 326 . 33 LEU CB C 42.20 0.1 1 327 . 33 LEU CG C 26.90 0.1 1 328 . 33 LEU CD1 C 26.40 0.1 2 329 . 33 LEU CD2 C 22.50 0.1 2 330 . 33 LEU HD1 H 0.80 0.01 2 331 . 33 LEU HD2 H 0.90 0.01 2 332 . 33 LEU HG H 1.89 0.01 1 333 . 33 LEU HB2 H 1.88 0.01 2 334 . 33 LEU HB3 H 1.46 0.01 2 335 . 34 LYS H H 7.39 0.01 1 336 . 34 LYS N N 115.10 0.1 1 337 . 34 LYS CA C 56.90 0.1 1 338 . 34 LYS HA H 4.14 0.01 1 339 . 34 LYS C C 174.00 0.1 1 340 . 34 LYS CB C 33.80 0.1 1 341 . 34 LYS CG C 25.10 0.1 1 342 . 34 LYS CD C 28.70 0.1 1 343 . 34 LYS CE C 42.10 0.1 1 344 . 34 LYS HB2 H 1.88 0.01 2 345 . 34 LYS HB3 H 1.49 0.01 2 346 . 34 LYS HG2 H 1.40 0.01 1 347 . 34 LYS HG3 H 1.40 0.01 1 348 . 34 LYS HD2 H 1.70 0.01 1 349 . 34 LYS HD3 H 1.70 0.01 1 350 . 34 LYS HE2 H 3.02 0.01 1 351 . 34 LYS HE3 H 3.02 0.01 1 352 . 35 SER H H 7.08 0.01 1 353 . 35 SER N N 114.80 0.1 1 354 . 35 SER CA C 59.90 0.1 1 355 . 35 SER HA H 4.35 0.01 1 356 . 35 SER C C 178.10 0.1 1 357 . 35 SER CB C 64.80 0.1 1 358 . 35 SER HG H 5.19 0.01 1 359 . 35 SER HB2 H 3.73 0.01 2 360 . 35 SER HB3 H 3.54 0.01 2 361 . 36 ASP H H 9.01 0.01 1 362 . 36 ASP N N 122.90 0.1 1 363 . 36 ASP CA C 54.90 0.1 1 364 . 36 ASP HA H 4.35 0.01 1 365 . 36 ASP C C 173.30 0.1 1 366 . 36 ASP CB C 43.40 0.1 1 367 . 36 ASP HB2 H 2.80 0.01 2 368 . 36 ASP HB3 H 2.58 0.01 2 369 . 37 SER H H 8.59 0.01 1 370 . 37 SER N N 119.90 0.1 1 371 . 37 SER CA C 61.80 0.1 1 372 . 37 SER HA H 3.85 0.01 1 373 . 37 SER C C 173.80 0.1 1 374 . 37 SER CB C 62.80 0.1 1 375 . 37 SER HB2 H 3.96 0.01 1 376 . 37 SER HB3 H 3.96 0.01 1 377 . 38 SER H H 8.32 0.01 1 378 . 38 SER N N 118.60 0.1 1 379 . 38 SER CA C 61.40 0.1 1 380 . 38 SER HA H 4.36 0.01 1 381 . 38 SER C C 173.60 0.1 1 382 . 38 SER CB C 62.40 0.1 1 383 . 38 SER HB2 H 4.01 0.01 2 384 . 38 SER HB3 H 3.93 0.01 2 385 . 39 LEU H H 8.20 0.01 1 386 . 39 LEU N N 125.60 0.1 1 387 . 39 LEU CA C 58.60 0.1 1 388 . 39 LEU HA H 4.09 0.01 1 389 . 39 LEU C C 170.90 0.1 1 390 . 39 LEU CB C 42.90 0.1 1 391 . 39 LEU CG C 27.90 0.1 1 392 . 39 LEU CD1 C 25.40 0.1 2 393 . 39 LEU CD2 C 25.70 0.1 2 394 . 39 LEU HD1 H 0.82 0.01 2 395 . 39 LEU HD2 H 0.98 0.01 2 396 . 39 LEU HG H 1.65 0.01 1 397 . 39 LEU HB2 H 1.81 0.01 2 398 . 39 LEU HB3 H 1.52 0.01 2 399 . 40 ARG H H 8.56 0.01 1 400 . 40 ARG N N 116.20 0.1 1 401 . 40 ARG CA C 59.10 0.1 1 402 . 40 ARG HA H 4.15 0.01 1 403 . 40 ARG C C 173.40 0.1 1 404 . 40 ARG CB C 28.50 0.1 1 405 . 40 ARG CG C 25.40 0.1 1 406 . 40 ARG CD C 43.40 0.1 1 407 . 40 ARG HB2 H 2.00 0.01 2 408 . 40 ARG HB3 H 1.37 0.01 2 409 . 40 ARG HG2 H 1.69 0.01 1 410 . 40 ARG HG3 H 1.69 0.01 1 411 . 40 ARG HD2 H 3.00 0.01 1 412 . 40 ARG HD3 H 3.00 0.01 1 413 . 41 ARG H H 7.25 0.01 1 414 . 41 ARG N N 121.80 0.1 1 415 . 41 ARG CA C 59.10 0.1 1 416 . 41 ARG HA H 4.34 0.01 1 417 . 41 ARG C C 172.40 0.1 1 418 . 41 ARG CB C 30.20 0.1 1 419 . 41 ARG CG C 26.70 0.1 1 420 . 41 ARG CD C 43.00 0.1 1 421 . 41 ARG HB2 H 2.08 0.01 1 422 . 41 ARG HB3 H 2.08 0.01 1 423 . 41 ARG HG2 H 1.84 0.01 2 424 . 41 ARG HG3 H 1.79 0.01 2 425 . 41 ARG HD2 H 3.32 0.01 1 426 . 41 ARG HD3 H 3.32 0.01 1 427 . 42 LYS H H 7.64 0.01 1 428 . 42 LYS N N 121.10 0.1 1 429 . 42 LYS CA C 59.40 0.1 1 430 . 42 LYS HA H 4.15 0.01 1 431 . 42 LYS C C 172.00 0.1 1 432 . 42 LYS CB C 32.00 0.1 1 433 . 42 LYS CG C 24.80 0.1 1 434 . 42 LYS CD C 29.00 0.1 1 435 . 42 LYS CE C 42.10 0.1 1 436 . 42 LYS HB2 H 1.96 0.01 1 437 . 42 LYS HB3 H 1.96 0.01 1 438 . 42 LYS HG2 H 1.51 0.01 1 439 . 42 LYS HG3 H 1.51 0.01 1 440 . 42 LYS HD2 H 1.72 0.01 1 441 . 42 LYS HD3 H 1.72 0.01 1 442 . 42 LYS HE2 H 3.00 0.01 1 443 . 42 LYS HE3 H 3.00 0.01 1 444 . 43 TRP H H 8.44 0.01 1 445 . 43 TRP N N 118.60 0.1 1 446 . 43 TRP CA C 60.80 0.1 1 447 . 43 TRP HA H 4.19 0.01 1 448 . 43 TRP C C 171.00 0.1 1 449 . 43 TRP CB C 27.60 0.1 1 450 . 43 TRP CD1 C 126.70 0.1 1 451 . 43 TRP HD1 H 6.99 0.01 1 452 . 43 TRP NE1 N 132.60 0.1 1 453 . 43 TRP HE1 H 10.80 0.01 1 454 . 43 TRP CZ2 C 114.90 0.1 1 455 . 43 TRP HZ2 H 7.08 0.01 1 456 . 43 TRP CZ3 C 120.60 0.1 1 457 . 43 TRP HZ3 H 7.90 0.01 1 458 . 43 TRP CH2 C 122.50 0.1 1 459 . 43 TRP HH2 H 7.14 0.01 1 460 . 43 TRP HB2 H 3.85 0.01 2 461 . 43 TRP HB3 H 2.93 0.01 2 462 . 44 LEU H H 8.16 0.01 1 463 . 44 LEU N N 121.20 0.1 1 464 . 44 LEU CA C 58.90 0.1 1 465 . 44 LEU HA H 3.44 0.01 1 466 . 44 LEU C C 170.00 0.1 1 467 . 44 LEU CB C 41.90 0.1 1 468 . 44 LEU CG C 27.00 0.1 1 469 . 44 LEU CD1 C 23.50 0.1 2 470 . 44 LEU CD2 C 26.40 0.1 2 471 . 44 LEU HD1 H 0.58 0.01 2 472 . 44 LEU HD2 H 0.98 0.01 2 473 . 44 LEU HG H 2.06 0.01 1 474 . 44 LEU HB2 H 2.14 0.01 2 475 . 44 LEU HB3 H 1.57 0.01 2 476 . 45 ASP H H 8.41 0.01 1 477 . 45 ASP N N 121.80 0.1 1 478 . 45 ASP CA C 57.30 0.1 1 479 . 45 ASP HA H 4.35 0.01 1 480 . 45 ASP C C 172.50 0.1 1 481 . 45 ASP CB C 40.20 0.1 1 482 . 45 ASP HB2 H 2.97 0.01 2 483 . 45 ASP HB3 H 2.77 0.01 2 484 . 46 GLU H H 7.62 0.01 1 485 . 46 GLU N N 116.80 0.1 1 486 . 46 GLU CA C 56.10 0.1 1 487 . 46 GLU HA H 4.32 0.01 1 488 . 46 GLU C C 174.10 0.1 1 489 . 46 GLU CB C 30.40 0.1 1 490 . 46 GLU CG C 35.50 0.1 1 491 . 46 GLU HB2 H 2.44 0.01 2 492 . 46 GLU HB3 H 2.11 0.01 2 493 . 46 GLU HG2 H 2.74 0.01 2 494 . 46 GLU HG3 H 2.41 0.01 2 495 . 47 GLY H H 7.59 0.01 1 496 . 47 GLY N N 106.70 0.1 1 497 . 47 GLY CA C 45.00 0.1 1 498 . 47 GLY C C 176.60 0.1 1 499 . 47 GLY HA2 H 3.53 0.01 2 500 . 47 GLY HA3 H 4.21 0.01 2 501 . 48 GLN H H 8.30 0.01 1 502 . 48 GLN N N 119.70 0.1 1 503 . 48 GLN CA C 52.40 0.1 1 504 . 48 GLN C C 176.10 0.1 1 505 . 48 GLN CB C 28.80 0.1 1 506 . 48 GLN CG C 31.00 0.1 1 507 . 48 GLN HG2 H 1.03 0.01 1 508 . 48 GLN HG3 H 1.03 0.01 1 509 . 49 LYS H H 8.38 0.01 1 510 . 49 LYS N N 118.00 0.1 1 511 . 49 LYS CA C 58.80 0.1 1 512 . 49 LYS HA H 4.09 0.01 1 513 . 49 LYS C C 171.70 0.1 1 514 . 49 LYS CB C 33.00 0.1 1 515 . 49 LYS CG C 25.40 0.1 1 516 . 49 LYS CD C 29.30 0.1 1 517 . 49 LYS CE C 42.10 0.1 1 518 . 49 LYS HB2 H 2.00 0.01 1 519 . 49 LYS HB3 H 2.00 0.01 1 520 . 49 LYS HG2 H -0.34 0.01 2 521 . 49 LYS HG3 H 0.20 0.01 2 522 . 49 LYS HD2 H 1.73 0.01 1 523 . 49 LYS HD3 H 1.73 0.01 1 524 . 49 LYS HE2 H 2.39 0.01 1 525 . 49 LYS HE3 H 2.39 0.01 1 526 . 50 LYS H H 9.05 0.01 1 527 . 50 LYS N N 125.10 0.1 1 528 . 50 LYS CA C 54.70 0.1 1 529 . 50 LYS HA H 6.01 0.01 1 530 . 50 LYS C C 175.60 0.1 1 531 . 50 LYS CB C 39.50 0.1 1 532 . 50 LYS CG C 23.80 0.1 1 533 . 50 LYS CD C 30.60 0.1 1 534 . 50 LYS CE C 41.40 0.1 1 535 . 50 LYS HB2 H 1.52 0.01 2 536 . 50 LYS HB3 H 1.73 0.01 2 537 . 50 LYS HG2 H 1.24 0.01 1 538 . 50 LYS HG3 H 1.24 0.01 1 539 . 50 LYS HD2 H 1.57 0.01 1 540 . 50 LYS HD3 H 1.57 0.01 1 541 . 50 LYS HE2 H 2.63 0.01 1 542 . 50 LYS HE3 H 2.63 0.01 1 543 . 51 VAL H H 8.25 0.01 1 544 . 51 VAL N N 119.00 0.1 1 545 . 51 VAL CA C 61.10 0.1 1 546 . 51 VAL HA H 4.29 0.01 1 547 . 51 VAL C C 177.00 0.1 1 548 . 51 VAL CB C 36.10 0.1 1 549 . 51 VAL HB H 1.92 0.01 1 550 . 51 VAL CG1 C 20.90 0.1 1 551 . 51 VAL CG2 C 20.90 0.1 1 552 . 51 VAL HG1 H 0.95 0.01 1 553 . 51 VAL HG2 H 0.95 0.01 1 554 . 52 VAL H H 8.13 0.01 1 555 . 52 VAL N N 125.60 0.1 1 556 . 52 VAL CA C 60.80 0.1 1 557 . 52 VAL HA H 5.33 0.01 1 558 . 52 VAL C C 175.60 0.1 1 559 . 52 VAL CB C 32.90 0.1 1 560 . 52 VAL HB H 1.90 0.01 1 561 . 52 VAL CG1 C 22.50 0.1 1 562 . 52 VAL CG2 C 22.50 0.1 1 563 . 52 VAL HG1 H 0.85 0.01 1 564 . 52 VAL HG2 H 0.85 0.01 1 565 . 53 LEU H H 8.99 0.01 1 566 . 53 LEU N N 128.60 0.1 1 567 . 53 LEU CA C 53.00 0.1 1 568 . 53 LEU HA H 4.95 0.01 1 569 . 53 LEU C C 175.40 0.1 1 570 . 53 LEU CB C 45.70 0.1 1 571 . 53 LEU CG C 27.40 0.1 1 572 . 53 LEU CD1 C 26.40 0.1 2 573 . 53 LEU CD2 C 23.10 0.1 2 574 . 53 LEU HD1 H 0.83 0.01 2 575 . 53 LEU HD2 H 0.75 0.01 2 576 . 53 LEU HG H 1.48 0.01 1 577 . 53 LEU HB2 H 1.59 0.01 2 578 . 53 LEU HB3 H 1.37 0.01 2 579 . 54 LYS H H 8.22 0.01 1 580 . 54 LYS N N 117.40 0.1 1 581 . 54 LYS CA C 54.50 0.1 1 582 . 54 LYS HA H 5.51 0.01 1 583 . 54 LYS C C 174.90 0.1 1 584 . 54 LYS CB C 36.30 0.1 1 585 . 54 LYS CG C 23.80 0.1 1 586 . 54 LYS CD C 29.70 0.1 1 587 . 54 LYS CE C 41.70 0.1 1 588 . 54 LYS HB2 H 1.59 0.01 1 589 . 54 LYS HB3 H 1.59 0.01 1 590 . 54 LYS HG2 H 1.24 0.01 1 591 . 54 LYS HG3 H 1.24 0.01 1 592 . 54 LYS HD2 H 1.57 0.01 1 593 . 54 LYS HD3 H 1.57 0.01 1 594 . 54 LYS HE2 H 2.85 0.01 2 595 . 54 LYS HE3 H 2.96 0.01 2 596 . 55 VAL H H 8.12 0.01 1 597 . 55 VAL N N 111.70 0.1 1 598 . 55 VAL CA C 58.90 0.1 1 599 . 55 VAL HA H 4.79 0.01 1 600 . 55 VAL C C 174.20 0.1 1 601 . 55 VAL CB C 34.90 0.1 1 602 . 55 VAL HB H 2.43 0.01 1 603 . 55 VAL CG1 C 18.90 0.1 2 604 . 55 VAL CG2 C 22.50 0.1 2 605 . 55 VAL HG1 H 0.68 0.01 2 606 . 55 VAL HG2 H 0.80 0.01 2 607 . 56 LYS H H 8.50 0.01 1 608 . 56 LYS N N 117.80 0.1 1 609 . 56 LYS CA C 57.80 0.1 1 610 . 56 LYS HA H 4.35 0.01 1 611 . 56 LYS C C 174.90 0.1 1 612 . 56 LYS CB C 33.60 0.1 1 613 . 56 LYS CG C 24.40 0.1 1 614 . 56 LYS CD C 29.00 0.1 1 615 . 56 LYS CE C 41.70 0.1 1 616 . 56 LYS HB2 H 1.90 0.01 1 617 . 56 LYS HB3 H 1.90 0.01 1 618 . 56 LYS HG2 H 1.50 0.01 1 619 . 56 LYS HG3 H 1.50 0.01 1 620 . 56 LYS HD2 H 1.70 0.01 1 621 . 56 LYS HD3 H 1.70 0.01 1 622 . 56 LYS HE2 H 3.00 0.01 1 623 . 56 LYS HE3 H 3.00 0.01 1 624 . 57 SER H H 7.14 0.01 1 625 . 57 SER N N 107.60 0.1 1 626 . 57 SER CA C 56.70 0.1 1 627 . 57 SER HA H 4.84 0.01 1 628 . 57 SER C C 176.30 0.1 1 629 . 57 SER CB C 67.00 0.1 1 630 . 57 SER HB2 H 4.25 0.01 2 631 . 57 SER HB3 H 3.92 0.01 2 632 . 58 LEU H H 8.98 0.01 1 633 . 58 LEU N N 122.30 0.1 1 634 . 58 LEU CA C 57.70 0.1 1 635 . 58 LEU HA H 3.96 0.01 1 636 . 58 LEU C C 172.60 0.1 1 637 . 58 LEU CB C 41.30 0.1 1 638 . 58 LEU CG C 26.70 0.1 1 639 . 58 LEU CD1 C 25.40 0.1 2 640 . 58 LEU CD2 C 23.10 0.1 2 641 . 58 LEU HD1 H 0.99 0.01 2 642 . 58 LEU HD2 H 0.84 0.01 2 643 . 58 LEU HG H 1.54 0.01 1 644 . 58 LEU HB2 H 1.87 0.01 2 645 . 58 LEU HB3 H 1.43 0.01 2 646 . 59 GLU H H 8.77 0.01 1 647 . 59 GLU N N 118.30 0.1 1 648 . 59 GLU CA C 60.50 0.1 1 649 . 59 GLU HA H 3.87 0.01 1 650 . 59 GLU C C 170.30 0.1 1 651 . 59 GLU CB C 28.70 0.1 1 652 . 59 GLU CG C 36.20 0.1 1 653 . 59 GLU HB2 H 2.08 0.01 2 654 . 59 GLU HB3 H 1.92 0.01 2 655 . 59 GLU HG2 H 2.37 0.01 2 656 . 59 GLU HG3 H 2.27 0.01 2 657 . 60 GLU H H 7.91 0.01 1 658 . 60 GLU N N 119.50 0.1 1 659 . 60 GLU CA C 59.40 0.1 1 660 . 60 GLU HA H 4.06 0.01 1 661 . 60 GLU C C 171.40 0.1 1 662 . 60 GLU CB C 30.60 0.1 1 663 . 60 GLU CG C 36.80 0.1 1 664 . 60 GLU HB2 H 2.00 0.01 1 665 . 60 GLU HB3 H 2.00 0.01 1 666 . 60 GLU HG2 H 2.34 0.01 2 667 . 60 GLU HG3 H 2.27 0.01 2 668 . 61 LEU H H 7.62 0.01 1 669 . 61 LEU N N 121.40 0.1 1 670 . 61 LEU CA C 59.00 0.1 1 671 . 61 LEU HA H 3.74 0.01 1 672 . 61 LEU C C 172.00 0.1 1 673 . 61 LEU CB C 42.40 0.1 1 674 . 61 LEU CG C 26.50 0.1 1 675 . 61 LEU CD1 C 25.80 0.1 2 676 . 61 LEU CD2 C 26.40 0.1 2 677 . 61 LEU HD1 H 0.66 0.01 2 678 . 61 LEU HD2 H 0.59 0.01 2 679 . 61 LEU HG H 1.44 0.01 1 680 . 61 LEU HB2 H 2.09 0.01 2 681 . 61 LEU HB3 H 1.54 0.01 2 682 . 62 LEU H H 8.63 0.01 1 683 . 62 LEU N N 117.10 0.1 1 684 . 62 LEU CA C 57.10 0.1 1 685 . 62 LEU HA H 3.91 0.01 1 686 . 62 LEU C C 170.40 0.1 1 687 . 62 LEU CB C 40.60 0.1 1 688 . 62 LEU CG C 26.40 0.1 1 689 . 62 LEU CD1 C 25.10 0.1 2 690 . 62 LEU CD2 C 21.20 0.1 2 691 . 62 LEU HD1 H 0.85 0.01 2 692 . 62 LEU HD2 H 0.71 0.01 2 693 . 62 LEU HG H 1.76 0.01 1 694 . 62 LEU HB2 H 1.82 0.01 2 695 . 62 LEU HB3 H 1.29 0.01 2 696 . 63 GLY H H 8.14 0.01 1 697 . 63 GLY N N 109.20 0.1 1 698 . 63 GLY CA C 47.40 0.1 1 699 . 63 GLY C C 173.50 0.1 1 700 . 63 GLY HA2 H 3.95 0.01 1 701 . 63 GLY HA3 H 3.95 0.01 1 702 . 64 ILE H H 7.77 0.01 1 703 . 64 ILE N N 123.60 0.1 1 704 . 64 ILE CA C 63.50 0.1 1 705 . 64 ILE HA H 3.76 0.01 1 706 . 64 ILE C C 173.20 0.1 1 707 . 64 ILE CB C 36.60 0.1 1 708 . 64 ILE HB H 2.09 0.01 1 709 . 64 ILE CG2 C 17.60 0.1 1 710 . 64 ILE HG2 H 0.73 0.01 1 711 . 64 ILE CG1 C 28.70 0.1 1 712 . 64 ILE CD1 C 13.10 0.1 1 713 . 64 ILE HD1 H 0.78 0.01 1 714 . 64 ILE HG12 H 1.51 0.01 2 715 . 64 ILE HG13 H 1.39 0.01 2 716 . 65 LYS H H 7.75 0.01 1 717 . 65 LYS N N 120.70 0.1 1 718 . 65 LYS CA C 60.50 0.1 1 719 . 65 LYS HA H 3.69 0.01 1 720 . 65 LYS C C 172.70 0.1 1 721 . 65 LYS CB C 33.40 0.1 1 722 . 65 LYS CG C 24.80 0.1 1 723 . 65 LYS CD C 30.00 0.1 1 724 . 65 LYS CE C 41.70 0.1 1 725 . 65 LYS HB2 H 2.00 0.01 2 726 . 65 LYS HB3 H 1.71 0.01 2 727 . 65 LYS HG2 H 1.22 0.01 1 728 . 65 LYS HG3 H 1.22 0.01 1 729 . 65 LYS HD2 H 1.57 0.01 1 730 . 65 LYS HD3 H 1.57 0.01 1 731 . 65 LYS HE2 H 2.90 0.01 1 732 . 65 LYS HE3 H 2.90 0.01 1 733 . 66 HIS H H 8.33 0.01 1 734 . 66 HIS N N 115.30 0.1 1 735 . 66 HIS CA C 58.30 0.1 1 736 . 66 HIS HA H 4.54 0.01 1 737 . 66 HIS C C 172.70 0.1 1 738 . 66 HIS CB C 28.30 0.1 1 739 . 66 HIS HB2 H 3.36 0.01 1 740 . 66 HIS HB3 H 3.36 0.01 1 741 . 67 LYS H H 8.26 0.01 1 742 . 67 LYS N N 121.60 0.1 1 743 . 67 LYS CA C 59.40 0.1 1 744 . 67 LYS HA H 4.03 0.01 1 745 . 67 LYS C C 171.10 0.1 1 746 . 67 LYS CB C 32.40 0.1 1 747 . 67 LYS CG C 25.10 0.1 1 748 . 67 LYS CD C 29.00 0.1 1 749 . 67 LYS CE C 42.10 0.1 1 750 . 67 LYS HB2 H 1.92 0.01 1 751 . 67 LYS HB3 H 1.92 0.01 1 752 . 67 LYS HG2 H 1.46 0.01 1 753 . 67 LYS HG3 H 1.46 0.01 1 754 . 67 LYS HD2 H 1.74 0.01 1 755 . 67 LYS HD3 H 1.74 0.01 1 756 . 67 LYS HE2 H 2.95 0.01 1 757 . 67 LYS HE3 H 2.95 0.01 1 758 . 68 ALA H H 8.43 0.01 1 759 . 68 ALA N N 120.80 0.1 1 760 . 68 ALA CA C 55.50 0.1 1 761 . 68 ALA HA H 3.96 0.01 1 762 . 68 ALA C C 170.90 0.1 1 763 . 68 ALA CB C 18.30 0.1 1 764 . 68 ALA HB H 1.37 0.01 1 765 . 69 GLU H H 8.32 0.01 1 766 . 69 GLU N N 118.60 0.1 1 767 . 69 GLU CA C 59.40 0.1 1 768 . 69 GLU HA H 4.15 0.01 1 769 . 69 GLU C C 169.30 0.1 1 770 . 69 GLU CB C 28.90 0.1 1 771 . 69 GLU CG C 36.50 0.1 1 772 . 69 GLU HB2 H 2.25 0.01 2 773 . 69 GLU HB3 H 2.05 0.01 2 774 . 69 GLU HG2 H 2.55 0.01 2 775 . 69 GLU HG3 H 2.44 0.01 2 776 . 70 SER H H 8.09 0.01 1 777 . 70 SER N N 117.60 0.1 1 778 . 70 SER CA C 61.50 0.1 1 779 . 70 SER HA H 4.28 0.01 1 780 . 70 SER C C 175.40 0.1 1 781 . 70 SER CB C 62.80 0.1 1 782 . 70 SER HB2 H 4.01 0.01 2 783 . 70 SER HB3 H 3.92 0.01 2 784 . 71 LEU H H 7.18 0.01 1 785 . 71 LEU N N 120.90 0.1 1 786 . 71 LEU CA C 54.60 0.1 1 787 . 71 LEU HA H 4.43 0.01 1 788 . 71 LEU C C 173.40 0.1 1 789 . 71 LEU CB C 42.90 0.1 1 790 . 71 LEU CG C 27.10 0.1 1 791 . 71 LEU CD1 C 23.10 0.1 2 792 . 71 LEU CD2 C 25.80 0.1 2 793 . 71 LEU HD1 H 0.79 0.01 1 794 . 71 LEU HD2 H 0.79 0.01 1 795 . 71 LEU HG H 1.70 0.01 1 796 . 71 LEU HB2 H 1.66 0.01 2 797 . 72 GLY H H 7.86 0.01 1 798 . 72 GLY N N 107.40 0.1 1 799 . 72 GLY CA C 45.80 0.1 1 800 . 72 GLY C C 175.80 0.1 1 801 . 72 GLY HA2 H 4.08 0.01 2 802 . 72 GLY HA3 H 3.76 0.01 2 803 . 73 LEU H H 7.43 0.01 1 804 . 73 LEU N N 119.90 0.1 1 805 . 73 LEU CA C 53.80 0.1 1 806 . 73 LEU HA H 4.25 0.01 1 807 . 73 LEU C C 174.00 0.1 1 808 . 73 LEU CB C 42.80 0.1 1 809 . 73 LEU CG C 27.30 0.1 1 810 . 73 LEU CD1 C 26.40 0.1 2 811 . 73 LEU CD2 C 24.10 0.1 2 812 . 73 LEU HD1 H 0.76 0.01 2 813 . 73 LEU HD2 H 0.84 0.01 2 814 . 73 LEU HG H 1.48 0.01 1 815 . 73 LEU HB2 H 1.43 0.01 2 816 . 73 LEU HB3 H 1.13 0.01 2 817 . 74 VAL H H 9.06 0.01 1 818 . 74 VAL N N 123.80 0.1 1 819 . 74 VAL CA C 64.10 0.1 1 820 . 74 VAL HA H 3.75 0.01 1 821 . 74 VAL C C 174.80 0.1 1 822 . 74 VAL CB C 32.00 0.1 1 823 . 74 VAL HB H 1.67 0.01 1 824 . 74 VAL CG1 C 21.50 0.1 2 825 . 74 VAL CG2 C 22.80 0.1 2 826 . 74 VAL HG1 H 1.00 0.01 2 827 . 74 VAL HG2 H 0.72 0.01 2 828 . 75 THR H H 7.78 0.01 1 829 . 75 THR N N 116.60 0.1 1 830 . 75 THR CA C 58.80 0.1 1 831 . 75 THR HA H 5.70 0.01 1 832 . 75 THR C C 176.40 0.1 1 833 . 75 THR CB C 73.40 0.1 1 834 . 75 THR HB H 3.96 0.01 1 835 . 75 THR CG2 C 22.20 0.1 1 836 . 75 THR HG2 H 1.20 0.01 1 837 . 76 GLY H H 8.02 0.01 1 838 . 76 GLY N N 105.20 0.1 1 839 . 76 GLY CA C 44.60 0.1 1 840 . 76 GLY C C 179.30 0.1 1 841 . 76 GLY HA2 H 4.41 0.01 2 842 . 76 GLY HA3 H 3.30 0.01 2 843 . 77 LEU H H 8.47 0.01 1 844 . 77 LEU N N 121.70 0.1 1 845 . 77 LEU CA C 54.00 0.1 1 846 . 77 LEU HA H 4.98 0.01 1 847 . 77 LEU C C 173.50 0.1 1 848 . 77 LEU CB C 45.10 0.1 1 849 . 77 LEU CG C 27.40 0.1 1 850 . 77 LEU CD1 C 24.80 0.1 2 851 . 77 LEU CD2 C 26.40 0.1 2 852 . 77 LEU HD1 H 0.80 0.01 1 853 . 77 LEU HD2 H 0.80 0.01 1 854 . 77 LEU HG H 1.71 0.01 1 855 . 77 LEU HB2 H 1.95 0.01 2 856 . 77 LEU HB3 H 1.40 0.01 2 857 . 78 VAL H H 8.15 0.01 1 858 . 78 VAL N N 121.20 0.1 1 859 . 78 VAL CA C 62.50 0.1 1 860 . 78 VAL HA H 3.96 0.01 1 861 . 78 VAL C C 176.30 0.1 1 862 . 78 VAL CB C 33.00 0.1 1 863 . 78 VAL HB H 2.05 0.01 1 864 . 78 VAL CG1 C 21.20 0.1 2 865 . 78 VAL CG2 C 22.50 0.1 2 866 . 78 VAL HG1 H 0.71 0.01 2 867 . 78 VAL HG2 H 0.90 0.01 2 868 . 79 GLN H H 7.83 0.01 1 869 . 79 GLN N N 124.80 0.1 1 870 . 79 GLN CA C 54.50 0.1 1 871 . 79 GLN HA H 4.68 0.01 1 872 . 79 GLN C C 176.10 0.1 1 873 . 79 GLN CB C 32.50 0.1 1 874 . 79 GLN CG C 34.20 0.1 1 875 . 79 GLN NE2 N 111.60 0.1 1 876 . 79 GLN HE21 H 6.73 0.01 2 877 . 79 GLN HE22 H 7.31 0.01 2 878 . 79 GLN HB2 H 1.82 0.01 2 879 . 79 GLN HB3 H 1.73 0.01 2 880 . 79 GLN HG2 H 2.09 0.01 2 881 . 79 GLN HG3 H 1.91 0.01 2 882 . 80 ASP H H 9.19 0.01 1 883 . 80 ASP N N 123.50 0.1 1 884 . 80 ASP CA C 53.40 0.1 1 885 . 80 ASP HA H 4.74 0.01 1 886 . 80 ASP C C 174.20 0.1 1 887 . 80 ASP CB C 43.30 0.1 1 888 . 80 ASP HB2 H 2.88 0.01 2 889 . 80 ASP HB3 H 2.74 0.01 2 890 . 81 ALA H H 8.69 0.01 1 891 . 81 ALA N N 128.60 0.1 1 892 . 81 ALA CA C 53.70 0.1 1 893 . 81 ALA HA H 4.25 0.01 1 894 . 81 ALA C C 171.80 0.1 1 895 . 81 ALA CB C 18.60 0.1 1 896 . 81 ALA HB H 1.43 0.01 1 897 . 82 GLY H H 8.79 0.01 1 898 . 82 GLY N N 105.40 0.1 1 899 . 82 GLY CA C 45.70 0.1 1 900 . 82 GLY C C 176.70 0.1 1 901 . 82 GLY HA2 H 4.14 0.01 2 902 . 82 GLY HA3 H 3.71 0.01 2 903 . 87 PRO CA C 57.80 0.1 1 904 . 87 PRO HA H 4.85 0.01 1 905 . 87 PRO CB C 32.30 0.1 1 906 . 87 PRO CG C 27.80 0.1 1 907 . 87 PRO CD C 50.60 0.1 1 908 . 87 PRO HB2 H 2.29 0.01 1 909 . 87 PRO HB3 H 2.29 0.01 1 910 . 87 PRO HG2 H 1.99 0.01 1 911 . 87 PRO HG3 H 1.99 0.01 1 912 . 87 PRO HD2 H 3.56 0.01 2 913 . 87 PRO HD3 H 3.84 0.01 2 914 . 88 PRO CA C 64.00 0.1 1 915 . 88 PRO HA H 4.28 0.01 1 916 . 88 PRO C C 172.90 0.1 1 917 . 88 PRO CB C 31.70 0.1 1 918 . 88 PRO CG C 27.40 0.1 1 919 . 88 PRO CD C 50.90 0.1 1 920 . 88 PRO HB2 H 2.33 0.01 2 921 . 88 PRO HB3 H 1.88 0.01 2 922 . 88 PRO HG2 H 2.10 0.01 1 923 . 88 PRO HG3 H 2.10 0.01 1 924 . 88 PRO HD2 H 3.62 0.01 2 925 . 88 PRO HD3 H 3.96 0.01 2 926 . 89 GLY H H 8.89 0.01 1 927 . 89 GLY N N 112.10 0.1 1 928 . 89 GLY CA C 45.00 0.1 1 929 . 89 GLY C C 175.70 0.1 1 930 . 89 GLY HA2 H 3.50 0.01 2 931 . 89 GLY HA3 H 4.10 0.01 2 932 . 90 THR H H 7.40 0.01 1 933 . 90 THR N N 118.00 0.1 1 934 . 90 THR CA C 64.90 0.1 1 935 . 90 THR HA H 3.98 0.01 1 936 . 90 THR C C 176.90 0.1 1 937 . 90 THR CB C 69.60 0.1 1 938 . 90 THR HB H 3.82 0.01 1 939 . 90 THR CG2 C 21.80 0.1 1 940 . 90 THR HG2 H 1.02 0.01 1 941 . 91 ILE H H 8.59 0.01 1 942 . 91 ILE N N 129.50 0.1 1 943 . 91 ILE CA C 60.60 0.1 1 944 . 91 ILE HA H 4.57 0.01 1 945 . 91 ILE C C 174.20 0.1 1 946 . 91 ILE CB C 38.60 0.1 1 947 . 91 ILE HB H 1.68 0.01 1 948 . 91 ILE CG2 C 18.90 0.1 1 949 . 91 ILE HG2 H 0.83 0.01 1 950 . 91 ILE CG1 C 27.40 0.1 1 951 . 91 ILE CD1 C 13.40 0.1 1 952 . 91 ILE HD1 H 0.91 0.01 1 953 . 91 ILE HG12 H 1.80 0.01 2 954 . 91 ILE HG13 H 1.55 0.01 2 955 . 92 THR H H 8.56 0.01 1 956 . 92 THR N N 116.40 0.1 1 957 . 92 THR CA C 62.20 0.1 1 958 . 92 THR HA H 4.20 0.01 1 959 . 92 THR C C 175.90 0.1 1 960 . 92 THR CB C 69.50 0.1 1 961 . 92 THR HB H 3.99 0.01 1 962 . 92 THR CG2 C 22.20 0.1 1 963 . 92 THR HG2 H 0.98 0.01 1 964 . 93 ALA H H 7.12 0.01 1 965 . 93 ALA N N 118.60 0.1 1 966 . 93 ALA CA C 51.40 0.1 1 967 . 93 ALA HA H 5.28 0.01 1 968 . 93 ALA C C 175.30 0.1 1 969 . 93 ALA CB C 21.30 0.1 1 970 . 93 ALA HB H 1.08 0.01 1 971 . 94 VAL H H 8.81 0.01 1 972 . 94 VAL N N 117.30 0.1 1 973 . 94 VAL CA C 59.20 0.1 1 974 . 94 VAL HA H 5.13 0.01 1 975 . 94 VAL C C 177.90 0.1 1 976 . 94 VAL CB C 36.60 0.1 1 977 . 94 VAL HB H 1.76 0.01 1 978 . 94 VAL CG1 C 20.50 0.1 2 979 . 94 VAL CG2 C 21.80 0.1 2 980 . 94 VAL HG1 H 0.83 0.01 2 981 . 94 VAL HG2 H 0.82 0.01 2 982 . 95 VAL H H 8.58 0.01 1 983 . 95 VAL N N 124.30 0.1 1 984 . 95 VAL CA C 58.00 0.1 1 985 . 95 VAL HA H 5.18 0.01 1 986 . 95 VAL C C 178.40 0.1 1 987 . 95 VAL CB C 35.20 0.1 1 988 . 95 VAL HB H 1.65 0.01 1 989 . 95 VAL CG1 C 16.00 0.1 2 990 . 95 VAL CG2 C 22.20 0.1 2 991 . 95 VAL HG1 H 0.80 0.01 1 992 . 95 VAL HG2 H 0.80 0.01 1 993 . 96 ILE H H 9.02 0.01 1 994 . 96 ILE N N 125.50 0.1 1 995 . 96 ILE CA C 59.70 0.1 1 996 . 96 ILE HA H 4.84 0.01 1 997 . 96 ILE C C 174.70 0.1 1 998 . 96 ILE CB C 41.20 0.1 1 999 . 96 ILE HB H 1.54 0.01 1 1000 . 96 ILE CG2 C 19.90 0.1 1 1001 . 96 ILE HG2 H 0.72 0.01 1 1002 . 96 ILE CG1 C 27.10 0.1 1 1003 . 96 ILE CD1 C 14.30 0.1 1 1004 . 96 ILE HD1 H 0.56 0.01 1 1005 . 96 ILE HG12 H 1.39 0.01 2 1006 . 97 GLY H H 8.31 0.01 1 1007 . 97 GLY N N 111.70 0.1 1 1008 . 97 GLY CA C 43.40 0.1 1 1009 . 97 GLY HA2 H 4.15 0.01 2 1010 . 97 GLY HA3 H 3.35 0.01 2 1011 . 98 PRO CA C 60.20 0.1 1 1012 . 98 PRO HA H 4.26 0.01 1 1013 . 98 PRO C C 175.70 0.1 1 1014 . 98 PRO CB C 35.00 0.1 1 1015 . 98 PRO CG C 24.10 0.1 1 1016 . 98 PRO CD C 49.20 0.1 1 1017 . 98 PRO HB2 H 0.90 0.01 2 1018 . 98 PRO HB3 H -0.04 0.01 2 1019 . 98 PRO HG2 H 1.07 0.01 2 1020 . 98 PRO HG3 H 0.42 0.01 2 1021 . 98 PRO HD2 H 3.11 0.01 2 1022 . 98 PRO HD3 H 1.81 0.01 2 1023 . 99 ASP H H 8.44 0.01 1 1024 . 99 ASP N N 118.20 0.1 1 1025 . 99 ASP CA C 52.70 0.1 1 1026 . 99 ASP HA H 4.40 0.01 1 1027 . 99 ASP C C 175.90 0.1 1 1028 . 99 ASP CB C 44.70 0.1 1 1029 . 99 ASP HB2 H 2.55 0.01 2 1030 . 99 ASP HB3 H 2.45 0.01 2 1031 . 100 GLU H H 11.15 0.01 1 1032 . 100 GLU N N 123.00 0.1 1 1033 . 100 GLU CA C 57.40 0.1 1 1034 . 100 GLU HA H 4.29 0.01 1 1035 . 100 GLU C C 171.70 0.1 1 1036 . 100 GLU CB C 30.20 0.1 1 1037 . 100 GLU CG C 35.90 0.1 1 1038 . 100 GLU HB2 H 2.17 0.01 2 1039 . 100 GLU HB3 H 1.84 0.01 2 1040 . 100 GLU HG2 H 2.45 0.01 2 1041 . 100 GLU HG3 H 2.38 0.01 2 1042 . 101 GLU H H 8.64 0.01 1 1043 . 101 GLU N N 125.80 0.1 1 1044 . 101 GLU CA C 60.90 0.1 1 1045 . 101 GLU HA H 3.71 0.01 1 1046 . 101 GLU CB C 29.80 0.1 1 1047 . 101 GLU CG C 36.20 0.1 1 1048 . 101 GLU HB2 H 2.09 0.01 2 1049 . 101 GLU HB3 H 2.03 0.01 2 1050 . 101 GLU HG2 H 2.21 0.01 1 1051 . 101 GLU HG3 H 2.21 0.01 1 1052 . 102 ARG H H 8.85 0.01 1 1053 . 102 ARG N N 116.20 0.1 1 1054 . 102 ARG CA C 59.00 0.1 1 1055 . 102 ARG HA H 4.10 0.01 1 1056 . 102 ARG C C 172.00 0.1 1 1057 . 102 ARG CB C 29.90 0.1 1 1058 . 102 ARG CG C 27.10 0.1 1 1059 . 102 ARG CD C 43.40 0.1 1 1060 . 102 ARG HB2 H 1.86 0.01 2 1061 . 102 ARG HB3 H 1.93 0.01 2 1062 . 102 ARG HG2 H 1.69 0.01 1 1063 . 102 ARG HG3 H 1.69 0.01 1 1064 . 102 ARG HD2 H 3.21 0.01 1 1065 . 102 ARG HD3 H 3.21 0.01 1 1066 . 103 LYS H H 7.12 0.01 1 1067 . 103 LYS N N 117.50 0.1 1 1068 . 103 LYS CA C 59.10 0.1 1 1069 . 103 LYS HA H 4.06 0.01 1 1070 . 103 LYS C C 172.60 0.1 1 1071 . 103 LYS CB C 33.80 0.1 1 1072 . 103 LYS CG C 25.40 0.1 1 1073 . 103 LYS CD C 29.70 0.1 1 1074 . 103 LYS CE C 42.10 0.1 1 1075 . 103 LYS HB2 H 1.81 0.01 1 1076 . 103 LYS HB3 H 1.81 0.01 1 1077 . 103 LYS HG2 H 1.47 0.01 1 1078 . 103 LYS HG3 H 1.47 0.01 1 1079 . 103 LYS HD2 H 1.65 0.01 1 1080 . 103 LYS HD3 H 1.65 0.01 1 1081 . 103 LYS HE2 H 3.00 0.01 1 1082 . 103 LYS HE3 H 3.00 0.01 1 1083 . 104 ILE H H 7.64 0.01 1 1084 . 104 ILE N N 117.70 0.1 1 1085 . 104 ILE CA C 64.70 0.1 1 1086 . 104 ILE HA H 3.47 0.01 1 1087 . 104 ILE C C 171.70 0.1 1 1088 . 104 ILE CB C 37.90 0.1 1 1089 . 104 ILE HB H 1.62 0.01 1 1090 . 104 ILE CG2 C 18.20 0.1 1 1091 . 104 ILE HG2 H 0.77 0.01 1 1092 . 104 ILE CG1 C 29.30 0.1 1 1093 . 104 ILE CD1 C 13.70 0.1 1 1094 . 104 ILE HD1 H 0.65 0.01 1 1095 . 104 ILE HG12 H 1.59 0.01 2 1096 . 104 ILE HG13 H 0.91 0.01 2 1097 . 105 ASP H H 8.71 0.01 1 1098 . 105 ASP N N 119.70 0.1 1 1099 . 105 ASP CA C 56.60 0.1 1 1100 . 105 ASP HA H 4.34 0.01 1 1101 . 105 ASP C C 172.00 0.1 1 1102 . 105 ASP CB C 39.40 0.1 1 1103 . 105 ASP HB2 H 2.61 0.01 1 1104 . 105 ASP HB3 H 2.61 0.01 1 1105 . 106 LYS H H 7.16 0.01 1 1106 . 106 LYS N N 118.60 0.1 1 1107 . 106 LYS CA C 58.80 0.1 1 1108 . 106 LYS HA H 4.04 0.01 1 1109 . 106 LYS C C 172.70 0.1 1 1110 . 106 LYS CB C 32.50 0.1 1 1111 . 106 LYS CG C 25.10 0.1 1 1112 . 106 LYS CD C 29.00 0.1 1 1113 . 106 LYS CE C 42.10 0.1 1 1114 . 106 LYS HB2 H 1.96 0.01 1 1115 . 106 LYS HB3 H 1.96 0.01 1 1116 . 106 LYS HG2 H 1.50 0.01 1 1117 . 106 LYS HG3 H 1.50 0.01 1 1118 . 106 LYS HD2 H 1.71 0.01 1 1119 . 106 LYS HD3 H 1.71 0.01 1 1120 . 106 LYS HE2 H 2.99 0.01 1 1121 . 106 LYS HE3 H 2.99 0.01 1 1122 . 107 VAL H H 7.89 0.01 1 1123 . 107 VAL N N 115.20 0.1 1 1124 . 107 VAL CA C 64.00 0.1 1 1125 . 107 VAL HA H 3.90 0.01 1 1126 . 107 VAL C C 173.40 0.1 1 1127 . 107 VAL CB C 32.50 0.1 1 1128 . 107 VAL HB H 2.25 0.01 1 1129 . 107 VAL CG1 C 22.50 0.1 2 1130 . 107 VAL CG2 C 19.60 0.1 2 1131 . 107 VAL HG1 H 0.89 0.01 2 1132 . 107 VAL HG2 H 0.79 0.01 2 1133 . 108 THR H H 7.77 0.01 1 1134 . 108 THR N N 106.40 0.1 1 1135 . 108 THR CA C 62.50 0.1 1 1136 . 108 THR HA H 4.14 0.01 1 1137 . 108 THR C C 174.20 0.1 1 1138 . 108 THR CB C 68.40 0.1 1 1139 . 108 THR HB H 4.39 0.01 1 1140 . 108 THR CG2 C 22.20 0.1 1 1141 . 108 THR HG2 H 0.89 0.01 1 1142 . 109 GLY H H 7.93 0.01 1 1143 . 109 GLY N N 109.60 0.1 1 1144 . 109 GLY CA C 46.80 0.1 1 1145 . 109 GLY C C 176.40 0.1 1 1146 . 109 GLY HA2 H 3.88 0.01 1 1147 . 109 GLY HA3 H 3.88 0.01 1 1148 . 110 ASN H H 8.16 0.01 1 1149 . 110 ASN N N 116.90 0.1 1 1150 . 110 ASN CA C 52.80 0.1 1 1151 . 110 ASN HA H 4.84 0.01 1 1152 . 110 ASN C C 175.10 0.1 1 1153 . 110 ASN CB C 38.80 0.1 1 1154 . 110 ASN ND2 N 112.2 0.1 1 1155 . 110 ASN HD21 H 7.41 0.01 2 1156 . 110 ASN HD22 H 6.74 0.01 2 1157 . 110 ASN HB2 H 2.82 0.01 2 1158 . 110 ASN HB3 H 2.69 0.01 2 1159 . 111 LEU H H 7.72 0.01 1 1160 . 111 LEU N N 122.10 0.1 1 1161 . 111 LEU CA C 53.80 0.1 1 1162 . 111 LEU HA H 4.59 0.01 1 1163 . 111 LEU CB C 41.60 0.1 1 1164 . 111 LEU HD1 H 0.88 0.01 1 1165 . 111 LEU HD2 H 0.88 0.01 1 1166 . 111 LEU HG H 1.71 0.01 1 1167 . 111 LEU HB2 H 1.84 0.01 2 1168 . 111 LEU HB3 H 1.49 0.01 2 1169 . 112 PRO CA C 62.40 0.1 1 1170 . 112 PRO HA H 4.87 0.01 1 1171 . 112 PRO C C 174.60 0.1 1 1172 . 112 PRO CB C 34.80 0.1 1 1173 . 112 PRO CG C 24.40 0.1 1 1174 . 112 PRO CD C 50.20 0.1 1 1175 . 112 PRO HB2 H 1.71 0.01 1 1176 . 112 PRO HB3 H 1.71 0.01 1 1177 . 112 PRO HG2 H 1.96 0.01 2 1178 . 112 PRO HG3 H 1.78 0.01 2 1179 . 112 PRO HD2 H 3.58 0.01 2 1180 . 112 PRO HD3 H 3.47 0.01 2 1181 . 113 LEU H H 8.64 0.01 1 1182 . 113 LEU N N 122.70 0.1 1 1183 . 113 LEU CA C 55.90 0.1 1 1184 . 113 LEU HA H 4.26 0.01 1 1185 . 113 LEU C C 173.20 0.1 1 1186 . 113 LEU CB C 42.00 0.1 1 1187 . 113 LEU CG C 27.10 0.1 1 1188 . 113 LEU CD1 C 23.80 0.1 2 1189 . 113 LEU CD2 C 25.10 0.1 2 1190 . 113 LEU HD1 H 0.84 0.01 1 1191 . 113 LEU HD2 H 0.84 0.01 1 1192 . 113 LEU HG H 1.59 0.01 1 1193 . 113 LEU HB2 H 1.61 0.01 2 1194 . 113 LEU HB3 H 1.44 0.01 2 1195 . 114 LEU H H 8.15 0.01 1 1196 . 114 LEU N N 122.70 0.1 1 1197 . 114 LEU CA C 54.90 0.1 1 1198 . 114 LEU HA H 4.30 0.01 1 1199 . 114 LEU C C 173.70 0.1 1 1200 . 114 LEU CB C 42.70 0.1 1 1201 . 114 LEU CG C 26.70 0.1 1 1202 . 114 LEU CD1 C 23.50 0.1 2 1203 . 114 LEU CD2 C 24.80 0.1 2 1204 . 114 LEU HD1 H 0.85 0.01 2 1205 . 114 LEU HD2 H 0.90 0.01 2 1206 . 114 LEU HG H 1.59 0.01 1 1207 . 114 LEU HB2 H 1.52 0.01 1 1208 . 114 LEU HB3 H 1.52 0.01 1 1209 . 115 LYS H H 8.12 0.01 1 1210 . 115 LYS N N 122.30 0.1 1 1211 . 115 LYS CA C 56.10 0.1 1 1212 . 115 LYS HA H 4.27 0.01 1 1213 . 115 LYS C C 174.60 0.1 1 1214 . 115 LYS CB C 32.90 0.1 1 1215 . 115 LYS CG C 24.10 0.1 1 1216 . 115 LYS CD C 29.00 0.1 1 1217 . 115 LYS CE C 42.10 0.1 1 1218 . 115 LYS HB2 H 1.76 0.01 1 1219 . 115 LYS HB3 H 1.76 0.01 1 1220 . 115 LYS HG2 H 1.38 0.01 1 1221 . 115 LYS HG3 H 1.38 0.01 1 1222 . 115 LYS HD2 H 1.69 0.01 1 1223 . 115 LYS HD3 H 1.69 0.01 1 1224 . 115 LYS HE2 H 2.98 0.01 1 1225 . 115 LYS HE3 H 2.98 0.01 1 1226 . 116 LEU H H 8.11 0.01 1 1227 . 116 LEU N N 123.70 0.1 1 1228 . 116 LEU CA C 55.30 0.1 1 1229 . 116 LEU HA H 4.29 0.01 1 1230 . 116 LEU C C 173.50 0.1 1 1231 . 116 LEU CB C 42.50 0.1 1 1232 . 116 LEU CD1 C 23.50 0.1 2 1233 . 116 LEU CD2 C 24.80 0.1 2 1234 . 116 LEU HD1 H 0.99 0.01 2 1235 . 116 LEU HD2 H 0.81 0.01 2 1236 . 116 LEU HG H 1.56 0.01 1 1237 . 116 LEU HB2 H 1.56 0.01 1 1238 . 116 LEU HB3 H 1.56 0.01 1 1239 . 116 LEU CG C 26.70 0.01 2 1240 . 117 GLU H H 8.20 0.01 1 1241 . 117 GLU N N 121.50 0.1 1 1242 . 117 GLU CA C 56.20 0.1 1 1243 . 117 GLU HA H 4.26 0.01 1 1244 . 117 GLU C C 174.40 0.1 1 1245 . 117 GLU CB C 30.70 0.1 1 1246 . 117 GLU CG C 35.90 0.1 1 1247 . 117 GLU HB2 H 1.86 0.01 1 1248 . 117 GLU HB3 H 1.86 0.01 1 1249 . 117 GLU HG2 H 2.20 0.01 1 1250 . 117 GLU HG3 H 2.20 0.01 1 1251 . 118 HIS H H 8.40 0.01 1 1252 . 118 HIS N N 119.60 0.1 1 1253 . 118 HIS CA C 55.30 0.1 1 1254 . 118 HIS HA H 4.67 0.01 1 1255 . 118 HIS C C 176.90 0.1 1 1256 . 118 HIS CB C 29.50 0.1 1 1257 . 118 HIS HB2 H 3.19 0.01 2 1258 . 118 HIS HB3 H 3.07 0.01 2 1259 . 119 HIS H H 8.24 0.01 1 1260 . 119 HIS N N 125.40 0.1 1 1261 . 119 HIS CA C 57.20 0.1 1 1262 . 119 HIS HA H 4.45 0.01 1 1263 . 119 HIS C C 171.70 0.1 1 1264 . 119 HIS CB C 29.70 0.1 1 1265 . 119 HIS HB2 H 3.22 0.01 2 1266 . 119 HIS HB3 H 3.13 0.01 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'GR4 monomer' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 LYS H 4 LYS HA 7.93 . . 0.5 2 3JHNHA 5 GLN H 5 GLN HA 9.79 . . 0.5 3 3JHNHA 6 VAL H 6 VAL HA 8.52 . . 0.5 4 3JHNHA 7 ILE H 7 ILE HA 9.54 . . 0.5 5 3JHNHA 8 VAL H 8 VAL HA 9.23 . . 0.5 6 3JHNHA 9 VAL H 9 VAL HA 9.54 . . 0.5 7 3JHNHA 11 ASP H 11 ASP HA 7.11 . . 0.5 8 3JHNHA 12 ASP H 12 ASP HA 5.51 . . 0.5 9 3JHNHA 13 LEU H 13 LEU HA 8.8 . . 0.5 10 3JHNHA 17 ARG H 17 ARG HA 4.35 . . 0.5 11 3JHNHA 19 LYS H 19 LYS HA 6.33 . . 0.5 12 3JHNHA 22 VAL H 22 VAL HA 4.6 . . 0.5 13 3JHNHA 25 ALA H 25 ALA HA 4.47 . . 0.5 14 3JHNHA 27 ALA H 27 ALA HA 2.48 . . 0.5 15 3JHNHA 32 TYR H 32 TYR HA 4.77 . . 0.5 16 3JHNHA 33 LEU H 33 LEU HA 4.95 . . 0.5 17 3JHNHA 34 LYS H 34 LYS HA 6.97 . . 0.5 18 3JHNHA 35 SER H 35 SER HA 7.19 . . 0.5 19 3JHNHA 38 SER H 38 SER HA 5.22 . . 0.5 20 3JHNHA 39 LEU H 39 LEU HA 2.93 . . 0.5 21 3JHNHA 40 ARG H 40 ARG HA 5.39 . . 0.5 22 3JHNHA 41 ARG H 41 ARG HA 5.75 . . 0.5 23 3JHNHA 42 LYS H 42 LYS HA 4.69 . . 0.5 24 3JHNHA 44 LEU H 44 LEU HA 3.95 . . 0.5 25 3JHNHA 45 ASP H 45 ASP HA 4.36 . . 0.5 26 3JHNHA 46 GLU H 46 GLU HA 7.24 . . 0.5 27 3JHNHA 50 LYS H 50 LYS HA 8.56 . . 0.5 28 3JHNHA 51 VAL H 51 VAL HA 8.78 . . 0.5 29 3JHNHA 52 VAL H 52 VAL HA 7.56 . . 0.5 30 3JHNHA 53 LEU H 53 LEU HA 9.47 . . 0.5 31 3JHNHA 54 LYS H 54 LYS HA 8.53 . . 0.5 32 3JHNHA 55 VAL H 55 VAL HA 8.26 . . 0.5 33 3JHNHA 56 LYS H 56 LYS HA 6.92 . . 0.5 34 3JHNHA 57 SER H 57 SER HA 7.66 . . 0.5 35 3JHNHA 59 GLU H 59 GLU HA 4.56 . . 0.5 36 3JHNHA 60 GLU H 60 GLU HA 4.94 . . 0.5 37 3JHNHA 64 ILE H 64 ILE HA 5.93 . . 0.5 38 3JHNHA 66 HIS H 66 HIS HA 4.99 . . 0.5 39 3JHNHA 67 LYS H 67 LYS HA 4.42 . . 0.5 40 3JHNHA 68 ALA H 68 ALA HA 4.55 . . 0.5 41 3JHNHA 69 GLU H 69 GLU HA 3.25 . . 0.5 42 3JHNHA 70 SER H 70 SER HA 4.6 . . 0.5 43 3JHNHA 71 LEU H 71 LEU HA 9.02 . . 0.5 44 3JHNHA 73 LEU H 73 LEU HA 7.96 . . 0.5 45 3JHNHA 74 VAL H 74 VAL HA 6.54 . . 0.5 46 3JHNHA 75 THR H 75 THR HA 9.47 . . 0.5 47 3JHNHA 77 LEU H 77 LEU HA 7.83 . . 0.5 48 3JHNHA 78 VAL H 78 VAL HA 6.33 . . 0.5 49 3JHNHA 79 GLN H 79 GLN HA 8.7 . . 0.5 50 3JHNHA 80 ASP H 80 ASP HA 7.50 . . 0.5 51 3JHNHA 90 THR H 90 THR HA 4.76 . . 0.5 52 3JHNHA 91 ILE H 91 ILE HA 6.66 . . 0.5 53 3JHNHA 93 ALA H 93 ALA HA 5.59 . . 0.5 54 3JHNHA 94 VAL H 94 VAL HA 9.48 . . 0.5 55 3JHNHA 95 VAL H 95 VAL HA 9.48 . . 0.5 56 3JHNHA 96 ILE H 96 ILE HA 8.01 . . 0.5 57 3JHNHA 102 ARG H 102 ARG HA 4.39 . . 0.5 58 3JHNHA 103 LYS H 103 LYS HA 7.49 . . 0.5 59 3JHNHA 105 ASP H 105 ASP HA 4.5 . . 0.5 60 3JHNHA 106 LYS H 106 LYS HA 5.89 . . 0.5 61 3JHNHA 107 VAL H 107 VAL HA 7.95 . . 0.5 62 3JHNHA 108 THR H 108 THR HA 8.93 . . 0.5 63 3JHNHA 110 ASN H 110 ASN HA 8.73 . . 0.5 64 3JHNHA 111 LEU H 111 LEU HA 6.52 . . 0.5 65 3JHNHA 114 LEU H 114 LEU HA 6.44 . . 0.5 66 3JHNHA 115 LYS H 115 LYS HA 6.49 . . 0.5 67 3JHNHA 116 LEU H 116 LEU HA 7.44 . . 0.5 68 3JHNHA 117 GLU H 117 GLU HA 6.32 . . 0.5 69 3JHNHA 118 HIS H 118 HIS HA 7.72 . . 0.5 70 3JHNHA 119 HIS H 119 HIS HA 7.69 . . 0.5 stop_ save_