data_7228 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of UPF0107 protein AF_0055, Northeast Structural Genomics Consortium Target GR101 (CASP Target) ; _BMRB_accession_number 7228 _BMRB_flat_file_name bmr7228.str _Entry_type original _Submission_date 2006-07-14 _Accession_date 2006-07-26 _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 Liu G. . . 2 Atreya H. . . 3 Xu D. . . 4 Sukumaran D. K. . 5 Chen C. X. . 6 Janjua H. . . 7 Cunningham K. . . 8 Ma L.-C. . . 9 Xiao R. . . 10 Liu J. . . 11 Baran M. . . 12 Swapna G. V.T. . 13 Acton T. B. . 14 Rost B. . . 15 Montelione G. T. . 16 Szyperski T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 789 "13C chemical shifts" 454 "15N chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-04 original author . stop_ _Original_release_date 2010-03-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of UPF0107 protein AF_0055, Northeast Structural Genomics Consortium Target GR101 (CASP Target) ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu G. . . 2 Atreya H. . . 3 Xu D. . . 4 Sukumaran D. K. . 5 Chen C. X. . 6 Janjua H. . . 7 Cunningham K. . . 8 Ma L.-C. . . 9 Xiao R. . . 10 Liu J. . . 11 Baran M. . . 12 Swapna G. V.T. . 13 Acton T. B. . 14 Rost B. . . 15 Montelione G. T. . 16 Szyperski T. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword NESG 'Northeast Structural Genomics Consortium' 'Protein Structure Initiative' PSI-2 'Structural Genomics' 'UPF0107 protein AF_0055GFT' stop_ save_ ################################## # Molecular system description # ################################## save_system_AF0055 _Saveframe_category molecular_system _Mol_system_name 'UPF0107 protein AF0055' _Abbreviation_common 'UPF0107 protein AF0055' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'UPF0107 protein AF0055' $AF0055 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AF0055 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'UPF0107 protein AF0055' _Abbreviation_common 'UPF0107 protein AF0055' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 141 _Mol_residue_sequence ; MVKFACRAITRGRAEGEALV TKEYISFLGGIDKETGIVKE DCEIKGESVAGRILVFPGGK GSTVGSYVLLNLRKNGVAPK AIINKKTETIIAVGAAMAEI PLVEVRDEKFFEAVKTGDRV VVNADEGYVELIELEHHHHH H ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 VAL 3 2 LYS 4 3 PHE 5 4 ALA 6 5 CYS 7 6 ARG 8 7 ALA 9 8 ILE 10 9 THR 11 10 ARG 12 11 GLY 13 12 ARG 14 13 ALA 15 14 GLU 16 15 GLY 17 16 GLU 18 17 ALA 19 18 LEU 20 19 VAL 21 20 THR 22 21 LYS 23 22 GLU 24 23 TYR 25 24 ILE 26 25 SER 27 26 PHE 28 27 LEU 29 28 GLY 30 29 GLY 31 30 ILE 32 31 ASP 33 32 LYS 34 33 GLU 35 34 THR 36 35 GLY 37 36 ILE 38 37 VAL 39 38 LYS 40 39 GLU 41 40 ASP 42 41 CYS 43 42 GLU 44 43 ILE 45 44 LYS 46 45 GLY 47 46 GLU 48 47 SER 49 48 VAL 50 49 ALA 51 50 GLY 52 51 ARG 53 52 ILE 54 53 LEU 55 54 VAL 56 55 PHE 57 56 PRO 58 57 GLY 59 58 GLY 60 59 LYS 61 60 GLY 62 61 SER 63 62 THR 64 63 VAL 65 64 GLY 66 65 SER 67 66 TYR 68 67 VAL 69 68 LEU 70 69 LEU 71 70 ASN 72 71 LEU 73 72 ARG 74 73 LYS 75 74 ASN 76 75 GLY 77 76 VAL 78 77 ALA 79 78 PRO 80 79 LYS 81 80 ALA 82 81 ILE 83 82 ILE 84 83 ASN 85 84 LYS 86 85 LYS 87 86 THR 88 87 GLU 89 88 THR 90 89 ILE 91 90 ILE 92 91 ALA 93 92 VAL 94 93 GLY 95 94 ALA 96 95 ALA 97 96 MET 98 97 ALA 99 98 GLU 100 99 ILE 101 100 PRO 102 101 LEU 103 102 VAL 104 103 GLU 105 104 VAL 106 105 ARG 107 106 ASP 108 107 GLU 109 108 LYS 110 109 PHE 111 110 PHE 112 111 GLU 113 112 ALA 114 113 VAL 115 114 LYS 116 115 THR 117 116 GLY 118 117 ASP 119 118 ARG 120 119 VAL 121 120 VAL 122 121 VAL 123 122 ASN 124 123 ALA 125 124 ASP 126 125 GLU 127 126 GLY 128 127 TYR 129 128 VAL 130 129 GLU 131 130 LEU 132 131 ILE 133 132 GLU 134 133 LEU 135 134 GLU 136 135 HIS 137 136 HIS 138 137 HIS 139 138 HIS 140 139 HIS 141 140 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-09-13 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 2HI6 "Solution Nmr Structure Of Upf0107 Protein Af_0055, Northeast Structural Genomics Consortium Target Gr101" 100.00 141 100.00 100.00 2.41e-94 GB AAB91166 "conserved hypothetical protein [Archaeoglobus fulgidus DSM 4304]" 93.62 132 99.24 100.00 2.02e-85 GB AIG96894 "hypothetical protein AFULGI_00000480 [Archaeoglobus fulgidus DSM 8774]" 93.62 132 99.24 100.00 2.02e-85 REF NP_068896 "hypothetical protein AF0055 [Archaeoglobus fulgidus DSM 4304]" 93.62 132 99.24 100.00 2.02e-85 REF WP_010877569 "hypothetical protein [Archaeoglobus fulgidus]" 93.62 132 99.24 100.00 2.02e-85 SP O30181 "RecName: Full=UPF0107 protein AF_0055 [Archaeoglobus fulgidus DSM 4304]" 93.62 132 99.24 100.00 2.02e-85 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AF0055 '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 $AF0055 'recombinant technology' 'Escherichia coli' Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AF0055 1.2 mM . . '[U-15N; U-13C]' CaCl2 . mM 5 5.5 . NaCl 100 mM . . . NH4OAc 20 mM . . . DTT 10 mM . . . NaN3 0.02 % . . . D2O 5 % . . . H2O 95 % . . . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1c loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task processing stop_ _Details 'Delaglio, F' save_ save_AUTOASSIGN _Saveframe_category software _Name AutoAssign _Version 1.15.1 loop_ _Task 'data analysis' stop_ _Details 'Moseley, H.' save_ save_AUTOSTRUCTURE _Saveframe_category software _Name AutoStruct _Version 2.0 loop_ _Task 'data analysis' stop_ _Details 'HUANG, Y.J.' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Task 'structure solution' stop_ _Details 'GUNTERT, P.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details 'Brunger, A.T.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_SIMULTANEOUS_HETERONUCLEAR_RESOLVED_[1H,1H]-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'SIMULTANEOUS HETERONUCLEAR RESOLVED [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_GFT_(4,3)D_HNNCABCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HNNCABCA' _Sample_label $sample_1 save_ save_GFT_(4,3)D_CABCA(CO)NHN_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D CABCA(CO)NHN' _Sample_label $sample_1 save_ save_GFT_(4,3)D_HABCAB(CO)NHN_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HABCAB(CO)NHN' _Sample_label $sample_1 save_ save_GFT_(4,3)D_HCCH_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HCCH' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'SIMULTANEOUS HETERONUCLEAR RESOLVED [1H,1H]-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HNNCABCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D CABCA(CO)NHN' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HABCAB(CO)NHN' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HCCH' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'UPF0107 protein AF0055' _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 VAL CA C 60.6 0.5 1 2 . 2 VAL HA H 3.77 0.01 1 3 . 2 VAL CB C 32.7 0.5 1 4 . 2 VAL HB H 2.16 0.01 1 5 . 2 VAL HG1 H 0.91 0.01 2 6 . 2 VAL HG2 H 0.85 0.01 2 7 . 2 VAL CG1 C 19.9 0.5 1 8 . 2 VAL CG2 C 20.3 0.5 1 9 . 3 LYS N N 127.4 0.5 1 10 . 3 LYS H H 8.61 0.01 1 11 . 3 LYS CA C 55.7 0.5 1 12 . 3 LYS HA H 5.19 0.01 1 13 . 3 LYS CB C 35.4 0.5 1 14 . 3 LYS HB2 H 1.50 0.01 1 15 . 3 LYS HB3 H 1.50 0.01 1 16 . 3 LYS CG C 25.8 0.5 1 17 . 3 LYS HG2 H 1.29 0.01 2 18 . 3 LYS HG3 H 0.90 0.01 2 19 . 3 LYS CD C 29.2 0.5 1 20 . 3 LYS HD2 H 0.85 0.01 2 21 . 3 LYS HD3 H 1.11 0.01 2 22 . 3 LYS CE C 41.1 0.5 1 23 . 3 LYS HE2 H 2.11 0.01 2 24 . 3 LYS HE3 H 2.15 0.01 2 25 . 4 PHE N N 120.3 0.5 1 26 . 4 PHE H H 9.38 0.01 1 27 . 4 PHE CA C 56.1 0.5 1 28 . 4 PHE HA H 4.71 0.01 1 29 . 4 PHE CB C 41.8 0.5 1 30 . 4 PHE HB2 H 2.46 0.01 2 31 . 4 PHE HB3 H 3.02 0.01 2 32 . 4 PHE HD1 H 7.30 0.01 1 33 . 4 PHE HD2 H 7.30 0.01 1 34 . 4 PHE HE1 H 7.23 0.01 1 35 . 4 PHE HE2 H 7.23 0.01 1 36 . 4 PHE CD1 C 131.5 0.5 1 37 . 4 PHE CE1 C 129.5 0.5 1 38 . 4 PHE CZ C 128.5 0.5 1 39 . 4 PHE HZ H 7.14 0.01 1 40 . 5 ALA N N 125.2 0.5 1 41 . 5 ALA H H 8.83 0.01 1 42 . 5 ALA CA C 52.5 0.5 1 43 . 5 ALA HA H 4.65 0.01 1 44 . 5 ALA HB H 1.55 0.01 1 45 . 5 ALA CB C 19.2 0.5 1 46 . 6 CYS N N 114.0 0.5 1 47 . 6 CYS H H 8.01 0.01 1 48 . 6 CYS CA C 54.4 0.5 1 49 . 6 CYS HA H 5.32 0.01 1 50 . 6 CYS CB C 33.2 0.5 1 51 . 6 CYS HB2 H 2.69 0.01 2 52 . 6 CYS HB3 H 2.36 0.01 2 53 . 7 ARG N N 121.0 0.5 1 54 . 7 ARG H H 8.92 0.01 1 55 . 7 ARG CA C 54.0 0.5 1 56 . 7 ARG HA H 4.63 0.01 1 57 . 7 ARG CB C 32.1 0.5 1 58 . 7 ARG HB2 H 1.78 0.01 2 59 . 7 ARG HB3 H 1.85 0.01 2 60 . 7 ARG CG C 27.3 0.5 1 61 . 7 ARG HG2 H 1.37 0.01 2 62 . 7 ARG HG3 H 1.67 0.01 2 63 . 7 ARG CD C 43.5 0.5 1 64 . 7 ARG HD2 H 3.22 0.01 1 65 . 7 ARG HD3 H 3.22 0.01 1 66 . 8 ALA N N 129.8 0.5 1 67 . 8 ALA H H 9.18 0.01 1 68 . 8 ALA CA C 53.1 0.5 1 69 . 8 ALA HA H 4.24 0.01 1 70 . 8 ALA HB H 1.47 0.01 1 71 . 8 ALA CB C 19.0 0.5 1 72 . 9 ILE N N 124.9 0.5 1 73 . 9 ILE H H 8.66 0.01 1 74 . 9 ILE CA C 60.5 0.5 1 75 . 9 ILE HA H 4.24 0.01 1 76 . 9 ILE CB C 35.5 0.5 1 77 . 9 ILE HB H 1.91 0.01 1 78 . 9 ILE HG2 H 0.91 0.01 1 79 . 9 ILE CG2 C 18.4 0.5 1 80 . 9 ILE CG1 C 26.6 0.5 1 81 . 9 ILE HG12 H 1.53 0.01 2 82 . 9 ILE HG13 H 1.15 0.01 2 83 . 9 ILE HD1 H 0.56 0.01 1 84 . 9 ILE CD1 C 8.1 0.5 1 85 . 10 THR N N 108.5 0.5 1 86 . 10 THR H H 7.66 0.01 1 87 . 10 THR CA C 59.0 0.5 1 88 . 10 THR HA H 4.61 0.01 1 89 . 10 THR CB C 69.0 0.5 1 90 . 10 THR HB H 4.55 0.01 1 91 . 10 THR HG2 H 1.09 0.01 1 92 . 10 THR HG1 H 5.28 0.01 1 93 . 10 THR CG2 C 22.8 0.5 1 94 . 11 ARG N N 114.5 0.5 1 95 . 11 ARG H H 7.78 0.01 1 96 . 11 ARG CA C 54.8 0.5 1 97 . 11 ARG HA H 4.35 0.01 1 98 . 11 ARG CB C 31.3 0.5 1 99 . 11 ARG HB2 H 1.78 0.01 2 100 . 11 ARG HB3 H 2.01 0.01 2 101 . 11 ARG CG C 26.3 0.5 1 102 . 11 ARG HG2 H 1.52 0.01 1 103 . 11 ARG HG3 H 1.52 0.01 1 104 . 11 ARG CD C 43.1 0.5 1 105 . 11 ARG HD2 H 3.04 0.01 2 106 . 11 ARG HD3 H 3.10 0.01 2 107 . 12 GLY N N 106.6 0.5 1 108 . 12 GLY H H 8.25 0.01 1 109 . 12 GLY CA C 44.1 0.5 1 110 . 12 GLY HA2 H 4.51 0.01 2 111 . 12 GLY HA3 H 3.76 0.01 2 112 . 13 ARG N N 116.3 0.5 1 113 . 13 ARG H H 8.16 0.01 1 114 . 13 ARG CA C 54.0 0.5 1 115 . 13 ARG HA H 5.35 0.01 1 116 . 13 ARG CB C 32.9 0.5 1 117 . 13 ARG HB2 H 1.68 0.01 1 118 . 13 ARG HB3 H 1.68 0.01 1 119 . 13 ARG CG C 27.0 0.5 1 120 . 13 ARG HG2 H 1.35 0.01 2 121 . 13 ARG HG3 H 1.45 0.01 2 122 . 13 ARG CD C 43.5 0.5 1 123 . 13 ARG HD2 H 3.06 0.01 1 124 . 13 ARG HD3 H 3.06 0.01 1 125 . 13 ARG NE N 85.2 0.5 1 126 . 13 ARG HE H 7.27 0.01 1 127 . 14 ALA N N 125.0 0.5 1 128 . 14 ALA H H 8.90 0.01 1 129 . 14 ALA CA C 51.0 0.5 1 130 . 14 ALA HA H 4.73 0.01 1 131 . 14 ALA HB H 1.22 0.01 1 132 . 14 ALA CB C 24.7 0.5 1 133 . 15 GLU N N 119.1 0.5 1 134 . 15 GLU H H 8.59 0.01 1 135 . 15 GLU CA C 53.9 0.5 1 136 . 15 GLU HA H 5.45 0.01 1 137 . 15 GLU CB C 33.2 0.5 1 138 . 15 GLU HB2 H 1.96 0.01 1 139 . 15 GLU HB3 H 1.96 0.01 1 140 . 15 GLU CG C 35.4 0.5 1 141 . 15 GLU HG2 H 2.12 0.01 1 142 . 15 GLU HG3 H 2.12 0.01 1 143 . 16 GLY N N 109.0 0.5 1 144 . 16 GLY H H 8.40 0.01 1 145 . 16 GLY CA C 45.6 0.5 1 146 . 16 GLY HA2 H 4.19 0.01 2 147 . 16 GLY HA3 H 3.92 0.01 2 148 . 17 GLU N N 120.2 0.5 1 149 . 17 GLU H H 9.06 0.01 1 150 . 17 GLU CA C 55.3 0.5 1 151 . 17 GLU HA H 4.79 0.01 1 152 . 17 GLU CB C 31.2 0.5 1 153 . 17 GLU HB2 H 1.98 0.01 2 154 . 17 GLU HB3 H 1.85 0.01 2 155 . 17 GLU CG C 36.8 0.5 1 156 . 17 GLU HG2 H 2.22 0.01 1 157 . 17 GLU HG3 H 2.22 0.01 1 158 . 18 ALA N N 128.9 0.5 1 159 . 18 ALA H H 9.80 0.01 1 160 . 18 ALA CA C 51.5 0.5 1 161 . 18 ALA HA H 5.08 0.01 1 162 . 18 ALA HB H 1.27 0.01 1 163 . 18 ALA CB C 18.7 0.5 1 164 . 19 LEU N N 128.3 0.5 1 165 . 19 LEU H H 9.05 0.01 1 166 . 19 LEU CA C 55.9 0.5 1 167 . 19 LEU HA H 4.65 0.01 1 168 . 19 LEU CB C 44.8 0.5 1 169 . 19 LEU HB2 H 1.77 0.01 2 170 . 19 LEU HB3 H 1.16 0.01 2 171 . 19 LEU CG C 26.9 0.5 1 172 . 19 LEU HG H 1.35 0.01 1 173 . 19 LEU HD1 H 0.93 0.01 2 174 . 19 LEU HD2 H 0.77 0.01 2 175 . 19 LEU CD1 C 23.3 0.5 1 176 . 19 LEU CD2 C 26.9 0.5 1 177 . 20 VAL N N 126.2 0.5 1 178 . 20 VAL H H 8.18 0.01 1 179 . 20 VAL CA C 61.4 0.5 1 180 . 20 VAL HA H 5.06 0.01 1 181 . 20 VAL CB C 34.7 0.5 1 182 . 20 VAL HB H 1.93 0.01 1 183 . 20 VAL HG1 H 0.76 0.01 2 184 . 20 VAL HG2 H 0.59 0.01 2 185 . 20 VAL CG1 C 21.0 0.5 1 186 . 20 VAL CG2 C 22.2 0.5 1 187 . 21 THR N N 118.7 0.5 1 188 . 21 THR H H 8.64 0.01 1 189 . 21 THR CA C 58.6 0.5 1 190 . 21 THR HA H 4.92 0.01 1 191 . 21 THR CB C 70.3 0.5 1 192 . 21 THR HB H 3.97 0.01 1 193 . 21 THR HG2 H 1.30 0.01 1 194 . 21 THR CG2 C 19.2 0.5 1 195 . 22 LYS N N 126.1 0.5 1 196 . 22 LYS H H 8.83 0.01 1 197 . 22 LYS CA C 56.2 0.5 1 198 . 22 LYS HA H 4.33 0.01 1 199 . 22 LYS CB C 32.6 0.5 1 200 . 22 LYS HB2 H 1.86 0.01 1 201 . 22 LYS HB3 H 1.86 0.01 1 202 . 22 LYS CG C 24.5 0.5 1 203 . 22 LYS HG2 H 1.40 0.01 2 204 . 22 LYS HG3 H 1.51 0.01 2 205 . 22 LYS CD C 29.0 0.5 1 206 . 22 LYS HD2 H 1.68 0.01 2 207 . 22 LYS HD3 H 1.67 0.01 2 208 . 22 LYS CE C 42.0 0.5 1 209 . 22 LYS HE2 H 3.00 0.01 1 210 . 22 LYS HE3 H 3.00 0.01 1 211 . 23 GLU N N 122.0 0.5 1 212 . 23 GLU H H 8.88 0.01 1 213 . 23 GLU CA C 54.6 0.5 1 214 . 23 GLU HA H 4.41 0.01 1 215 . 23 GLU CB C 30.1 0.5 1 216 . 23 GLU HB2 H 1.78 0.01 2 217 . 23 GLU HB3 H 2.16 0.01 2 218 . 23 GLU CG C 35.4 0.5 1 219 . 23 GLU HG2 H 2.32 0.01 2 220 . 23 GLU HG3 H 2.43 0.01 2 221 . 24 TYR N N 117.9 0.5 1 222 . 24 TYR H H 8.21 0.01 1 223 . 24 TYR CA C 58.1 0.5 1 224 . 24 TYR HA H 4.69 0.01 1 225 . 24 TYR CB C 38.1 0.5 1 226 . 24 TYR HB2 H 2.68 0.01 1 227 . 24 TYR HB3 H 2.68 0.01 1 228 . 24 TYR HD1 H 7.22 0.01 1 229 . 24 TYR HD2 H 7.22 0.01 1 230 . 24 TYR HE1 H 6.82 0.01 1 231 . 24 TYR HE2 H 6.82 0.01 1 232 . 24 TYR CD1 C 132.3 0.5 1 233 . 24 TYR CE1 C 117.0 0.5 1 234 . 25 ILE N N 117.4 0.5 1 235 . 25 ILE H H 7.50 0.01 1 236 . 25 ILE CA C 59.5 0.5 1 237 . 25 ILE HA H 4.29 0.01 1 238 . 25 ILE CB C 40.6 0.5 1 239 . 25 ILE HB H 1.12 0.01 1 240 . 25 ILE HG2 H 0.36 0.01 1 241 . 25 ILE CG2 C 16.5 0.5 1 242 . 25 ILE CG1 C 25.9 0.5 1 243 . 25 ILE HG12 H 0.60 0.01 2 244 . 25 ILE HG13 H 0.95 0.01 2 245 . 25 ILE HD1 H 0.10 0.01 1 246 . 25 ILE CD1 C 11.7 0.5 1 247 . 26 SER N N 119.7 0.5 1 248 . 26 SER H H 9.15 0.01 1 249 . 26 SER CA C 57.3 0.5 1 250 . 26 SER HA H 4.91 0.01 1 251 . 26 SER CB C 63.6 0.5 1 252 . 26 SER HB2 H 3.72 0.01 2 253 . 26 SER HB3 H 3.98 0.01 2 254 . 27 PHE N N 126.5 0.5 1 255 . 27 PHE H H 9.26 0.01 1 256 . 27 PHE CA C 60.4 0.5 1 257 . 27 PHE HA H 4.11 0.01 1 258 . 27 PHE CB C 38.3 0.5 1 259 . 27 PHE HB2 H 3.06 0.01 2 260 . 27 PHE HB3 H 2.90 0.01 2 261 . 27 PHE HD1 H 7.17 0.01 1 262 . 27 PHE HD2 H 7.17 0.01 1 263 . 27 PHE HE1 H 7.06 0.01 1 264 . 27 PHE HE2 H 7.06 0.01 1 265 . 27 PHE CD1 C 130.1 0.5 1 266 . 27 PHE CE1 C 129.7 0.5 1 267 . 27 PHE CZ C 126.8 0.5 1 268 . 27 PHE HZ H 6.94 0.01 1 269 . 28 LEU N N 119.0 0.5 1 270 . 28 LEU H H 7.93 0.01 1 271 . 28 LEU CA C 55.4 0.5 1 272 . 28 LEU HA H 4.33 0.01 1 273 . 28 LEU CB C 40.6 0.5 1 274 . 28 LEU HB2 H 1.50 0.01 2 275 . 28 LEU HB3 H 1.81 0.01 2 276 . 28 LEU CG C 27.0 0.5 1 277 . 28 LEU HG H 1.53 0.01 1 278 . 28 LEU HD1 H 0.90 0.01 2 279 . 28 LEU HD2 H 0.84 0.01 2 280 . 28 LEU CD1 C 23.9 0.5 1 281 . 28 LEU CD2 C 24.7 0.5 1 282 . 29 GLY N N 111.7 0.5 1 283 . 29 GLY H H 8.42 0.01 1 284 . 29 GLY CA C 45.3 0.5 1 285 . 29 GLY HA2 H 4.12 0.01 2 286 . 29 GLY HA3 H 3.86 0.01 2 287 . 30 GLY N N 108.0 0.5 1 288 . 30 GLY H H 7.65 0.01 1 289 . 30 GLY CA C 46.2 0.5 1 290 . 30 GLY HA2 H 4.06 0.01 2 291 . 30 GLY HA3 H 4.10 0.01 2 292 . 31 ILE N N 118.5 0.5 1 293 . 31 ILE H H 7.17 0.01 1 294 . 31 ILE CA C 58.5 0.5 1 295 . 31 ILE HA H 4.44 0.01 1 296 . 31 ILE CB C 41.1 0.5 1 297 . 31 ILE HB H 1.39 0.01 1 298 . 31 ILE HG2 H 0.55 0.01 1 299 . 31 ILE CG2 C 16.9 0.5 1 300 . 31 ILE CG1 C 27.1 0.5 1 301 . 31 ILE HG12 H 0.71 0.01 2 302 . 31 ILE HG13 H 0.94 0.01 2 303 . 31 ILE HD1 H 0.29 0.01 1 304 . 31 ILE CD1 C 12.7 0.5 1 305 . 32 ASP N N 127.1 0.5 1 306 . 32 ASP H H 8.81 0.01 1 307 . 32 ASP CA C 54.9 0.5 1 308 . 32 ASP HA H 4.50 0.01 1 309 . 32 ASP CB C 43.2 0.5 1 310 . 32 ASP HB2 H 2.36 0.01 2 311 . 32 ASP HB3 H 3.05 0.01 2 312 . 33 LYS N N 126.5 0.5 1 313 . 33 LYS H H 8.61 0.01 1 314 . 33 LYS CA C 57.8 0.5 1 315 . 33 LYS HA H 3.95 0.01 1 316 . 33 LYS CB C 32.7 0.5 1 317 . 33 LYS HB2 H 1.95 0.01 2 318 . 33 LYS HB3 H 1.86 0.01 2 319 . 33 LYS CG C 24.2 0.5 1 320 . 33 LYS HG2 H 1.58 0.01 2 321 . 33 LYS HG3 H 1.35 0.01 2 322 . 33 LYS CD C 29.6 0.5 1 323 . 33 LYS HD2 H 1.65 0.01 2 324 . 33 LYS HD3 H 1.78 0.01 2 325 . 33 LYS CE C 41.7 0.5 1 326 . 33 LYS HE2 H 3.04 0.01 1 327 . 33 LYS HE3 H 3.04 0.01 1 328 . 34 GLU N N 115.6 0.5 1 329 . 34 GLU H H 8.48 0.01 1 330 . 34 GLU CA C 56.8 0.5 1 331 . 34 GLU HA H 4.38 0.01 1 332 . 34 GLU CB C 30.5 0.5 1 333 . 34 GLU HB2 H 2.04 0.01 2 334 . 34 GLU HB3 H 2.09 0.01 2 335 . 34 GLU CG C 36.3 0.5 1 336 . 34 GLU HG2 H 2.20 0.01 2 337 . 34 GLU HG3 H 2.30 0.01 2 338 . 35 THR N N 104.9 0.5 1 339 . 35 THR H H 7.80 0.01 1 340 . 35 THR CA C 61.5 0.5 1 341 . 35 THR HA H 4.42 0.01 1 342 . 35 THR CB C 71.6 0.5 1 343 . 35 THR HB H 4.33 0.01 1 344 . 35 THR HG2 H 1.18 0.01 1 345 . 35 THR CG2 C 20.9 0.5 1 346 . 36 GLY N N 110.7 0.5 1 347 . 36 GLY H H 8.45 0.01 1 348 . 36 GLY CA C 45.9 0.5 1 349 . 36 GLY HA2 H 3.48 0.01 2 350 . 36 GLY HA3 H 4.09 0.01 2 351 . 37 ILE N N 119.1 0.5 1 352 . 37 ILE H H 7.40 0.01 1 353 . 37 ILE CA C 60.6 0.5 1 354 . 37 ILE HA H 4.31 0.01 1 355 . 37 ILE CB C 37.9 0.5 1 356 . 37 ILE HB H 1.65 0.01 1 357 . 37 ILE HG2 H 0.64 0.01 1 358 . 37 ILE CG2 C 17.5 0.5 1 359 . 37 ILE CG1 C 28.7 0.5 1 360 . 37 ILE HG12 H 0.97 0.01 2 361 . 37 ILE HG13 H 1.41 0.01 2 362 . 37 ILE HD1 H 0.76 0.01 1 363 . 37 ILE CD1 C 11.3 0.5 1 364 . 38 VAL N N 126.9 0.5 1 365 . 38 VAL H H 8.68 0.01 1 366 . 38 VAL CA C 64.1 0.5 1 367 . 38 VAL HA H 3.86 0.01 1 368 . 38 VAL CB C 35.0 0.5 1 369 . 38 VAL HB H 2.34 0.01 1 370 . 38 VAL HG1 H 0.79 0.01 2 371 . 38 VAL HG2 H 0.78 0.01 2 372 . 38 VAL CG1 C 21.7 0.5 1 373 . 38 VAL CG2 C 21.0 0.5 1 374 . 39 LYS N N 129.4 0.5 1 375 . 39 LYS H H 8.71 0.01 1 376 . 39 LYS CA C 55.6 0.5 1 377 . 39 LYS HA H 4.36 0.01 1 378 . 39 LYS CB C 33.2 0.5 1 379 . 39 LYS HB2 H 1.53 0.01 2 380 . 39 LYS HB3 H 1.91 0.01 2 381 . 39 LYS CG C 24.1 0.5 1 382 . 39 LYS HG2 H 1.32 0.01 2 383 . 39 LYS HG3 H 1.47 0.01 2 384 . 39 LYS CD C 28.3 0.5 1 385 . 39 LYS HD2 H 1.56 0.01 2 386 . 39 LYS HD3 H 1.61 0.01 2 387 . 39 LYS CE C 41.3 0.5 1 388 . 39 LYS HE2 H 2.90 0.01 2 389 . 39 LYS HE3 H 2.93 0.01 2 390 . 40 GLU N N 120.7 0.5 1 391 . 40 GLU H H 7.15 0.01 1 392 . 40 GLU CA C 56.0 0.5 1 393 . 40 GLU HA H 4.10 0.01 1 394 . 40 GLU CB C 30.9 0.5 1 395 . 40 GLU HB2 H 2.02 0.01 2 396 . 40 GLU HB3 H 1.79 0.01 2 397 . 40 GLU CG C 35.2 0.5 1 398 . 40 GLU HG2 H 2.15 0.01 2 399 . 40 GLU HG3 H 2.34 0.01 2 400 . 41 ASP N N 122.9 0.5 1 401 . 41 ASP H H 8.70 0.01 1 402 . 41 ASP CA C 55.4 0.5 1 403 . 41 ASP HA H 4.56 0.01 1 404 . 41 ASP CB C 39.4 0.5 1 405 . 41 ASP HB2 H 2.62 0.01 2 406 . 41 ASP HB3 H 2.75 0.01 2 407 . 42 CYS N N 118.9 0.5 1 408 . 42 CYS H H 7.68 0.01 1 409 . 42 CYS CA C 56.7 0.5 1 410 . 42 CYS HA H 5.05 0.01 1 411 . 42 CYS CB C 28.8 0.5 1 412 . 42 CYS HB2 H 2.93 0.01 2 413 . 42 CYS HB3 H 3.35 0.01 2 414 . 43 GLU N N 120.6 0.5 1 415 . 43 GLU H H 11.19 0.01 1 416 . 43 GLU CA C 59.1 0.5 1 417 . 43 GLU HA H 4.39 0.01 1 418 . 43 GLU CB C 29.7 0.5 1 419 . 43 GLU HB2 H 2.18 0.01 2 420 . 43 GLU HB3 H 2.31 0.01 2 421 . 43 GLU CG C 36.4 0.5 1 422 . 43 GLU HG2 H 2.49 0.01 2 423 . 43 GLU HG3 H 2.58 0.01 2 424 . 44 ILE N N 108.6 0.5 1 425 . 44 ILE H H 7.27 0.01 1 426 . 44 ILE CA C 59.9 0.5 1 427 . 44 ILE HA H 4.67 0.01 1 428 . 44 ILE CB C 37.5 0.5 1 429 . 44 ILE HB H 2.08 0.01 1 430 . 44 ILE HG2 H 0.81 0.01 1 431 . 44 ILE CG2 C 18.0 0.5 1 432 . 44 ILE CG1 C 27.9 0.5 1 433 . 44 ILE HG12 H 0.90 0.01 2 434 . 44 ILE HG13 H 1.20 0.01 2 435 . 44 ILE HD1 H 0.55 0.01 1 436 . 44 ILE CD1 C 13.7 0.5 1 437 . 45 LYS N N 124.2 0.5 1 438 . 45 LYS H H 7.14 0.01 1 439 . 45 LYS CA C 58.6 0.5 1 440 . 45 LYS HA H 3.69 0.01 1 441 . 45 LYS CB C 32.2 0.5 1 442 . 45 LYS HB2 H 2.35 0.01 2 443 . 45 LYS HB3 H 1.82 0.01 2 444 . 45 LYS CG C 24.7 0.5 1 445 . 45 LYS HG2 H 1.29 0.01 2 446 . 45 LYS HG3 H 1.71 0.01 2 447 . 45 LYS CD C 29.8 0.5 1 448 . 45 LYS HD2 H 1.68 0.01 2 449 . 45 LYS HD3 H 1.73 0.01 2 450 . 45 LYS CE C 42.0 0.5 1 451 . 45 LYS HE2 H 2.97 0.01 1 452 . 45 LYS HE3 H 2.97 0.01 1 453 . 46 GLY N N 114.9 0.5 1 454 . 46 GLY H H 9.19 0.01 1 455 . 46 GLY CA C 45.0 0.5 1 456 . 46 GLY HA2 H 4.43 0.01 2 457 . 46 GLY HA3 H 3.46 0.01 2 458 . 47 GLU N N 119.3 0.5 1 459 . 47 GLU H H 8.08 0.01 1 460 . 47 GLU CA C 54.7 0.5 1 461 . 47 GLU HA H 4.43 0.01 1 462 . 47 GLU CB C 30.6 0.5 1 463 . 47 GLU HB2 H 2.06 0.01 2 464 . 47 GLU HB3 H 2.02 0.01 2 465 . 47 GLU CG C 35.1 0.5 1 466 . 47 GLU HG2 H 2.21 0.01 2 467 . 47 GLU HG3 H 2.34 0.01 2 468 . 48 SER N N 113.1 0.5 1 469 . 48 SER H H 8.75 0.01 1 470 . 48 SER CA C 55.9 0.5 1 471 . 48 SER HA H 4.87 0.01 1 472 . 48 SER CB C 63.2 0.5 1 473 . 48 SER HB2 H 3.77 0.01 1 474 . 48 SER HB3 H 3.77 0.01 1 475 . 49 VAL N N 118.6 0.5 1 476 . 49 VAL H H 8.50 0.01 1 477 . 49 VAL CA C 61.3 0.5 1 478 . 49 VAL HA H 4.02 0.01 1 479 . 49 VAL CB C 31.6 0.5 1 480 . 49 VAL HB H 2.31 0.01 1 481 . 49 VAL HG1 H 0.89 0.01 2 482 . 49 VAL HG2 H 1.04 0.01 2 483 . 49 VAL CG1 C 22.0 0.5 1 484 . 49 VAL CG2 C 18.1 0.5 1 485 . 50 ALA N N 123.1 0.5 1 486 . 50 ALA H H 7.95 0.01 1 487 . 50 ALA CA C 52.8 0.5 1 488 . 50 ALA HA H 3.49 0.01 1 489 . 50 ALA HB H 1.27 0.01 1 490 . 50 ALA CB C 18.5 0.5 1 491 . 51 GLY N N 110.6 0.5 1 492 . 51 GLY H H 8.62 0.01 1 493 . 51 GLY CA C 46.4 0.5 1 494 . 51 GLY HA2 H 3.85 0.01 2 495 . 51 GLY HA3 H 4.17 0.01 2 496 . 52 ARG N N 117.4 0.5 1 497 . 52 ARG H H 7.92 0.01 1 498 . 52 ARG CA C 53.3 0.5 1 499 . 52 ARG HA H 4.84 0.01 1 500 . 52 ARG CB C 31.8 0.5 1 501 . 52 ARG HB2 H 1.83 0.01 2 502 . 52 ARG HB3 H 1.72 0.01 2 503 . 52 ARG CG C 27.0 0.5 1 504 . 52 ARG HG2 H 1.63 0.01 2 505 . 52 ARG HG3 H 1.72 0.01 2 506 . 52 ARG CD C 41.7 0.5 1 507 . 52 ARG HD2 H 3.14 0.01 2 508 . 52 ARG HD3 H 3.23 0.01 2 509 . 52 ARG NE N 111.6 0.5 1 510 . 52 ARG HE H 6.48 0.01 1 511 . 53 ILE N N 121.1 0.5 1 512 . 53 ILE H H 8.16 0.01 1 513 . 53 ILE CA C 58.3 0.5 1 514 . 53 ILE HA H 4.36 0.01 1 515 . 53 ILE CB C 35.0 0.5 1 516 . 53 ILE HB H 1.72 0.01 1 517 . 53 ILE HG2 H 0.49 0.01 1 518 . 53 ILE CG2 C 16.5 0.5 1 519 . 53 ILE CG1 C 25.7 0.5 1 520 . 53 ILE HG12 H 1.40 0.01 2 521 . 53 ILE HG13 H 1.08 0.01 2 522 . 53 ILE HD1 H 0.41 0.01 1 523 . 53 ILE CD1 C 11.1 0.5 1 524 . 54 LEU N N 130.8 0.5 1 525 . 54 LEU H H 8.47 0.01 1 526 . 54 LEU CA C 54.9 0.5 1 527 . 54 LEU HA H 4.92 0.01 1 528 . 54 LEU CB C 43.9 0.5 1 529 . 54 LEU HB2 H 1.41 0.01 2 530 . 54 LEU HB3 H 2.12 0.01 2 531 . 54 LEU CG C 27.0 0.5 1 532 . 54 LEU HG H 1.86 0.01 1 533 . 54 LEU HD1 H 0.83 0.01 2 534 . 54 LEU HD2 H 0.82 0.01 2 535 . 54 LEU CD1 C 22.3 0.5 1 536 . 54 LEU CD2 C 25.7 0.5 1 537 . 55 VAL N N 127.1 0.5 1 538 . 55 VAL H H 8.99 0.01 1 539 . 55 VAL CA C 61.3 0.5 1 540 . 55 VAL HA H 5.06 0.01 1 541 . 55 VAL CB C 33.7 0.5 1 542 . 55 VAL HB H 2.18 0.01 1 543 . 55 VAL HG1 H 1.01 0.01 2 544 . 55 VAL HG2 H 0.92 0.01 2 545 . 55 VAL CG1 C 22.1 0.5 1 546 . 55 VAL CG2 C 20.1 0.5 1 547 . 56 PHE N N 120.0 0.5 1 548 . 56 PHE H H 8.41 0.01 1 549 . 56 PHE CA C 54.5 0.5 1 550 . 56 PHE HA H 5.68 0.01 1 551 . 56 PHE CB C 38.1 0.5 1 552 . 56 PHE HB2 H 3.51 0.01 2 553 . 56 PHE HB3 H 3.33 0.01 2 554 . 56 PHE HD1 H 7.25 0.01 1 555 . 56 PHE HD2 H 7.25 0.01 1 556 . 56 PHE HE1 H 7.11 0.01 1 557 . 56 PHE HE2 H 7.11 0.01 1 558 . 56 PHE CD1 C 132.4 0.5 1 559 . 56 PHE CE1 C 129.9 0.5 1 560 . 56 PHE CZ C 128.9 0.5 1 561 . 56 PHE HZ H 6.96 0.01 1 562 . 57 PRO CD C 49.8 0.5 1 563 . 57 PRO CA C 65.6 0.5 1 564 . 57 PRO HA H 3.72 0.01 1 565 . 57 PRO CB C 30.7 0.5 1 566 . 57 PRO HB2 H 1.40 0.01 2 567 . 57 PRO HB3 H 1.78 0.01 2 568 . 57 PRO CG C 28.0 0.5 1 569 . 57 PRO HG2 H 0.88 0.01 2 570 . 57 PRO HG3 H 1.46 0.01 2 571 . 57 PRO HD2 H 3.35 0.01 2 572 . 57 PRO HD3 H 3.91 0.01 2 573 . 58 GLY N N 101.2 0.5 1 574 . 58 GLY H H 6.60 0.01 1 575 . 58 GLY CA C 44.5 0.5 1 576 . 58 GLY HA2 H 3.52 0.01 2 577 . 58 GLY HA3 H 4.52 0.01 2 578 . 59 GLY N N 106.7 0.5 1 579 . 59 GLY H H 8.97 0.01 1 580 . 59 GLY CA C 44.0 0.5 1 581 . 59 GLY HA2 H 3.93 0.01 2 582 . 59 GLY HA3 H 5.29 0.01 2 583 . 60 LYS CA C 55.2 0.5 1 584 . 60 LYS HA H 4.54 0.01 1 585 . 60 LYS CB C 34.2 0.5 1 586 . 60 LYS HB2 H 2.03 0.01 2 587 . 60 LYS HB3 H 1.52 0.01 2 588 . 60 LYS CG C 25.5 0.5 1 589 . 60 LYS HG2 H 1.19 0.01 1 590 . 60 LYS HG3 H 1.19 0.01 1 591 . 60 LYS CD C 29.3 0.5 1 592 . 60 LYS HD2 H 1.64 0.01 1 593 . 60 LYS HD3 H 1.64 0.01 1 594 . 60 LYS CE C 41.7 0.5 1 595 . 60 LYS HE2 H 2.90 0.01 1 596 . 60 LYS HE3 H 2.90 0.01 1 597 . 61 GLY N N 112.5 0.5 1 598 . 61 GLY H H 9.60 0.01 1 599 . 61 GLY CA C 45.4 0.5 1 600 . 61 GLY HA2 H 4.15 0.01 2 601 . 61 GLY HA3 H 3.76 0.01 2 602 . 62 SER N N 115.9 0.5 1 603 . 62 SER H H 8.53 0.01 1 604 . 62 SER CA C 58.7 0.5 1 605 . 62 SER HA H 4.47 0.01 1 606 . 62 SER CB C 63.7 0.5 1 607 . 62 SER HB2 H 4.01 0.01 1 608 . 62 SER HB3 H 4.01 0.01 1 609 . 63 THR N N 114.8 0.5 1 610 . 63 THR H H 8.59 0.01 1 611 . 63 THR CA C 62.4 0.5 1 612 . 63 THR HA H 4.35 0.01 1 613 . 63 THR CB C 69.0 0.5 1 614 . 63 THR HB H 4.42 0.01 1 615 . 63 THR HG2 H 1.26 0.01 1 616 . 63 THR CG2 C 21.9 0.5 1 617 . 64 VAL N N 119.0 0.5 1 618 . 64 VAL H H 7.74 0.01 1 619 . 64 VAL CA C 61.1 0.5 1 620 . 64 VAL HA H 4.42 0.01 1 621 . 64 VAL CB C 33.8 0.5 1 622 . 64 VAL HB H 2.10 0.01 1 623 . 64 VAL HG1 H 1.01 0.01 2 624 . 64 VAL HG2 H 0.94 0.01 2 625 . 64 VAL CG1 C 21.0 0.5 1 626 . 64 VAL CG2 C 20.1 0.5 1 627 . 65 GLY N N 108.7 0.5 1 628 . 65 GLY H H 8.53 0.01 1 629 . 65 GLY CA C 45.4 0.5 1 630 . 65 GLY HA2 H 4.30 0.01 2 631 . 65 GLY HA3 H 3.71 0.01 2 632 . 66 SER N N 117.7 0.5 1 633 . 66 SER H H 8.31 0.01 1 634 . 66 SER CA C 60.9 0.5 1 635 . 66 SER HA H 4.19 0.01 1 636 . 66 SER CB C 62.8 0.5 1 637 . 66 SER HB2 H 3.79 0.01 2 638 . 66 SER HB3 H 3.74 0.01 2 639 . 67 TYR N N 116.7 0.5 1 640 . 67 TYR H H 7.92 0.01 1 641 . 67 TYR CA C 58.7 0.5 1 642 . 67 TYR HA H 4.39 0.01 1 643 . 67 TYR CB C 37.3 0.5 1 644 . 67 TYR HB2 H 3.14 0.01 1 645 . 67 TYR HB3 H 3.14 0.01 1 646 . 67 TYR HD1 H 7.14 0.01 1 647 . 67 TYR HD2 H 7.14 0.01 1 648 . 67 TYR HE1 H 6.80 0.01 1 649 . 67 TYR HE2 H 6.80 0.01 1 650 . 67 TYR CD1 C 132.0 0.5 1 651 . 67 TYR CE1 C 117.6 0.5 1 652 . 68 VAL N N 122.4 0.5 1 653 . 68 VAL H H 7.64 0.01 1 654 . 68 VAL CA C 66.4 0.5 1 655 . 68 VAL HA H 3.58 0.01 1 656 . 68 VAL CB C 31.5 0.5 1 657 . 68 VAL HB H 2.07 0.01 1 658 . 68 VAL HG1 H 0.90 0.01 2 659 . 68 VAL HG2 H 1.00 0.01 2 660 . 68 VAL CG1 C 19.9 0.5 1 661 . 68 VAL CG2 C 20.9 0.5 1 662 . 69 LEU N N 117.1 0.5 1 663 . 69 LEU H H 7.82 0.01 1 664 . 69 LEU CA C 58.7 0.5 1 665 . 69 LEU HA H 3.85 0.01 1 666 . 69 LEU CB C 40.8 0.5 1 667 . 69 LEU HB2 H 1.54 0.01 2 668 . 69 LEU HB3 H 1.12 0.01 2 669 . 69 LEU CG C 27.8 0.5 1 670 . 69 LEU HG H 1.43 0.01 1 671 . 69 LEU HD1 H 0.71 0.01 2 672 . 69 LEU HD2 H 0.63 0.01 2 673 . 69 LEU CD1 C 25.1 0.5 1 674 . 69 LEU CD2 C 23.4 0.5 1 675 . 70 LEU N N 118.8 0.5 1 676 . 70 LEU H H 7.53 0.01 1 677 . 70 LEU CA C 57.6 0.5 1 678 . 70 LEU HA H 4.03 0.01 1 679 . 70 LEU CB C 41.9 0.5 1 680 . 70 LEU HB2 H 1.53 0.01 2 681 . 70 LEU HB3 H 1.94 0.01 2 682 . 70 LEU CG C 27.0 0.5 1 683 . 70 LEU HG H 1.64 0.01 1 684 . 70 LEU HD1 H 0.95 0.01 2 685 . 70 LEU HD2 H 0.98 0.01 2 686 . 70 LEU CD1 C 23.8 0.5 1 687 . 70 LEU CD2 C 25.1 0.5 1 688 . 71 ASN N N 119.4 0.5 1 689 . 71 ASN H H 8.12 0.01 1 690 . 71 ASN CA C 56.8 0.5 1 691 . 71 ASN HA H 4.37 0.01 1 692 . 71 ASN CB C 38.9 0.5 1 693 . 71 ASN HB2 H 2.85 0.01 1 694 . 71 ASN HB3 H 2.85 0.01 1 695 . 71 ASN ND2 N 113.4 0.5 1 696 . 71 ASN HD21 H 7.55 0.01 2 697 . 71 ASN HD22 H 7.16 0.01 2 698 . 72 LEU N N 117.4 0.5 1 699 . 72 LEU H H 8.46 0.01 1 700 . 72 LEU CA C 57.4 0.5 1 701 . 72 LEU HA H 3.95 0.01 1 702 . 72 LEU CB C 40.4 0.5 1 703 . 72 LEU HB2 H 1.98 0.01 2 704 . 72 LEU HB3 H 1.00 0.01 2 705 . 72 LEU CG C 26.0 0.5 1 706 . 72 LEU HG H 2.01 0.01 1 707 . 72 LEU HD1 H 0.77 0.01 2 708 . 72 LEU HD2 H 0.76 0.01 2 709 . 72 LEU CD1 C 26.5 0.5 1 710 . 72 LEU CD2 C 23.0 0.5 1 711 . 73 ARG N N 119.7 0.5 1 712 . 73 ARG H H 8.05 0.01 1 713 . 73 ARG CA C 58.7 0.5 1 714 . 73 ARG HA H 4.16 0.01 1 715 . 73 ARG CB C 29.0 0.5 1 716 . 73 ARG HB2 H 1.81 0.01 2 717 . 73 ARG HB3 H 2.25 0.01 2 718 . 73 ARG CG C 26.5 0.5 1 719 . 73 ARG HG2 H 1.81 0.01 1 720 . 73 ARG HG3 H 1.81 0.01 1 721 . 73 ARG CD C 42.7 0.5 1 722 . 73 ARG HD2 H 3.20 0.01 2 723 . 73 ARG HD3 H 3.34 0.01 2 724 . 73 ARG NE N 113.0 0.5 1 725 . 73 ARG HE H 7.19 0.01 1 726 . 74 LYS N N 122.2 0.5 1 727 . 74 LYS H H 8.51 0.01 1 728 . 74 LYS CA C 59.1 0.5 1 729 . 74 LYS HA H 4.07 0.01 1 730 . 74 LYS CB C 31.8 0.5 1 731 . 74 LYS HB2 H 1.98 0.01 1 732 . 74 LYS HB3 H 1.98 0.01 1 733 . 74 LYS CG C 24.8 0.5 1 734 . 74 LYS HG2 H 1.50 0.01 2 735 . 74 LYS HG3 H 1.61 0.01 2 736 . 74 LYS CD C 29.2 0.5 1 737 . 74 LYS HD2 H 1.70 0.01 1 738 . 74 LYS HD3 H 1.70 0.01 1 739 . 74 LYS CE C 41.7 0.5 1 740 . 74 LYS HE2 H 2.98 0.01 1 741 . 74 LYS HE3 H 2.98 0.01 1 742 . 75 ASN N N 115.2 0.5 1 743 . 75 ASN H H 7.64 0.01 1 744 . 75 ASN CA C 52.6 0.5 1 745 . 75 ASN HA H 4.84 0.01 1 746 . 75 ASN CB C 39.3 0.5 1 747 . 75 ASN HB2 H 2.75 0.01 2 748 . 75 ASN HB3 H 3.15 0.01 2 749 . 75 ASN ND2 N 112.1 0.5 1 750 . 75 ASN HD21 H 7.51 0.01 2 751 . 75 ASN HD22 H 7.08 0.01 2 752 . 76 GLY N N 109.1 0.5 1 753 . 76 GLY H H 8.03 0.01 1 754 . 76 GLY CA C 46.4 0.5 1 755 . 76 GLY HA2 H 4.16 0.01 2 756 . 76 GLY HA3 H 4.06 0.01 2 757 . 77 VAL N N 111.3 0.5 1 758 . 77 VAL H H 8.16 0.01 1 759 . 77 VAL CA C 59.1 0.5 1 760 . 77 VAL HA H 4.55 0.01 1 761 . 77 VAL CB C 31.1 0.5 1 762 . 77 VAL HB H 2.43 0.01 1 763 . 77 VAL HG1 H 0.71 0.01 2 764 . 77 VAL HG2 H 0.54 0.01 2 765 . 77 VAL CG1 C 20.9 0.5 1 766 . 77 VAL CG2 C 19.6 0.5 1 767 . 78 ALA N N 119.0 0.5 1 768 . 78 ALA H H 7.53 0.01 1 769 . 78 ALA CA C 50.4 0.5 1 770 . 78 ALA HA H 4.22 0.01 1 771 . 78 ALA HB H 1.26 0.01 1 772 . 78 ALA CB C 16.2 0.5 1 773 . 79 PRO CD C 49.0 0.5 1 774 . 79 PRO CA C 62.6 0.5 1 775 . 79 PRO HA H 5.16 0.01 1 776 . 79 PRO CB C 31.9 0.5 1 777 . 79 PRO HB2 H 2.12 0.01 2 778 . 79 PRO HB3 H 2.36 0.01 2 779 . 79 PRO CG C 26.6 0.5 1 780 . 79 PRO HG2 H 1.78 0.01 2 781 . 79 PRO HG3 H 1.85 0.01 2 782 . 79 PRO HD2 H 3.49 0.01 2 783 . 79 PRO HD3 H 3.53 0.01 2 784 . 80 LYS N N 118.8 0.5 1 785 . 80 LYS H H 8.81 0.01 1 786 . 80 LYS CA C 57.8 0.5 1 787 . 80 LYS HA H 4.05 0.01 1 788 . 80 LYS CB C 35.0 0.5 1 789 . 80 LYS HB2 H 1.18 0.01 2 790 . 80 LYS HB3 H 1.45 0.01 2 791 . 80 LYS CG C 27.0 0.5 1 792 . 80 LYS HG2 H 1.46 0.01 2 793 . 80 LYS HG3 H 1.40 0.01 2 794 . 80 LYS CD C 30.3 0.5 1 795 . 80 LYS HD2 H 1.60 0.01 2 796 . 80 LYS HD3 H 1.72 0.01 2 797 . 80 LYS CE C 41.7 0.5 1 798 . 80 LYS HE2 H 3.18 0.01 1 799 . 80 LYS HE3 H 3.18 0.01 1 800 . 81 ALA N N 110.7 0.5 1 801 . 81 ALA H H 7.56 0.01 1 802 . 81 ALA CA C 51.0 0.5 1 803 . 81 ALA HA H 4.70 0.01 1 804 . 81 ALA HB H 1.25 0.01 1 805 . 81 ALA CB C 22.5 0.5 1 806 . 82 ILE N N 119.3 0.5 1 807 . 82 ILE H H 8.60 0.01 1 808 . 82 ILE CA C 60.2 0.5 1 809 . 82 ILE HA H 5.05 0.01 1 810 . 82 ILE CB C 42.5 0.5 1 811 . 82 ILE HB H 1.50 0.01 1 812 . 82 ILE HG2 H 0.74 0.01 1 813 . 82 ILE CG2 C 18.9 0.5 1 814 . 82 ILE CG1 C 28.3 0.5 1 815 . 82 ILE HG12 H 1.05 0.01 2 816 . 82 ILE HG13 H 1.52 0.01 2 817 . 82 ILE HD1 H 0.90 0.01 1 818 . 82 ILE CD1 C 15.1 0.5 1 819 . 83 ILE N N 125.3 0.5 1 820 . 83 ILE H H 8.87 0.01 1 821 . 83 ILE CA C 59.8 0.5 1 822 . 83 ILE HA H 4.57 0.01 1 823 . 83 ILE CB C 40.5 0.5 1 824 . 83 ILE HB H 1.70 0.01 1 825 . 83 ILE HG2 H 0.61 0.01 1 826 . 83 ILE CG2 C 17.8 0.5 1 827 . 83 ILE CG1 C 26.0 0.5 1 828 . 83 ILE HG12 H 0.91 0.01 2 829 . 83 ILE HG13 H 1.26 0.01 2 830 . 83 ILE HD1 H 0.53 0.01 1 831 . 83 ILE CD1 C 15.8 0.5 1 832 . 84 ASN N N 121.5 0.5 1 833 . 84 ASN H H 8.29 0.01 1 834 . 84 ASN CA C 50.0 0.5 1 835 . 84 ASN HA H 6.00 0.01 1 836 . 84 ASN CB C 43.5 0.5 1 837 . 84 ASN HB2 H 1.89 0.01 2 838 . 84 ASN HB3 H 2.58 0.01 2 839 . 84 ASN ND2 N 102.6 0.5 1 840 . 84 ASN HD21 H 6.48 0.01 2 841 . 84 ASN HD22 H 3.70 0.01 2 842 . 85 LYS N N 121.9 0.5 1 843 . 85 LYS H H 8.44 0.01 1 844 . 85 LYS CA C 58.2 0.5 1 845 . 85 LYS HA H 4.89 0.01 1 846 . 85 LYS CB C 32.8 0.5 1 847 . 85 LYS HB2 H 1.71 0.01 2 848 . 85 LYS HB3 H 1.32 0.01 2 849 . 85 LYS CG C 25.5 0.5 1 850 . 85 LYS HG2 H 1.14 0.01 1 851 . 85 LYS HG3 H 1.14 0.01 1 852 . 85 LYS CD C 29.1 0.5 1 853 . 85 LYS HD2 H 1.43 0.01 2 854 . 85 LYS HD3 H 1.39 0.01 2 855 . 85 LYS CE C 41.4 0.5 1 856 . 85 LYS HE2 H 2.42 0.01 1 857 . 85 LYS HE3 H 2.42 0.01 1 858 . 86 LYS N N 116.1 0.5 1 859 . 86 LYS H H 7.22 0.01 1 860 . 86 LYS CA C 55.2 0.5 1 861 . 86 LYS HA H 4.41 0.01 1 862 . 86 LYS CB C 34.2 0.5 1 863 . 86 LYS HB2 H 1.80 0.01 2 864 . 86 LYS HB3 H 1.64 0.01 2 865 . 86 LYS CG C 24.5 0.5 1 866 . 86 LYS HG2 H 1.41 0.01 1 867 . 86 LYS HG3 H 1.41 0.01 1 868 . 86 LYS CD C 28.8 0.5 1 869 . 86 LYS HD2 H 1.68 0.01 2 870 . 86 LYS HD3 H 1.72 0.01 2 871 . 86 LYS CE C 42.0 0.5 1 872 . 86 LYS HE2 H 3.00 0.01 1 873 . 86 LYS HE3 H 3.00 0.01 1 874 . 87 THR N N 123.3 0.5 1 875 . 87 THR H H 10.01 0.01 1 876 . 87 THR CA C 62.0 0.5 1 877 . 87 THR HA H 4.38 0.01 1 878 . 87 THR CB C 69.7 0.5 1 879 . 87 THR HB H 3.90 0.01 1 880 . 87 THR HG2 H 1.16 0.01 1 881 . 87 THR CG2 C 19.8 0.5 1 882 . 88 GLU N N 117.9 0.5 1 883 . 88 GLU H H 8.05 0.01 1 884 . 88 GLU CA C 53.6 0.5 1 885 . 88 GLU HA H 4.95 0.01 1 886 . 88 GLU CB C 32.0 0.5 1 887 . 88 GLU HB2 H 2.08 0.01 2 888 . 88 GLU HB3 H 2.32 0.01 2 889 . 88 GLU CG C 34.6 0.5 1 890 . 88 GLU HG2 H 2.31 0.01 2 891 . 88 GLU HG3 H 2.36 0.01 2 892 . 89 THR N N 119.4 0.5 1 893 . 89 THR H H 8.67 0.01 1 894 . 89 THR CA C 67.3 0.5 1 895 . 89 THR HA H 3.80 0.01 1 896 . 89 THR CB C 68.6 0.5 1 897 . 89 THR HB H 4.11 0.01 1 898 . 89 THR HG2 H 1.15 0.01 1 899 . 89 THR CG2 C 22.5 0.5 1 900 . 90 ILE N N 114.9 0.5 1 901 . 90 ILE H H 8.69 0.01 1 902 . 90 ILE CA C 64.6 0.5 1 903 . 90 ILE HA H 3.98 0.01 1 904 . 90 ILE CB C 37.5 0.5 1 905 . 90 ILE HB H 1.71 0.01 1 906 . 90 ILE HG2 H 0.81 0.01 1 907 . 90 ILE CG2 C 18.1 0.5 1 908 . 90 ILE CG1 C 27.0 0.5 1 909 . 90 ILE HG12 H 1.30 0.01 2 910 . 90 ILE HG13 H 1.40 0.01 2 911 . 90 ILE HD1 H 0.79 0.01 1 912 . 90 ILE CD1 C 14.1 0.5 1 913 . 91 ILE N N 120.6 0.5 1 914 . 91 ILE H H 7.05 0.01 1 915 . 91 ILE CA C 64.0 0.5 1 916 . 91 ILE HA H 3.62 0.01 1 917 . 91 ILE CB C 37.3 0.5 1 918 . 91 ILE HB H 2.08 0.01 1 919 . 91 ILE HG2 H 0.93 0.01 1 920 . 91 ILE CG2 C 17.6 0.5 1 921 . 91 ILE CG1 C 28.7 0.5 1 922 . 91 ILE HG12 H 0.88 0.01 2 923 . 91 ILE HG13 H 1.78 0.01 2 924 . 91 ILE HD1 H 0.98 0.01 1 925 . 91 ILE CD1 C 13.1 0.5 1 926 . 92 ALA N N 122.7 0.5 1 927 . 92 ALA H H 7.93 0.01 1 928 . 92 ALA CA C 55.3 0.5 1 929 . 92 ALA HA H 3.82 0.01 1 930 . 92 ALA HB H 1.28 0.01 1 931 . 92 ALA CB C 18.6 0.5 1 932 . 93 VAL N N 118.1 0.5 1 933 . 93 VAL H H 8.87 0.01 1 934 . 93 VAL CA C 66.3 0.5 1 935 . 93 VAL HA H 3.52 0.01 1 936 . 93 VAL CB C 32.0 0.5 1 937 . 93 VAL HB H 2.01 0.01 1 938 . 93 VAL HG1 H 0.91 0.01 2 939 . 93 VAL HG2 H 0.99 0.01 2 940 . 93 VAL CG1 C 21.0 0.5 1 941 . 93 VAL CG2 C 23.3 0.5 1 942 . 94 GLY N N 106.6 0.5 1 943 . 94 GLY H H 7.67 0.01 1 944 . 94 GLY CA C 48.2 0.5 1 945 . 94 GLY HA2 H 3.88 0.01 1 946 . 94 GLY HA3 H 3.88 0.01 1 947 . 95 ALA N N 124.2 0.5 1 948 . 95 ALA H H 9.07 0.01 1 949 . 95 ALA CA C 55.5 0.5 1 950 . 95 ALA HA H 3.85 0.01 1 951 . 95 ALA HB H 1.51 0.01 1 952 . 95 ALA CB C 18.0 0.5 1 953 . 96 ALA N N 120.5 0.5 1 954 . 96 ALA H H 8.01 0.01 1 955 . 96 ALA CA C 54.7 0.5 1 956 . 96 ALA HA H 4.16 0.01 1 957 . 96 ALA HB H 1.54 0.01 1 958 . 96 ALA CB C 18.4 0.5 1 959 . 97 MET N N 116.4 0.5 1 960 . 97 MET H H 8.22 0.01 1 961 . 97 MET CA C 58.6 0.5 1 962 . 97 MET HA H 4.16 0.01 1 963 . 97 MET CB C 33.7 0.5 1 964 . 97 MET HB2 H 2.19 0.01 2 965 . 97 MET HB3 H 2.09 0.01 2 966 . 97 MET CG C 31.8 0.5 1 967 . 97 MET HG2 H 2.57 0.01 2 968 . 97 MET HG3 H 2.85 0.01 2 969 . 97 MET HE H 1.83 0.01 1 970 . 97 MET CE C 16.3 0.5 1 971 . 98 ALA N N 117.4 0.5 1 972 . 98 ALA H H 7.93 0.01 1 973 . 98 ALA CA C 51.6 0.5 1 974 . 98 ALA HA H 4.26 0.01 1 975 . 98 ALA HB H 1.22 0.01 1 976 . 98 ALA CB C 19.4 0.5 1 977 . 99 GLU N N 116.5 0.5 1 978 . 99 GLU H H 7.68 0.01 1 979 . 99 GLU CA C 57.1 0.5 1 980 . 99 GLU HA H 3.82 0.01 1 981 . 99 GLU CB C 27.1 0.5 1 982 . 99 GLU HB2 H 2.20 0.01 2 983 . 99 GLU HB3 H 2.16 0.01 2 984 . 99 GLU CG C 36.8 0.5 1 985 . 99 GLU HG2 H 2.17 0.01 1 986 . 99 GLU HG3 H 2.17 0.01 1 987 . 100 ILE N N 119.0 0.5 1 988 . 100 ILE H H 8.26 0.01 1 989 . 100 ILE CA C 57.7 0.5 1 990 . 100 ILE HA H 4.60 0.01 1 991 . 100 ILE CB C 41.5 0.5 1 992 . 100 ILE HB H 1.51 0.01 1 993 . 100 ILE HG2 H 0.72 0.01 1 994 . 100 ILE CG2 C 16.1 0.5 1 995 . 100 ILE CG1 C 26.6 0.5 1 996 . 100 ILE HG12 H 1.01 0.01 2 997 . 100 ILE HG13 H 1.51 0.01 2 998 . 100 ILE HD1 H 0.74 0.01 1 999 . 100 ILE CD1 C 15.2 0.5 1 1000 . 101 PRO CD C 51.0 0.5 1 1001 . 101 PRO CA C 63.3 0.5 1 1002 . 101 PRO HA H 4.18 0.01 1 1003 . 101 PRO CB C 32.0 0.5 1 1004 . 101 PRO HB2 H 1.67 0.01 2 1005 . 101 PRO HB3 H 1.59 0.01 2 1006 . 101 PRO CG C 27.3 0.5 1 1007 . 101 PRO HG2 H 1.77 0.01 2 1008 . 101 PRO HG3 H 1.97 0.01 2 1009 . 101 PRO HD2 H 3.97 0.01 2 1010 . 101 PRO HD3 H 4.20 0.01 2 1011 . 102 LEU N N 127.6 0.5 1 1012 . 102 LEU H H 7.70 0.01 1 1013 . 102 LEU CA C 53.3 0.5 1 1014 . 102 LEU HA H 5.44 0.01 1 1015 . 102 LEU CB C 44.0 0.5 1 1016 . 102 LEU HB2 H 0.99 0.01 2 1017 . 102 LEU HB3 H 1.83 0.01 2 1018 . 102 LEU CG C 28.5 0.5 1 1019 . 102 LEU HG H 1.11 0.01 1 1020 . 102 LEU HD1 H 0.66 0.01 2 1021 . 102 LEU HD2 H 0.81 0.01 2 1022 . 102 LEU CD1 C 23.9 0.5 1 1023 . 102 LEU CD2 C 27.5 0.5 1 1024 . 103 VAL N N 116.4 0.5 1 1025 . 103 VAL H H 8.22 0.01 1 1026 . 103 VAL CA C 57.0 0.5 1 1027 . 103 VAL HA H 5.23 0.01 1 1028 . 103 VAL CB C 35.7 0.5 1 1029 . 103 VAL HB H 1.82 0.01 1 1030 . 103 VAL HG1 H 0.66 0.01 2 1031 . 103 VAL HG2 H 0.52 0.01 2 1032 . 103 VAL CG1 C 22.0 0.5 1 1033 . 103 VAL CG2 C 19.4 0.5 1 1034 . 104 GLU N N 117.7 0.5 1 1035 . 104 GLU H H 8.68 0.01 1 1036 . 104 GLU CA C 53.0 0.5 1 1037 . 104 GLU HA H 5.37 0.01 1 1038 . 104 GLU CB C 32.4 0.5 1 1039 . 104 GLU HB2 H 1.87 0.01 1 1040 . 104 GLU HB3 H 1.87 0.01 1 1041 . 104 GLU CG C 36.9 0.5 1 1042 . 104 GLU HG2 H 1.72 0.01 2 1043 . 104 GLU HG3 H 2.04 0.01 2 1044 . 105 VAL N N 124.8 0.5 1 1045 . 105 VAL H H 8.60 0.01 1 1046 . 105 VAL CA C 61.6 0.5 1 1047 . 105 VAL HA H 4.14 0.01 1 1048 . 105 VAL CB C 33.8 0.5 1 1049 . 105 VAL HB H 1.55 0.01 1 1050 . 105 VAL HG1 H 0.28 0.01 2 1051 . 105 VAL HG2 H 0.69 0.01 2 1052 . 105 VAL CG1 C 22.4 0.5 1 1053 . 105 VAL CG2 C 20.9 0.5 1 1054 . 106 ARG N N 123.1 0.5 1 1055 . 106 ARG H H 8.44 0.01 1 1056 . 106 ARG CA C 55.3 0.5 1 1057 . 106 ARG HA H 4.56 0.01 1 1058 . 106 ARG CB C 30.4 0.5 1 1059 . 106 ARG HB2 H 1.75 0.01 2 1060 . 106 ARG HB3 H 2.02 0.01 2 1061 . 106 ARG CG C 27.2 0.5 1 1062 . 106 ARG HG2 H 1.72 0.01 1 1063 . 106 ARG HG3 H 1.72 0.01 1 1064 . 106 ARG CD C 43.1 0.5 1 1065 . 106 ARG HD2 H 3.22 0.01 1 1066 . 106 ARG HD3 H 3.22 0.01 1 1067 . 106 ARG NE N 113.4 0.5 1 1068 . 106 ARG HE H 7.18 0.01 1 1069 . 107 ASP N N 120.0 0.5 1 1070 . 107 ASP H H 7.36 0.01 1 1071 . 107 ASP CA C 54.0 0.5 1 1072 . 107 ASP HA H 4.67 0.01 1 1073 . 107 ASP CB C 41.4 0.5 1 1074 . 107 ASP HB2 H 2.93 0.01 2 1075 . 107 ASP HB3 H 2.81 0.01 2 1076 . 108 GLU N N 127.9 0.5 1 1077 . 108 GLU H H 9.12 0.01 1 1078 . 108 GLU CA C 58.9 0.5 1 1079 . 108 GLU HA H 4.27 0.01 1 1080 . 108 GLU CB C 29.2 0.5 1 1081 . 108 GLU HB2 H 2.10 0.01 2 1082 . 108 GLU HB3 H 2.21 0.01 2 1083 . 108 GLU CG C 35.9 0.5 1 1084 . 108 GLU HG2 H 2.42 0.01 2 1085 . 108 GLU HG3 H 2.51 0.01 2 1086 . 109 LYS N N 117.6 0.5 1 1087 . 109 LYS H H 8.87 0.01 1 1088 . 109 LYS CA C 58.6 0.5 1 1089 . 109 LYS HA H 4.02 0.01 1 1090 . 109 LYS CB C 31.4 0.5 1 1091 . 109 LYS HB2 H 2.14 0.01 2 1092 . 109 LYS HB3 H 1.92 0.01 2 1093 . 109 LYS CG C 25.2 0.5 1 1094 . 109 LYS HG2 H 1.59 0.01 2 1095 . 109 LYS HG3 H 1.72 0.01 2 1096 . 109 LYS CD C 28.5 0.5 1 1097 . 109 LYS HD2 H 1.83 0.01 1 1098 . 109 LYS HD3 H 1.83 0.01 1 1099 . 109 LYS CE C 41.7 0.5 1 1100 . 109 LYS HE2 H 3.10 0.01 1 1101 . 109 LYS HE3 H 3.10 0.01 1 1102 . 110 PHE N N 117.9 0.5 1 1103 . 110 PHE H H 7.25 0.01 1 1104 . 110 PHE CA C 60.8 0.5 1 1105 . 110 PHE HA H 3.14 0.01 1 1106 . 110 PHE CB C 37.7 0.5 1 1107 . 110 PHE HB2 H 1.41 0.01 2 1108 . 110 PHE HB3 H 2.05 0.01 2 1109 . 110 PHE HD1 H 5.56 0.01 1 1110 . 110 PHE HD2 H 5.56 0.01 1 1111 . 110 PHE HE1 H 6.54 0.01 1 1112 . 110 PHE HE2 H 6.54 0.01 1 1113 . 110 PHE CD1 C 130.6 0.5 1 1114 . 110 PHE CE1 C 129.0 0.5 1 1115 . 110 PHE CZ C 126.4 0.5 1 1116 . 110 PHE HZ H 6.58 0.01 1 1117 . 111 PHE N N 114.7 0.5 1 1118 . 111 PHE H H 6.39 0.01 1 1119 . 111 PHE CA C 60.7 0.5 1 1120 . 111 PHE HA H 3.42 0.01 1 1121 . 111 PHE CB C 38.2 0.5 1 1122 . 111 PHE HB2 H 2.85 0.01 2 1123 . 111 PHE HB3 H 3.06 0.01 2 1124 . 111 PHE HD1 H 7.20 0.01 1 1125 . 111 PHE HD2 H 7.20 0.01 1 1126 . 111 PHE HE1 H 7.15 0.01 1 1127 . 111 PHE HE2 H 7.15 0.01 1 1128 . 111 PHE CD1 C 131.2 0.5 1 1129 . 111 PHE CE1 C 130.3 0.5 1 1130 . 111 PHE CZ C 129.3 0.5 1 1131 . 111 PHE HZ H 7.02 0.01 1 1132 . 112 GLU N N 116.2 0.5 1 1133 . 112 GLU H H 7.62 0.01 1 1134 . 112 GLU CA C 57.3 0.5 1 1135 . 112 GLU HA H 4.07 0.01 1 1136 . 112 GLU CB C 29.9 0.5 1 1137 . 112 GLU HB2 H 2.01 0.01 2 1138 . 112 GLU HB3 H 1.94 0.01 2 1139 . 112 GLU CG C 35.9 0.5 1 1140 . 112 GLU HG2 H 2.24 0.01 2 1141 . 112 GLU HG3 H 2.39 0.01 2 1142 . 113 ALA N N 120.2 0.5 1 1143 . 113 ALA H H 7.07 0.01 1 1144 . 113 ALA CA C 53.2 0.5 1 1145 . 113 ALA HA H 4.21 0.01 1 1146 . 113 ALA HB H 1.28 0.01 1 1147 . 113 ALA CB C 20.3 0.5 1 1148 . 114 VAL N N 118.1 0.5 1 1149 . 114 VAL H H 7.24 0.01 1 1150 . 114 VAL CA C 61.5 0.5 1 1151 . 114 VAL HA H 3.88 0.01 1 1152 . 114 VAL CB C 31.7 0.5 1 1153 . 114 VAL HB H 0.97 0.01 1 1154 . 114 VAL HG1 H 0.23 0.01 2 1155 . 114 VAL HG2 H 0.61 0.01 2 1156 . 114 VAL CG1 C 19.2 0.5 1 1157 . 114 VAL CG2 C 21.8 0.5 1 1158 . 115 LYS N N 125.4 0.5 1 1159 . 115 LYS H H 8.53 0.01 1 1160 . 115 LYS CA C 53.1 0.5 1 1161 . 115 LYS HA H 4.58 0.01 1 1162 . 115 LYS CB C 35.3 0.5 1 1163 . 115 LYS HB2 H 1.63 0.01 1 1164 . 115 LYS HB3 H 1.63 0.01 1 1165 . 115 LYS CG C 23.4 0.5 1 1166 . 115 LYS HG2 H 1.26 0.01 2 1167 . 115 LYS HG3 H 1.42 0.01 2 1168 . 115 LYS CD C 28.4 0.5 1 1169 . 115 LYS HD2 H 1.56 0.01 2 1170 . 115 LYS HD3 H 1.60 0.01 2 1171 . 115 LYS CE C 41.9 0.5 1 1172 . 115 LYS HE2 H 2.97 0.01 1 1173 . 115 LYS HE3 H 2.97 0.01 1 1174 . 116 THR N N 119.7 0.5 1 1175 . 116 THR H H 8.79 0.01 1 1176 . 116 THR CA C 64.8 0.5 1 1177 . 116 THR HA H 3.78 0.01 1 1178 . 116 THR CB C 68.8 0.5 1 1179 . 116 THR HB H 4.04 0.01 1 1180 . 116 THR HG2 H 1.36 0.01 1 1181 . 116 THR HG1 H 6.29 0.01 1 1182 . 116 THR CG2 C 23.3 0.5 1 1183 . 117 GLY N N 116.1 0.5 1 1184 . 117 GLY H H 9.01 0.01 1 1185 . 117 GLY CA C 44.3 0.5 1 1186 . 117 GLY HA2 H 4.59 0.01 2 1187 . 117 GLY HA3 H 3.78 0.01 2 1188 . 118 ASP N N 121.2 0.5 1 1189 . 118 ASP H H 8.14 0.01 1 1190 . 118 ASP CA C 55.1 0.5 1 1191 . 118 ASP HA H 4.63 0.01 1 1192 . 118 ASP CB C 41.0 0.5 1 1193 . 118 ASP HB2 H 2.67 0.01 2 1194 . 118 ASP HB3 H 2.58 0.01 2 1195 . 119 ARG N N 122.0 0.5 1 1196 . 119 ARG H H 8.75 0.01 1 1197 . 119 ARG CA C 55.8 0.5 1 1198 . 119 ARG HA H 4.77 0.01 1 1199 . 119 ARG CB C 30.2 0.5 1 1200 . 119 ARG HB2 H 1.78 0.01 2 1201 . 119 ARG HB3 H 1.92 0.01 2 1202 . 119 ARG CG C 27.5 0.5 1 1203 . 119 ARG HG2 H 1.50 0.01 2 1204 . 119 ARG HG3 H 1.60 0.01 2 1205 . 119 ARG CD C 43.3 0.5 1 1206 . 119 ARG HD2 H 3.15 0.01 1 1207 . 119 ARG HD3 H 3.15 0.01 1 1208 . 119 ARG NE N 113.0 0.5 1 1209 . 119 ARG HE H 7.66 0.01 1 1210 . 120 VAL N N 124.5 0.5 1 1211 . 120 VAL H H 8.92 0.01 1 1212 . 120 VAL CA C 59.4 0.5 1 1213 . 120 VAL HA H 5.26 0.01 1 1214 . 120 VAL CB C 36.3 0.5 1 1215 . 120 VAL HB H 1.72 0.01 1 1216 . 120 VAL HG1 H 0.81 0.01 2 1217 . 120 VAL HG2 H 0.89 0.01 2 1218 . 120 VAL CG1 C 22.5 0.5 1 1219 . 120 VAL CG2 C 22.9 0.5 1 1220 . 121 VAL N N 124.6 0.5 1 1221 . 121 VAL H H 9.13 0.01 1 1222 . 121 VAL CA C 60.7 0.5 1 1223 . 121 VAL HA H 4.56 0.01 1 1224 . 121 VAL CB C 34.2 0.5 1 1225 . 121 VAL HB H 2.20 0.01 1 1226 . 121 VAL HG1 H 0.88 0.01 2 1227 . 121 VAL HG2 H 1.00 0.01 2 1228 . 121 VAL CG1 C 20.1 0.5 1 1229 . 121 VAL CG2 C 20.5 0.5 1 1230 . 122 VAL N N 126.6 0.5 1 1231 . 122 VAL H H 9.38 0.01 1 1232 . 122 VAL CA C 61.5 0.5 1 1233 . 122 VAL HA H 3.92 0.01 1 1234 . 122 VAL CB C 32.7 0.5 1 1235 . 122 VAL HB H 1.77 0.01 1 1236 . 122 VAL HG1 H 0.56 0.01 2 1237 . 122 VAL HG2 H 0.68 0.01 2 1238 . 122 VAL CG1 C 21.8 0.5 1 1239 . 122 VAL CG2 C 22.4 0.5 1 1240 . 123 ASN N N 126.5 0.5 1 1241 . 123 ASN H H 8.53 0.01 1 1242 . 123 ASN CA C 50.0 0.5 1 1243 . 123 ASN HA H 4.86 0.01 1 1244 . 123 ASN CB C 36.4 0.5 1 1245 . 123 ASN HB2 H 1.46 0.01 2 1246 . 123 ASN HB3 H 1.94 0.01 2 1247 . 123 ASN ND2 N 110.1 0.5 1 1248 . 123 ASN HD21 H 6.98 0.01 2 1249 . 123 ASN HD22 H 6.77 0.01 2 1250 . 124 ALA N N 124.7 0.5 1 1251 . 124 ALA H H 7.88 0.01 1 1252 . 124 ALA CA C 54.5 0.5 1 1253 . 124 ALA HA H 3.63 0.01 1 1254 . 124 ALA HB H 1.32 0.01 1 1255 . 124 ALA CB C 17.7 0.5 1 1256 . 125 ASP N N 116.6 0.5 1 1257 . 125 ASP H H 7.38 0.01 1 1258 . 125 ASP CA C 57.0 0.5 1 1259 . 125 ASP HA H 4.36 0.01 1 1260 . 125 ASP CB C 40.3 0.5 1 1261 . 125 ASP HB2 H 2.73 0.01 1 1262 . 125 ASP HB3 H 2.73 0.01 1 1263 . 126 GLU N N 114.0 0.5 1 1264 . 126 GLU H H 7.07 0.01 1 1265 . 126 GLU CA C 55.3 0.5 1 1266 . 126 GLU HA H 4.46 0.01 1 1267 . 126 GLU CB C 30.9 0.5 1 1268 . 126 GLU HB2 H 1.39 0.01 2 1269 . 126 GLU HB3 H 2.45 0.01 2 1270 . 126 GLU CG C 36.8 0.5 1 1271 . 126 GLU HG2 H 2.22 0.01 1 1272 . 126 GLU HG3 H 2.22 0.01 1 1273 . 127 GLY N N 108.6 0.5 1 1274 . 127 GLY H H 7.67 0.01 1 1275 . 127 GLY CA C 47.6 0.5 1 1276 . 127 GLY HA2 H 3.58 0.01 2 1277 . 127 GLY HA3 H 4.23 0.01 2 1278 . 128 TYR N N 116.7 0.5 1 1279 . 128 TYR H H 7.94 0.01 1 1280 . 128 TYR CA C 56.8 0.5 1 1281 . 128 TYR HA H 5.54 0.01 1 1282 . 128 TYR CB C 41.1 0.5 1 1283 . 128 TYR HB2 H 2.92 0.01 1 1284 . 128 TYR HB3 H 2.92 0.01 1 1285 . 128 TYR HD1 H 6.72 0.01 1 1286 . 128 TYR HD2 H 6.72 0.01 1 1287 . 128 TYR HE1 H 6.81 0.01 1 1288 . 128 TYR HE2 H 6.81 0.01 1 1289 . 128 TYR CD1 C 132.4 0.5 1 1290 . 128 TYR CE1 C 117.4 0.5 1 1291 . 129 VAL N N 115.6 0.5 1 1292 . 129 VAL H H 9.08 0.01 1 1293 . 129 VAL CA C 59.3 0.5 1 1294 . 129 VAL HA H 4.91 0.01 1 1295 . 129 VAL CB C 34.6 0.5 1 1296 . 129 VAL HB H 1.57 0.01 1 1297 . 129 VAL HG1 H 0.50 0.01 2 1298 . 129 VAL HG2 H 0.40 0.01 2 1299 . 129 VAL CG1 C 22.5 0.5 1 1300 . 129 VAL CG2 C 21.8 0.5 1 1301 . 130 GLU N N 126.8 0.5 1 1302 . 130 GLU H H 9.80 0.01 1 1303 . 130 GLU CA C 54.2 0.5 1 1304 . 130 GLU HA H 5.40 0.01 1 1305 . 130 GLU CB C 34.0 0.5 1 1306 . 130 GLU HB2 H 1.84 0.01 2 1307 . 130 GLU HB3 H 2.25 0.01 2 1308 . 130 GLU CG C 35.9 0.5 1 1309 . 130 GLU HG2 H 1.95 0.01 1 1310 . 130 GLU HG3 H 1.95 0.01 1 1311 . 131 LEU N N 128.1 0.5 1 1312 . 131 LEU H H 8.97 0.01 1 1313 . 131 LEU CA C 53.8 0.5 1 1314 . 131 LEU HA H 4.95 0.01 1 1315 . 131 LEU CB C 44.3 0.5 1 1316 . 131 LEU HB2 H 1.52 0.01 2 1317 . 131 LEU HB3 H 2.12 0.01 2 1318 . 131 LEU CG C 27.5 0.5 1 1319 . 131 LEU HG H 1.60 0.01 1 1320 . 131 LEU HD1 H 0.95 0.01 2 1321 . 131 LEU HD2 H 0.84 0.01 2 1322 . 131 LEU CD1 C 24.7 0.5 1 1323 . 131 LEU CD2 C 25.6 0.5 1 1324 . 132 ILE N N 128.2 0.5 1 1325 . 132 ILE H H 8.54 0.01 1 1326 . 132 ILE CA C 60.7 0.5 1 1327 . 132 ILE HA H 4.15 0.01 1 1328 . 132 ILE CB C 37.3 0.5 1 1329 . 132 ILE HB H 1.90 0.01 1 1330 . 132 ILE HG2 H 0.85 0.01 1 1331 . 132 ILE CG2 C 17.2 0.5 1 1332 . 132 ILE CG1 C 27.5 0.5 1 1333 . 132 ILE HG12 H 1.35 0.01 2 1334 . 132 ILE HG13 H 1.17 0.01 2 1335 . 132 ILE HD1 H 0.71 0.01 1 1336 . 132 ILE CD1 C 12.1 0.5 1 1337 . 133 GLU N N 127.0 0.5 1 1338 . 133 GLU H H 8.64 0.01 1 1339 . 133 GLU CA C 56.1 0.5 1 1340 . 133 GLU HA H 4.26 0.01 1 1341 . 133 GLU CB C 30.2 0.5 1 1342 . 133 GLU HB2 H 1.89 0.01 2 1343 . 133 GLU HB3 H 1.98 0.01 2 1344 . 133 GLU CG C 36.4 0.5 1 1345 . 133 GLU HG2 H 2.20 0.01 2 1346 . 133 GLU HG3 H 2.27 0.01 2 1347 . 134 LEU N N 124.4 0.5 1 1348 . 134 LEU H H 8.45 0.01 1 1349 . 134 LEU CA C 54.9 0.5 1 1350 . 134 LEU HA H 4.34 0.01 1 1351 . 134 LEU CB C 42.7 0.5 1 1352 . 134 LEU HB2 H 1.57 0.01 2 1353 . 134 LEU HB3 H 1.50 0.01 2 1354 . 134 LEU CG C 26.9 0.5 1 1355 . 134 LEU HG H 1.61 0.01 1 1356 . 134 LEU HD1 H 0.91 0.01 2 1357 . 134 LEU HD2 H 0.85 0.01 2 1358 . 134 LEU CD1 C 24.8 0.5 1 1359 . 134 LEU CD2 C 23.4 0.5 1 1360 . 135 GLU N N 121.2 0.5 1 1361 . 135 GLU H H 8.42 0.01 1 1362 . 135 GLU CA C 56.8 0.5 1 1363 . 135 GLU HA H 4.13 0.01 1 1364 . 135 GLU CB C 29.5 0.5 1 1365 . 135 GLU HB2 H 1.87 0.01 1 1366 . 135 GLU HB3 H 1.87 0.01 1 1367 . 135 GLU CG C 35.9 0.5 1 1368 . 135 GLU HG2 H 2.12 0.01 2 1369 . 135 GLU HG3 H 2.18 0.01 2 1370 . 136 HIS N N 119.0 0.5 1 1371 . 136 HIS H H 8.44 0.01 1 1372 . 136 HIS CA C 55.5 0.5 1 1373 . 136 HIS HA H 4.59 0.01 1 1374 . 136 HIS CB C 29.5 0.5 1 1375 . 136 HIS HB2 H 3.06 0.01 1 1376 . 136 HIS HB3 H 3.06 0.01 1 1377 . 137 HIS N N 125.2 0.5 1 1378 . 137 HIS H H 8.30 0.01 1 1379 . 137 HIS CA C 57.1 0.5 1 1380 . 137 HIS HA H 4.00 0.01 1 1381 . 137 HIS CB C 29.9 0.5 1 1382 . 137 HIS HB2 H 3.19 0.01 1 1383 . 137 HIS HB3 H 3.19 0.01 1 stop_ save_