data_6364 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C 15N chemical shift assignment of Pyrococcus furiosus Protein PF0470: The Northeast Structural Genomics Consortium Target PfR14 ; _BMRB_accession_number 6364 _BMRB_flat_file_name bmr6364.str _Entry_type original _Submission_date 2004-10-27 _Accession_date 2004-10-28 _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 Gaohua . . 2 Xiao Rong . . 3 Parish David . . 4 Ma Lichung . . 5 Sukumaran Dinesh K. . 6 Acton Thomas . . 7 Montelione Gaetano T. . 8 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 693 "13C chemical shifts" 415 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-28 update BMRB 'update entry citation' 2005-10-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR data collection and analysis protocol for high-throughput protein structure determination' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16027363 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Shen Yang . . 3 Atreya Hanudatta S. . 4 Parish David . . 5 Shao Ying . . 6 Sukumaran Dinesh K. . 7 Xiao Rong . . 8 Yee Adelinda . . 9 Lemak Alexander . . 10 Bhattacharya Aneerban . . 11 Acton Thomas A. . 12 Arrowsmith Cheryl H. . 13 Montelione Gaetano T. . 14 Szyperski Thomas . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 102 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10487 _Page_last 10492 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_molecular_system _Saveframe_category molecular_system _Mol_system_name 'PF0470 monomer' _Abbreviation_common 'PF0470 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Protein PF0470' $Protein_PF0470 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_Protein_PF0470 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Protein PF0470' _Abbreviation_common Protein_PF0470 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; MKVYRLYLKDEYLEMVKSGK KRIEVRVAYPQLKDIKRGDK IIFNDLIPAEVVEVKKYETF RQVLREEPIDKIFPDKPSFE KALKRFHNMYPKWKEYRYGV LAIKFRVLGRDKE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 VAL 4 TYR 5 ARG 6 LEU 7 TYR 8 LEU 9 LYS 10 ASP 11 GLU 12 TYR 13 LEU 14 GLU 15 MET 16 VAL 17 LYS 18 SER 19 GLY 20 LYS 21 LYS 22 ARG 23 ILE 24 GLU 25 VAL 26 ARG 27 VAL 28 ALA 29 TYR 30 PRO 31 GLN 32 LEU 33 LYS 34 ASP 35 ILE 36 LYS 37 ARG 38 GLY 39 ASP 40 LYS 41 ILE 42 ILE 43 PHE 44 ASN 45 ASP 46 LEU 47 ILE 48 PRO 49 ALA 50 GLU 51 VAL 52 VAL 53 GLU 54 VAL 55 LYS 56 LYS 57 TYR 58 GLU 59 THR 60 PHE 61 ARG 62 GLN 63 VAL 64 LEU 65 ARG 66 GLU 67 GLU 68 PRO 69 ILE 70 ASP 71 LYS 72 ILE 73 PHE 74 PRO 75 ASP 76 LYS 77 PRO 78 SER 79 PHE 80 GLU 81 LYS 82 ALA 83 LEU 84 LYS 85 ARG 86 PHE 87 HIS 88 ASN 89 MET 90 TYR 91 PRO 92 LYS 93 TRP 94 LYS 95 GLU 96 TYR 97 ARG 98 TYR 99 GLY 100 VAL 101 LEU 102 ALA 103 ILE 104 LYS 105 PHE 106 ARG 107 VAL 108 LEU 109 GLY 110 ARG 111 ASP 112 LYS 113 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 1XNE "Solution Structure Of Pyrococcus Furiosus Protein Pf0470: The Northeast Structural Genomics Consortium Target Pfr14" 100.00 113 100.00 100.00 1.60e-72 GB AAL80594 "hypothetical protein PF0470 [Pyrococcus furiosus DSM 3638]" 100.00 113 100.00 100.00 1.60e-72 GB AFN03264 "hypothetical protein PFC_01465 [Pyrococcus furiosus COM1]" 100.00 113 100.00 100.00 1.60e-72 REF NP_578199 "hypothetical protein PF0470 [Pyrococcus furiosus DSM 3638]" 100.00 113 100.00 100.00 1.60e-72 REF WP_011011587 "isomerase [Pyrococcus furiosus]" 100.00 113 100.00 100.00 1.60e-72 REF YP_006491556 "hypothetical protein PFC_01465 [Pyrococcus furiosus COM1]" 100.00 113 100.00 100.00 1.60e-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 $Protein_PF0470 'Pyrococcus furiosus' 2261 Archaea . Pyrococcus furiosus 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 $Protein_PF0470 'recombinant technology' 'E. coli' Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Protein_PF0470 1 mM '[U-13C; U-15C]' MES 20 mM . NaCl 100 mM . DTT 10 mM . CaCl2 5 mM . NaN3 0.02 % . H2O 95 % . D2O 5 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_GFT_(4,3)D_HNNCabCa'_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HNNCabCa'' _Sample_label . save_ save_GFT_(4,3)D_CabCa(CO)NHN'_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D CabCa(CO)NHN'' _Sample_label . save_ save_GFT_(4,3)D_HabCab(CO)NHN'_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HabCab(CO)NHN'' _Sample_label . save_ save_GFT_(4,3)_HCCH'_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3) HCCH'' _Sample_label . save_ save_Simultaneous_Heteronuclear_Resolved_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'Simultaneous Heteronuclear Resolved NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HNNCabCa'' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _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_3 _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_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3) HCCH'' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'Simultaneous Heteronuclear Resolved NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 1 K pH 6.5 0.1 pH pressure 1 0.001 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'GFT (4,3)D HNNCabCa'' 'GFT (4,3)D CabCa(CO)NHN'' 'GFT (4,3)D HabCab(CO)NHN'' 'GFT (4,3) HCCH'' 'Simultaneous Heteronuclear Resolved NOESY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Protein PF0470' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 MET CA C 55.7 0.5 1 2 . 1 MET HA H 3.97 0.02 1 3 . 1 MET CB C 33.0 0.5 1 4 . 1 MET HB2 H 2.23 0.02 1 5 . 1 MET HB3 H 2.14 0.02 1 6 . 1 MET CG C 30.8 0.5 1 7 . 1 MET HG2 H 2.51 0.02 2 8 . 1 MET HG3 H 2.72 0.02 2 9 . 1 MET HE H 2.03 0.02 1 10 . 1 MET CE C 16.9 0.5 1 11 . 2 LYS N N 127.7 0.5 1 12 . 2 LYS H H 8.69 0.02 1 13 . 2 LYS CA C 55.0 0.5 1 14 . 2 LYS HA H 4.46 0.02 1 15 . 2 LYS CB C 35.2 0.5 1 16 . 2 LYS HB2 H 1.59 0.02 1 17 . 2 LYS HB3 H 1.49 0.02 1 18 . 2 LYS CG C 25.1 0.5 1 19 . 2 LYS HG2 H 1.06 0.02 2 20 . 2 LYS HG3 H 1.30 0.02 2 21 . 2 LYS CD C 28.6 0.5 1 22 . 2 LYS HD2 H 1.59 0.02 1 23 . 2 LYS HD3 H 1.59 0.02 1 24 . 2 LYS CE C 41.9 0.5 1 25 . 2 LYS HE2 H 2.79 0.02 1 26 . 2 LYS HE3 H 2.79 0.02 1 27 . 3 VAL N N 121.4 0.5 1 28 . 3 VAL H H 7.93 0.02 1 29 . 3 VAL CA C 60.7 0.5 1 30 . 3 VAL HA H 4.75 0.02 1 31 . 3 VAL CB C 33.0 0.5 1 32 . 3 VAL HB H 1.74 0.02 1 33 . 3 VAL HG1 H 0.81 0.02 1 34 . 3 VAL HG2 H 0.66 0.02 1 35 . 3 VAL CG1 C 21.4 0.5 1 36 . 3 VAL CG2 C 21.1 0.5 1 37 . 4 TYR N N 127.2 0.5 1 38 . 4 TYR H H 9.11 0.02 1 39 . 4 TYR CA C 57.2 0.5 1 40 . 4 TYR HA H 4.46 0.02 1 41 . 4 TYR CB C 40.1 0.5 1 42 . 4 TYR HB2 H 2.54 0.02 1 43 . 4 TYR HB3 H 2.54 0.02 1 44 . 4 TYR HD1 H 7.01 0.02 1 45 . 4 TYR HD2 H 7.01 0.02 1 46 . 4 TYR HE1 H 7.00 0.02 1 47 . 4 TYR HE2 H 7.00 0.02 1 48 . 4 TYR CD1 C 132.5 0.5 1 49 . 4 TYR CE1 C 117.2 0.5 1 50 . 4 TYR CE2 C 117.2 0.5 1 51 . 4 TYR CD2 C 132.5 0.5 1 52 . 5 ARG N N 122.9 0.5 1 53 . 5 ARG H H 8.71 0.02 1 54 . 5 ARG CA C 55.3 0.5 1 55 . 5 ARG HA H 4.68 0.02 1 56 . 5 ARG CB C 30.1 0.5 1 57 . 5 ARG HB2 H 1.76 0.02 1 58 . 5 ARG HB3 H 1.76 0.02 1 59 . 5 ARG CG C 28.1 0.5 1 60 . 5 ARG HG2 H 1.33 0.02 2 61 . 5 ARG HG3 H 1.58 0.02 2 62 . 5 ARG CD C 43.1 0.5 1 63 . 5 ARG HD2 H 3.17 0.02 1 64 . 5 ARG HD3 H 3.17 0.02 1 65 . 6 LEU N N 122.4 0.5 1 66 . 6 LEU H H 7.77 0.02 1 67 . 6 LEU CA C 52.9 0.5 1 68 . 6 LEU HA H 4.74 0.02 1 69 . 6 LEU CB C 45.5 0.5 1 70 . 6 LEU HB2 H 1.37 0.02 1 71 . 6 LEU HB3 H 1.23 0.02 1 72 . 6 LEU CG C 27.0 0.5 1 73 . 6 LEU HG H 1.31 0.02 1 74 . 6 LEU HD1 H 0.54 0.02 1 75 . 6 LEU HD2 H 0.89 0.02 1 76 . 6 LEU CD1 C 24.9 0.5 1 77 . 6 LEU CD2 C 23.0 0.5 1 78 . 7 TYR N N 120.3 0.5 1 79 . 7 TYR H H 8.92 0.02 1 80 . 7 TYR CA C 57.6 0.5 1 81 . 7 TYR HA H 5.09 0.02 1 82 . 7 TYR CB C 40.2 0.5 1 83 . 7 TYR HB2 H 2.92 0.02 1 84 . 7 TYR HB3 H 2.99 0.02 1 85 . 7 TYR HD1 H 7.17 0.02 1 86 . 7 TYR HD2 H 7.17 0.02 1 87 . 7 TYR HE1 H 6.75 0.02 1 88 . 7 TYR HE2 H 6.75 0.02 1 89 . 7 TYR CD1 C 132.6 0.5 1 90 . 7 TYR CE1 C 117.5 0.5 1 91 . 7 TYR CE2 C 117.5 0.5 1 92 . 7 TYR CD2 C 132.6 0.5 1 93 . 8 LEU N N 127.0 0.5 1 94 . 8 LEU H H 10.30 0.02 1 95 . 8 LEU CA C 52.4 0.5 1 96 . 8 LEU HA H 4.93 0.02 1 97 . 8 LEU CB C 46.3 0.5 1 98 . 8 LEU HB2 H 1.50 0.02 1 99 . 8 LEU HB3 H 1.65 0.02 1 100 . 8 LEU CG C 26.6 0.5 1 101 . 8 LEU HG H 1.49 0.02 1 102 . 8 LEU HD1 H 0.87 0.02 1 103 . 8 LEU HD2 H 0.23 0.02 1 104 . 8 LEU CD1 C 23.5 0.5 1 105 . 8 LEU CD2 C 25.9 0.5 1 106 . 9 LYS N N 121.0 0.5 1 107 . 9 LYS H H 8.58 0.02 1 108 . 9 LYS CA C 56.8 0.5 1 109 . 9 LYS HA H 4.29 0.02 1 110 . 9 LYS CB C 32.9 0.5 1 111 . 9 LYS HB2 H 1.74 0.02 2 112 . 9 LYS HB3 H 1.92 0.02 2 113 . 9 LYS CG C 24.9 0.5 1 114 . 9 LYS HG2 H 1.58 0.02 1 115 . 9 LYS HG3 H 1.58 0.02 1 116 . 9 LYS CD C 29.2 0.5 1 117 . 9 LYS HD2 H 1.57 0.02 1 118 . 9 LYS HD3 H 1.57 0.02 1 119 . 9 LYS CE C 41.6 0.5 1 120 . 9 LYS HE2 H 2.94 0.02 1 121 . 9 LYS HE3 H 2.94 0.02 1 122 . 10 ASP N N 124.4 0.5 1 123 . 10 ASP H H 8.87 0.02 1 124 . 10 ASP CA C 58.4 0.5 1 125 . 10 ASP HA H 4.20 0.02 1 126 . 10 ASP CB C 40.3 0.5 1 127 . 10 ASP HB2 H 2.62 0.02 1 128 . 10 ASP HB3 H 2.68 0.02 1 129 . 11 GLU N N 117.4 0.5 1 130 . 11 GLU H H 9.59 0.02 1 131 . 11 GLU CA C 59.2 0.5 1 132 . 11 GLU HA H 4.05 0.02 1 133 . 11 GLU CB C 28.7 0.5 1 134 . 11 GLU HB2 H 1.72 0.02 1 135 . 11 GLU HB3 H 1.79 0.02 1 136 . 11 GLU CG C 35.3 0.5 1 137 . 11 GLU HG2 H 1.81 0.02 2 138 . 11 GLU HG3 H 1.94 0.02 2 139 . 12 TYR N N 117.7 0.5 1 140 . 12 TYR H H 7.19 0.02 1 141 . 12 TYR CA C 57.8 0.5 1 142 . 12 TYR HA H 4.89 0.02 1 143 . 12 TYR CB C 37.7 0.5 1 144 . 12 TYR HB2 H 3.10 0.02 1 145 . 12 TYR HB3 H 3.10 0.02 1 146 . 12 TYR HD1 H 7.36 0.02 1 147 . 12 TYR HD2 H 7.36 0.02 1 148 . 12 TYR HE1 H 6.92 0.02 1 149 . 12 TYR HE2 H 6.92 0.02 1 150 . 12 TYR CD1 C 131.2 0.5 1 151 . 12 TYR CE1 C 118.0 0.5 1 152 . 12 TYR CE2 C 118.0 0.5 1 153 . 12 TYR CD2 C 131.2 0.5 1 154 . 13 LEU N N 123.8 0.5 1 155 . 13 LEU H H 8.40 0.02 1 156 . 13 LEU CA C 57.8 0.5 1 157 . 13 LEU HA H 3.79 0.02 1 158 . 13 LEU CB C 40.5 0.5 1 159 . 13 LEU HB2 H 1.29 0.02 1 160 . 13 LEU HB3 H 2.18 0.02 1 161 . 13 LEU CG C 26.6 0.5 1 162 . 13 LEU HG H 1.60 0.02 1 163 . 13 LEU HD1 H 0.77 0.02 1 164 . 13 LEU HD2 H 0.98 0.02 1 165 . 13 LEU CD1 C 23.5 0.5 1 166 . 13 LEU CD2 C 24.9 0.5 1 167 . 14 GLU N N 117.9 0.5 1 168 . 14 GLU H H 8.24 0.02 1 169 . 14 GLU CA C 59.0 0.5 1 170 . 14 GLU HA H 4.00 0.02 1 171 . 14 GLU CB C 28.8 0.5 1 172 . 14 GLU HB2 H 2.09 0.02 1 173 . 14 GLU HB3 H 2.09 0.02 1 174 . 14 GLU CG C 35.4 0.5 1 175 . 14 GLU HG2 H 2.36 0.02 1 176 . 14 GLU HG3 H 2.36 0.02 1 177 . 15 MET N N 116.3 0.5 1 178 . 15 MET H H 7.17 0.02 1 179 . 15 MET CA C 58.1 0.5 1 180 . 15 MET HA H 4.40 0.02 1 181 . 15 MET CB C 33.2 0.5 1 182 . 15 MET HB2 H 1.90 0.02 1 183 . 15 MET HB3 H 2.38 0.02 1 184 . 15 MET CG C 32.7 0.5 1 185 . 15 MET HG2 H 2.76 0.02 2 186 . 15 MET HG3 H 3.09 0.02 2 187 . 15 MET HE H 2.10 0.02 1 188 . 15 MET CE C 18.2 0.5 1 189 . 16 VAL N N 122.2 0.5 1 190 . 16 VAL H H 7.93 0.02 1 191 . 16 VAL CA C 66.1 0.5 1 192 . 16 VAL HA H 3.97 0.02 1 193 . 16 VAL CB C 31.2 0.5 1 194 . 16 VAL HB H 2.26 0.02 1 195 . 16 VAL HG1 H 0.57 0.02 1 196 . 16 VAL HG2 H 0.71 0.02 1 197 . 16 VAL CG1 C 22.3 0.5 1 198 . 16 VAL CG2 C 21.6 0.5 1 199 . 17 LYS N N 121.5 0.5 1 200 . 17 LYS H H 8.56 0.02 1 201 . 17 LYS CA C 60.0 0.5 1 202 . 17 LYS HA H 3.87 0.02 1 203 . 17 LYS CB C 32.6 0.5 1 204 . 17 LYS HB2 H 1.87 0.02 1 205 . 17 LYS HB3 H 2.01 0.02 1 206 . 17 LYS CG C 25.3 0.5 1 207 . 17 LYS HG2 H 1.47 0.02 2 208 . 17 LYS HG3 H 1.56 0.02 2 209 . 17 LYS CD C 29.5 0.5 1 210 . 17 LYS HD2 H 1.66 0.02 1 211 . 17 LYS HD3 H 1.66 0.02 1 212 . 17 LYS CE C 41.4 0.5 1 213 . 17 LYS HE2 H 2.93 0.02 1 214 . 17 LYS HE3 H 2.93 0.02 1 215 . 18 SER N N 110.5 0.5 1 216 . 18 SER H H 8.03 0.02 1 217 . 18 SER CA C 58.9 0.5 1 218 . 18 SER HA H 4.41 0.02 1 219 . 18 SER CB C 64.1 0.5 1 220 . 18 SER HB2 H 4.12 0.02 1 221 . 18 SER HB3 H 4.02 0.02 1 222 . 19 GLY N N 108.9 0.5 1 223 . 19 GLY H H 7.66 0.02 1 224 . 19 GLY CA C 45.1 0.5 1 225 . 19 GLY HA2 H 4.33 0.02 2 226 . 19 GLY HA3 H 4.03 0.02 2 227 . 20 LYS N N 118.0 0.5 1 228 . 20 LYS H H 7.73 0.02 1 229 . 20 LYS CA C 57.8 0.5 1 230 . 20 LYS HA H 4.19 0.02 1 231 . 20 LYS CB C 33.6 0.5 1 232 . 20 LYS HB2 H 1.65 0.02 1 233 . 20 LYS HB3 H 1.88 0.02 1 234 . 20 LYS CG C 25.5 0.5 1 235 . 20 LYS HG2 H 1.37 0.02 2 236 . 20 LYS HG3 H 1.50 0.02 2 237 . 20 LYS CD C 29.0 0.5 1 238 . 20 LYS HD2 H 1.66 0.02 1 239 . 20 LYS HD3 H 1.66 0.02 1 240 . 20 LYS CE C 42.0 0.5 1 241 . 20 LYS HE2 H 2.98 0.02 1 242 . 20 LYS HE3 H 2.98 0.02 1 243 . 21 LYS N N 117.6 0.5 1 244 . 21 LYS H H 7.20 0.02 1 245 . 21 LYS CA C 54.9 0.5 1 246 . 21 LYS HA H 4.43 0.02 1 247 . 21 LYS CB C 34.8 0.5 1 248 . 21 LYS HB2 H 1.13 0.02 1 249 . 21 LYS HB3 H 1.46 0.02 1 250 . 21 LYS CG C 25.0 0.5 1 251 . 21 LYS HG2 H 1.87 0.02 2 252 . 21 LYS HG3 H 1.93 0.02 2 253 . 22 ARG N N 125.9 0.5 1 254 . 22 ARG H H 8.16 0.02 1 255 . 22 ARG CA C 54.1 0.5 1 256 . 22 ARG HA H 3.65 0.02 1 257 . 22 ARG CB C 32.9 0.5 1 258 . 22 ARG HB2 H 1.16 0.02 2 259 . 22 ARG HB3 H 2.13 0.02 2 260 . 22 ARG CG C 26.7 0.5 1 261 . 22 ARG HG2 H 1.44 0.02 2 262 . 22 ARG HG3 H 1.25 0.02 2 263 . 22 ARG CD C 42.7 0.5 1 264 . 22 ARG HD2 H 3.15 0.02 2 265 . 22 ARG HD3 H 3.09 0.02 2 266 . 23 ILE N N 116.7 0.5 1 267 . 23 ILE H H 7.26 0.02 1 268 . 23 ILE CA C 59.6 0.5 1 269 . 23 ILE HA H 4.89 0.02 1 270 . 23 ILE CB C 40.9 0.5 1 271 . 23 ILE HB H 1.19 0.02 1 272 . 23 ILE HG2 H 0.45 0.02 1 273 . 23 ILE CG2 C 16.7 0.5 1 274 . 23 ILE CG1 C 27.3 0.5 1 275 . 23 ILE HG12 H 0.70 0.02 1 276 . 23 ILE HG13 H 1.24 0.02 1 277 . 23 ILE HD1 H 0.77 0.02 1 278 . 23 ILE CD1 C 13.7 0.5 1 279 . 24 GLU N N 131.4 0.5 1 280 . 24 GLU H H 9.71 0.02 1 281 . 24 GLU CA C 53.8 0.5 1 282 . 24 GLU HA H 5.15 0.02 1 283 . 24 GLU CB C 31.9 0.5 1 284 . 24 GLU HB2 H 1.77 0.02 1 285 . 24 GLU HB3 H 2.09 0.02 1 286 . 24 GLU CG C 35.1 0.5 1 287 . 24 GLU HG2 H 1.99 0.02 2 288 . 24 GLU HG3 H 2.21 0.02 2 289 . 25 VAL N N 129.0 0.5 1 290 . 25 VAL H H 8.17 0.02 1 291 . 25 VAL CA C 60.1 0.5 1 292 . 25 VAL HA H 5.32 0.02 1 293 . 25 VAL CB C 32.6 0.5 1 294 . 25 VAL HB H 1.96 0.02 1 295 . 25 VAL HG1 H 0.43 0.02 2 296 . 25 VAL HG2 H 0.71 0.02 2 297 . 25 VAL CG1 C 21.4 0.5 2 298 . 25 VAL CG2 C 21.9 0.5 2 299 . 27 VAL HA H 3.75 0.02 1 300 . 27 VAL CB C 32.1 0.5 1 301 . 27 VAL HB H 1.31 0.02 1 302 . 27 VAL HG1 H 0.40 0.02 2 303 . 27 VAL CG1 C 22.3 0.5 2 304 . 28 ALA CA C 50.0 0.5 1 305 . 28 ALA HA H 3.96 0.02 1 306 . 28 ALA HB H 0.96 0.02 1 307 . 28 ALA CB C 15.8 0.5 1 308 . 29 TYR HA H 3.73 0.02 1 309 . 29 TYR HB2 H 3.17 0.02 2 310 . 29 TYR HB3 H 2.42 0.02 2 311 . 29 TYR HD1 H 6.86 0.02 1 312 . 29 TYR HD2 H 6.86 0.02 1 313 . 29 TYR HE1 H 6.87 0.02 1 314 . 29 TYR HE2 H 6.87 0.02 1 315 . 29 TYR CD1 C 131.8 0.5 1 316 . 29 TYR CE1 C 117.6 0.5 1 317 . 29 TYR CE2 C 117.6 0.5 1 318 . 29 TYR CD2 C 131.8 0.5 1 319 . 30 PRO CD C 49.7 0.5 1 320 . 30 PRO CA C 66.3 0.5 1 321 . 30 PRO HA H 4.02 0.02 1 322 . 30 PRO CB C 31.8 0.5 1 323 . 30 PRO HB2 H 1.97 0.02 1 324 . 30 PRO HB3 H 2.45 0.02 1 325 . 30 PRO CG C 27.6 0.5 1 326 . 30 PRO HG2 H 2.12 0.02 2 327 . 30 PRO HG3 H 2.29 0.02 2 328 . 30 PRO HD2 H 3.36 0.02 2 329 . 30 PRO HD3 H 3.72 0.02 2 330 . 31 GLN N N 113.6 0.5 1 331 . 31 GLN H H 8.71 0.02 1 332 . 31 GLN CA C 58.2 0.5 1 333 . 31 GLN HA H 4.25 0.02 1 334 . 31 GLN CB C 27.5 0.5 1 335 . 31 GLN HB2 H 2.14 0.02 1 336 . 31 GLN HB3 H 2.21 0.02 1 337 . 31 GLN CG C 33.9 0.5 1 338 . 31 GLN HG2 H 2.49 0.02 2 339 . 31 GLN HG3 H 2.60 0.02 2 340 . 31 GLN NE2 N 112.2 0.5 1 341 . 31 GLN HE21 H 6.86 0.02 1 342 . 31 GLN HE22 H 7.68 0.02 1 343 . 32 LEU N N 119.3 0.5 1 344 . 32 LEU H H 7.88 0.02 1 345 . 32 LEU CA C 54.2 0.5 1 346 . 32 LEU HA H 4.52 0.02 1 347 . 32 LEU CB C 44.8 0.5 1 348 . 32 LEU HB2 H 1.34 0.02 1 349 . 32 LEU HB3 H 1.34 0.02 1 350 . 32 LEU CG C 26.9 0.5 1 351 . 32 LEU HG H 1.50 0.02 1 352 . 32 LEU HD1 H 0.74 0.02 1 353 . 32 LEU HD2 H 0.74 0.02 1 354 . 32 LEU CD1 C 25.0 0.5 2 355 . 32 LEU CD2 C 24.8 0.5 2 356 . 33 LYS N N 114.0 0.5 1 357 . 33 LYS H H 7.23 0.02 1 358 . 33 LYS CA C 59.4 0.5 1 359 . 33 LYS HA H 3.69 0.02 1 360 . 33 LYS CB C 31.7 0.5 1 361 . 33 LYS HB2 H 1.57 0.02 1 362 . 33 LYS HB3 H 1.81 0.02 1 363 . 33 LYS CG C 23.1 0.5 1 364 . 33 LYS HG2 H 1.27 0.02 2 365 . 33 LYS HG3 H 1.52 0.02 2 366 . 33 LYS CD C 29.3 0.5 1 367 . 33 LYS HD2 H 1.65 0.02 2 368 . 33 LYS HD3 H 1.61 0.02 2 369 . 33 LYS CE C 41.8 0.5 1 370 . 33 LYS HE2 H 3.01 0.02 1 371 . 33 LYS HE3 H 3.01 0.02 1 372 . 34 ASP N N 118.8 0.5 1 373 . 34 ASP H H 8.40 0.02 1 374 . 34 ASP CA C 54.1 0.5 1 375 . 34 ASP HA H 4.76 0.02 1 376 . 34 ASP CB C 40.8 0.5 1 377 . 34 ASP HB2 H 2.51 0.02 1 378 . 34 ASP HB3 H 2.83 0.02 1 379 . 35 ILE N N 124.9 0.5 1 380 . 35 ILE H H 7.55 0.02 1 381 . 35 ILE CA C 62.9 0.5 1 382 . 35 ILE HA H 4.01 0.02 1 383 . 35 ILE CB C 38.2 0.5 1 384 . 35 ILE HB H 0.97 0.02 1 385 . 35 ILE HG2 H 0.66 0.02 1 386 . 35 ILE CG2 C 16.1 0.5 1 387 . 35 ILE CG1 C 29.3 0.5 1 388 . 35 ILE HG12 H 1.48 0.02 2 389 . 35 ILE HG13 H 0.67 0.02 2 390 . 35 ILE HD1 H 0.16 0.02 1 391 . 35 ILE CD1 C 13.7 0.5 1 392 . 36 LYS N N 123.9 0.5 1 393 . 36 LYS H H 8.89 0.02 1 394 . 36 LYS CA C 54.3 0.5 1 395 . 36 LYS HA H 4.62 0.02 1 396 . 36 LYS CB C 36.6 0.5 1 397 . 36 LYS HB2 H 1.72 0.02 2 398 . 36 LYS HB3 H 1.79 0.02 2 399 . 36 LYS CG C 22.5 0.5 1 400 . 36 LYS HG2 H 1.34 0.02 2 401 . 36 LYS HG3 H 1.60 0.02 2 402 . 36 LYS CD C 29.2 0.5 1 403 . 36 LYS HD2 H 1.68 0.02 1 404 . 36 LYS HD3 H 1.68 0.02 1 405 . 36 LYS CE C 42.1 0.5 1 406 . 36 LYS HE2 H 3.08 0.02 1 407 . 36 LYS HE3 H 3.08 0.02 1 408 . 37 ARG N N 118.6 0.5 1 409 . 37 ARG H H 8.36 0.02 1 410 . 37 ARG CA C 57.7 0.5 1 411 . 37 ARG HA H 3.57 0.02 1 412 . 37 ARG CB C 29.8 0.5 1 413 . 37 ARG HB2 H 1.65 0.02 1 414 . 37 ARG HB3 H 1.69 0.02 1 415 . 37 ARG CG C 26.7 0.5 1 416 . 37 ARG HG2 H 1.47 0.02 2 417 . 37 ARG HG3 H 1.73 0.02 2 418 . 37 ARG CD C 43.4 0.5 1 419 . 37 ARG HD2 H 3.24 0.02 2 420 . 37 ARG HD3 H 3.35 0.02 2 421 . 38 GLY N N 116.2 0.5 1 422 . 38 GLY H H 8.96 0.02 1 423 . 38 GLY CA C 44.6 0.5 1 424 . 38 GLY HA2 H 4.48 0.02 2 425 . 38 GLY HA3 H 3.71 0.02 2 426 . 39 ASP N N 119.7 0.5 1 427 . 39 ASP H H 8.03 0.02 1 428 . 39 ASP CA C 55.2 0.5 1 429 . 39 ASP HA H 5.01 0.02 1 430 . 39 ASP CB C 41.2 0.5 1 431 . 39 ASP HB2 H 3.06 0.02 1 432 . 39 ASP HB3 H 2.96 0.02 1 433 . 40 LYS N N 118.7 0.5 1 434 . 40 LYS H H 8.59 0.02 1 435 . 40 LYS CA C 54.2 0.5 1 436 . 40 LYS HA H 5.29 0.02 1 437 . 40 LYS CB C 36.3 0.5 1 438 . 40 LYS HB2 H 1.76 0.02 1 439 . 40 LYS HB3 H 1.76 0.02 1 440 . 40 LYS CG C 25.3 0.5 1 441 . 40 LYS HG2 H 1.28 0.02 2 442 . 40 LYS HG3 H 1.53 0.02 2 443 . 40 LYS CD C 29.3 0.5 1 444 . 40 LYS HD2 H 1.61 0.02 1 445 . 40 LYS HD3 H 1.61 0.02 1 446 . 40 LYS CE C 41.7 0.5 1 447 . 40 LYS HE2 H 2.79 0.02 2 448 . 40 LYS HE3 H 2.86 0.02 2 449 . 41 ILE N N 122.3 0.5 1 450 . 41 ILE H H 8.94 0.02 1 451 . 41 ILE CA C 58.2 0.5 1 452 . 41 ILE HA H 4.88 0.02 1 453 . 41 ILE CB C 42.4 0.5 1 454 . 41 ILE HB H 0.69 0.02 1 455 . 41 ILE HG2 H -0.43 0.02 1 456 . 41 ILE CG2 C 15.8 0.5 1 457 . 41 ILE CG1 C 27.2 0.5 1 458 . 41 ILE HG12 H 1.19 0.02 1 459 . 41 ILE HG13 H 0.41 0.02 1 460 . 41 ILE HD1 H 0.28 0.02 1 461 . 41 ILE CD1 C 14.3 0.5 1 462 . 42 ILE N N 122.8 0.5 1 463 . 42 ILE H H 8.33 0.02 1 464 . 42 ILE CA C 59.3 0.5 1 465 . 42 ILE HA H 4.51 0.02 1 466 . 42 ILE CB C 39.2 0.5 1 467 . 42 ILE HB H 1.46 0.02 1 468 . 42 ILE HG2 H 0.55 0.02 1 469 . 42 ILE CG2 C 17.4 0.5 1 470 . 42 ILE CG1 C 27.1 0.5 1 471 . 42 ILE HG12 H 1.27 0.02 1 472 . 42 ILE HG13 H 0.82 0.02 1 473 . 42 ILE HD1 H 0.66 0.02 1 474 . 42 ILE CD1 C 12.5 0.5 1 475 . 43 PHE N N 128.0 0.5 1 476 . 43 PHE H H 9.39 0.02 1 477 . 43 PHE CA C 56.9 0.5 1 478 . 43 PHE HA H 5.28 0.02 1 479 . 43 PHE CB C 39.3 0.5 1 480 . 43 PHE HB2 H 2.72 0.02 2 481 . 43 PHE HB3 H 2.69 0.02 2 482 . 43 PHE HD1 H 6.75 0.02 1 483 . 43 PHE HD2 H 6.75 0.02 1 484 . 43 PHE HE1 H 6.17 0.02 1 485 . 43 PHE HE2 H 6.17 0.02 1 486 . 43 PHE CD1 C 130.8 0.5 1 487 . 43 PHE CE1 C 129.7 0.5 1 488 . 43 PHE CZ C 128.1 0.5 1 489 . 43 PHE HZ H 5.76 0.02 1 490 . 43 PHE CE2 C 129.7 0.5 1 491 . 43 PHE CD2 C 130.8 0.5 1 492 . 44 ASN N N 125.6 0.5 1 493 . 44 ASN H H 9.19 0.02 1 494 . 44 ASN CA C 54.5 0.5 1 495 . 44 ASN HA H 4.10 0.02 1 496 . 44 ASN CB C 34.8 0.5 1 497 . 44 ASN HB2 H 2.66 0.02 1 498 . 44 ASN HB3 H 3.19 0.02 1 499 . 44 ASN ND2 N 112.5 0.5 1 500 . 44 ASN HD21 H 7.72 0.02 1 501 . 44 ASN HD22 H 7.91 0.02 1 502 . 45 ASP N N 110.7 0.5 1 503 . 45 ASP H H 9.07 0.02 1 504 . 45 ASP CA C 56.5 0.5 1 505 . 45 ASP HA H 4.02 0.02 1 506 . 45 ASP CB C 40.2 0.5 1 507 . 45 ASP HB2 H 2.91 0.02 2 508 . 45 ASP HB3 H 2.94 0.02 2 509 . 46 LEU N N 118.2 0.5 1 510 . 46 LEU H H 7.99 0.02 1 511 . 46 LEU CA C 56.7 0.5 1 512 . 46 LEU HA H 4.69 0.02 1 513 . 46 LEU CB C 47.7 0.5 1 514 . 46 LEU HB2 H 1.54 0.02 1 515 . 46 LEU HB3 H 1.54 0.02 1 516 . 46 LEU CG C 26.6 0.5 1 517 . 46 LEU HG H 1.60 0.02 1 518 . 46 LEU HD1 H 0.96 0.02 2 519 . 46 LEU HD2 H 0.93 0.02 2 520 . 46 LEU CD1 C 24.1 0.5 2 521 . 46 LEU CD2 C 24.2 0.5 2 522 . 47 ILE N N 119.3 0.5 1 523 . 47 ILE H H 8.11 0.02 1 524 . 47 ILE CA C 57.1 0.5 1 525 . 47 ILE HA H 4.83 0.02 1 526 . 47 ILE CB C 40.1 0.5 1 527 . 47 ILE HB H 2.15 0.02 1 528 . 47 ILE HG2 H 0.98 0.02 1 529 . 47 ILE CG2 C 17.2 0.5 1 530 . 47 ILE CG1 C 26.7 0.5 1 531 . 47 ILE HG12 H 1.42 0.02 1 532 . 47 ILE HG13 H 1.42 0.02 1 533 . 47 ILE HD1 H 0.84 0.02 1 534 . 47 ILE CD1 C 12.0 0.5 1 535 . 48 PRO CD C 50.9 0.5 1 536 . 48 PRO CA C 61.1 0.5 1 537 . 48 PRO HA H 5.32 0.02 1 538 . 48 PRO CB C 32.6 0.5 1 539 . 48 PRO HB2 H 1.88 0.02 1 540 . 48 PRO HB3 H 2.09 0.02 1 541 . 48 PRO CG C 26.4 0.5 1 542 . 48 PRO HG2 H 2.02 0.02 2 543 . 48 PRO HG3 H 2.33 0.02 2 544 . 48 PRO HD2 H 4.05 0.02 1 545 . 48 PRO HD3 H 4.05 0.02 1 546 . 49 ALA N N 122.9 0.5 1 547 . 49 ALA H H 9.48 0.02 1 548 . 49 ALA CA C 50.7 0.5 1 549 . 49 ALA HA H 5.14 0.02 1 550 . 49 ALA HB H 1.16 0.02 1 551 . 49 ALA CB C 23.6 0.5 1 552 . 50 GLU N N 120.7 0.5 1 553 . 50 GLU H H 9.04 0.02 1 554 . 50 GLU CA C 54.2 0.5 1 555 . 50 GLU HA H 4.99 0.02 1 556 . 50 GLU CB C 33.1 0.5 1 557 . 50 GLU HB2 H 1.97 0.02 1 558 . 50 GLU HB3 H 2.05 0.02 1 559 . 50 GLU CG C 36.4 0.5 1 560 . 50 GLU HG2 H 2.15 0.02 2 561 . 50 GLU HG3 H 2.19 0.02 2 562 . 51 VAL N N 125.0 0.5 1 563 . 51 VAL H H 8.96 0.02 1 564 . 51 VAL CA C 64.0 0.5 1 565 . 51 VAL HA H 3.84 0.02 1 566 . 51 VAL CB C 31.2 0.5 1 567 . 51 VAL HB H 2.16 0.02 1 568 . 51 VAL HG1 H 0.62 0.02 1 569 . 51 VAL HG2 H 0.70 0.02 1 570 . 51 VAL CG1 C 22.6 0.5 1 571 . 51 VAL CG2 C 22.1 0.5 1 572 . 52 VAL N N 129.6 0.5 1 573 . 52 VAL H H 9.48 0.02 1 574 . 52 VAL CA C 63.1 0.5 1 575 . 52 VAL HA H 4.24 0.02 1 576 . 52 VAL CB C 33.0 0.5 1 577 . 52 VAL HB H 1.86 0.02 1 578 . 52 VAL HG1 H 0.84 0.02 1 579 . 52 VAL HG2 H 0.94 0.02 1 580 . 52 VAL CG1 C 20.3 0.5 1 581 . 52 VAL CG2 C 21.0 0.5 1 582 . 53 GLU N N 118.1 0.5 1 583 . 53 GLU H H 7.62 0.02 1 584 . 53 GLU CA C 56.1 0.5 1 585 . 53 GLU HA H 4.50 0.02 1 586 . 53 GLU CB C 33.5 0.5 1 587 . 53 GLU HB2 H 1.82 0.02 2 588 . 53 GLU HB3 H 2.14 0.02 2 589 . 53 GLU CG C 36.5 0.5 1 590 . 53 GLU HG2 H 2.07 0.02 2 591 . 53 GLU HG3 H 2.27 0.02 2 592 . 54 VAL N N 124.4 0.5 1 593 . 54 VAL H H 8.80 0.02 1 594 . 54 VAL CA C 61.5 0.5 1 595 . 54 VAL HA H 4.71 0.02 1 596 . 54 VAL CB C 34.7 0.5 1 597 . 54 VAL HB H 1.85 0.02 1 598 . 54 VAL HG1 H 0.71 0.02 2 599 . 54 VAL HG2 H 0.69 0.02 2 600 . 54 VAL CG1 C 21.2 0.5 2 601 . 54 VAL CG2 C 21.9 0.5 2 602 . 55 LYS N N 127.5 0.5 1 603 . 55 LYS H H 8.49 0.02 1 604 . 55 LYS CA C 54.5 0.5 1 605 . 55 LYS HA H 4.56 0.02 1 606 . 55 LYS CB C 36.1 0.5 1 607 . 55 LYS HB2 H 1.52 0.02 2 608 . 55 LYS HB3 H 1.62 0.02 2 609 . 55 LYS CG C 24.9 0.5 1 610 . 55 LYS HG2 H 1.06 0.02 2 611 . 55 LYS HG3 H 1.33 0.02 2 612 . 55 LYS CD C 28.7 0.5 1 613 . 55 LYS HD2 H 1.63 0.02 1 614 . 55 LYS HD3 H 1.63 0.02 1 615 . 55 LYS CE C 41.8 0.5 1 616 . 55 LYS HE2 H 2.79 0.02 1 617 . 55 LYS HE3 H 2.79 0.02 1 618 . 56 LYS N N 124.0 0.5 1 619 . 56 LYS H H 8.24 0.02 1 620 . 56 LYS CA C 55.0 0.5 1 621 . 56 LYS HA H 4.84 0.02 1 622 . 56 LYS CB C 33.6 0.5 1 623 . 56 LYS HB2 H 1.46 0.02 2 624 . 56 LYS HB3 H 1.68 0.02 2 625 . 56 LYS CG C 25.2 0.5 1 626 . 56 LYS HG2 H 1.19 0.02 2 627 . 56 LYS HG3 H 1.23 0.02 2 628 . 56 LYS CD C 29.0 0.5 1 629 . 56 LYS HD2 H 1.62 0.02 1 630 . 56 LYS HD3 H 1.62 0.02 1 631 . 56 LYS CE C 42.0 0.5 1 632 . 56 LYS HE2 H 2.89 0.02 1 633 . 56 LYS HE3 H 2.89 0.02 1 634 . 57 TYR N N 123.4 0.5 1 635 . 57 TYR H H 9.14 0.02 1 636 . 57 TYR CA C 56.6 0.5 1 637 . 57 TYR HA H 4.74 0.02 1 638 . 57 TYR CB C 42.9 0.5 1 639 . 57 TYR HB2 H 3.06 0.02 1 640 . 57 TYR HB3 H 2.14 0.02 1 641 . 57 TYR HD1 H 6.83 0.02 1 642 . 57 TYR HD2 H 6.83 0.02 1 643 . 57 TYR HE1 H 6.61 0.02 1 644 . 57 TYR HE2 H 6.61 0.02 1 645 . 57 TYR CD1 C 132.6 0.5 1 646 . 57 TYR CE1 C 117.2 0.5 1 647 . 57 TYR CE2 C 117.2 0.5 1 648 . 57 TYR CD2 C 132.6 0.5 1 649 . 58 GLU N N 118.9 0.5 1 650 . 58 GLU H H 9.05 0.02 1 651 . 58 GLU CA C 58.8 0.5 1 652 . 58 GLU HA H 4.27 0.02 1 653 . 58 GLU CB C 31.1 0.5 1 654 . 58 GLU HB2 H 2.17 0.02 1 655 . 58 GLU HB3 H 2.17 0.02 1 656 . 58 GLU CG C 37.1 0.5 1 657 . 58 GLU HG2 H 2.32 0.02 2 658 . 58 GLU HG3 H 2.43 0.02 2 659 . 59 THR HB H 4.31 0.02 1 660 . 59 THR HG2 H 1.20 0.02 1 661 . 59 THR CG2 C 21.0 0.5 1 662 . 61 ARG CA C 60.3 0.5 1 663 . 61 ARG HA H 3.80 0.02 1 664 . 61 ARG CB C 30.3 0.5 1 665 . 61 ARG HB2 H 1.95 0.02 2 666 . 61 ARG HB3 H 1.98 0.02 2 667 . 61 ARG CG C 29.0 0.5 1 668 . 61 ARG HG2 H 1.71 0.02 1 669 . 61 ARG HG3 H 1.71 0.02 1 670 . 61 ARG CD C 43.2 0.5 1 671 . 61 ARG HD2 H 3.39 0.02 1 672 . 61 ARG HD3 H 3.39 0.02 1 673 . 62 GLN N N 116.6 0.5 1 674 . 62 GLN H H 7.64 0.02 1 675 . 62 GLN CA C 58.8 0.5 1 676 . 62 GLN HA H 3.89 0.02 1 677 . 62 GLN CB C 28.7 0.5 1 678 . 62 GLN HB2 H 2.17 0.02 2 679 . 62 GLN HB3 H 2.21 0.02 2 680 . 62 GLN CG C 33.9 0.5 1 681 . 62 GLN HG2 H 2.51 0.02 2 682 . 62 GLN HG3 H 2.60 0.02 2 683 . 62 GLN NE2 N 112.3 0.5 1 684 . 62 GLN HE21 H 7.22 0.02 1 685 . 62 GLN HE22 H 7.83 0.02 1 686 . 63 VAL N N 117.2 0.5 1 687 . 63 VAL H H 6.91 0.02 1 688 . 63 VAL CA C 65.5 0.5 1 689 . 63 VAL HA H 2.19 0.02 1 690 . 63 VAL CB C 30.5 0.5 1 691 . 63 VAL HB H 1.97 0.02 1 692 . 63 VAL HG1 H 0.53 0.02 1 693 . 63 VAL HG2 H 0.49 0.02 1 694 . 63 VAL CG1 C 21.2 0.5 1 695 . 63 VAL CG2 C 22.6 0.5 1 696 . 64 LEU N N 114.1 0.5 1 697 . 64 LEU H H 7.25 0.02 1 698 . 64 LEU CA C 55.7 0.5 1 699 . 64 LEU HA H 3.99 0.02 1 700 . 64 LEU CB C 42.3 0.5 1 701 . 64 LEU HB2 H 1.36 0.02 2 702 . 64 LEU HB3 H 1.81 0.02 2 703 . 64 LEU CG C 26.7 0.5 1 704 . 64 LEU HG H 1.78 0.02 1 705 . 64 LEU HD1 H 0.55 0.02 2 706 . 64 LEU HD2 H 0.81 0.02 2 707 . 64 LEU CD1 C 26.3 0.5 2 708 . 64 LEU CD2 C 22.7 0.5 2 709 . 65 ARG N N 116.6 0.5 1 710 . 65 ARG H H 7.54 0.02 1 711 . 65 ARG CA C 57.2 0.5 1 712 . 65 ARG HA H 4.36 0.02 1 713 . 65 ARG CB C 31.0 0.5 1 714 . 65 ARG HB2 H 2.01 0.02 1 715 . 65 ARG HB3 H 2.01 0.02 1 716 . 65 ARG CG C 27.3 0.5 1 717 . 65 ARG HG2 H 1.73 0.02 2 718 . 65 ARG HG3 H 1.91 0.02 2 719 . 65 ARG CD C 43.2 0.5 1 720 . 65 ARG HD2 H 3.14 0.02 1 721 . 65 ARG HD3 H 3.14 0.02 1 722 . 66 GLU N N 116.4 0.5 1 723 . 66 GLU H H 7.35 0.02 1 724 . 66 GLU CA C 57.6 0.5 1 725 . 66 GLU HA H 4.47 0.02 1 726 . 66 GLU CB C 32.3 0.5 1 727 . 66 GLU HB2 H 1.85 0.02 1 728 . 66 GLU HB3 H 2.30 0.02 1 729 . 66 GLU CG C 36.5 0.5 1 730 . 66 GLU HG2 H 2.28 0.02 2 731 . 66 GLU HG3 H 2.43 0.02 2 732 . 67 GLU N N 119.2 0.5 1 733 . 67 GLU H H 8.21 0.02 1 734 . 67 GLU CA C 53.0 0.5 1 735 . 67 GLU HA H 4.77 0.02 1 736 . 67 GLU CB C 29.0 0.5 1 737 . 67 GLU HB2 H 1.52 0.02 2 738 . 67 GLU HB3 H 1.75 0.02 2 739 . 67 GLU CG C 36.2 0.5 1 740 . 67 GLU HG2 H 1.53 0.02 2 741 . 67 GLU HG3 H 1.77 0.02 2 742 . 68 PRO CD C 49.6 0.5 1 743 . 68 PRO CA C 61.8 0.5 1 744 . 68 PRO HA H 4.44 0.02 1 745 . 68 PRO CB C 31.0 0.5 1 746 . 68 PRO HB2 H 2.14 0.02 2 747 . 68 PRO HB3 H 2.06 0.02 2 748 . 68 PRO CG C 28.0 0.5 1 749 . 68 PRO HG2 H 2.05 0.02 2 750 . 68 PRO HG3 H 2.12 0.02 2 751 . 68 PRO HD2 H 3.61 0.02 2 752 . 68 PRO HD3 H 3.79 0.02 2 753 . 69 ILE N N 127.0 0.5 1 754 . 69 ILE H H 8.50 0.02 1 755 . 69 ILE CA C 65.1 0.5 1 756 . 69 ILE HA H 3.47 0.02 1 757 . 69 ILE CB C 37.7 0.5 1 758 . 69 ILE HB H 1.97 0.02 1 759 . 69 ILE HG2 H 1.03 0.02 1 760 . 69 ILE CG2 C 17.4 0.5 1 761 . 69 ILE CG1 C 30.3 0.5 1 762 . 69 ILE HG12 H 1.15 0.02 1 763 . 69 ILE HG13 H 1.97 0.02 1 764 . 69 ILE HD1 H 1.06 0.02 1 765 . 69 ILE CD1 C 13.5 0.5 1 766 . 70 ASP N N 117.2 0.5 1 767 . 70 ASP H H 8.80 0.02 1 768 . 70 ASP CA C 55.4 0.5 1 769 . 70 ASP HA H 4.30 0.02 1 770 . 70 ASP CB C 39.4 0.5 1 771 . 70 ASP HB2 H 2.72 0.02 2 772 . 70 ASP HB3 H 2.61 0.02 2 773 . 71 LYS N N 114.6 0.5 1 774 . 71 LYS H H 7.07 0.02 1 775 . 71 LYS CA C 55.8 0.5 1 776 . 71 LYS HA H 4.62 0.02 1 777 . 71 LYS CB C 33.0 0.5 1 778 . 71 LYS HB2 H 1.84 0.02 1 779 . 71 LYS HB3 H 1.68 0.02 1 780 . 71 LYS CG C 25.2 0.5 1 781 . 71 LYS HG2 H 1.44 0.02 2 782 . 71 LYS HG3 H 1.56 0.02 2 783 . 71 LYS CD C 29.3 0.5 1 784 . 71 LYS HD2 H 1.69 0.02 1 785 . 71 LYS HD3 H 1.69 0.02 1 786 . 71 LYS CE C 41.8 0.5 1 787 . 71 LYS HE2 H 2.94 0.02 1 788 . 71 LYS HE3 H 2.94 0.02 1 789 . 72 ILE N N 119.5 0.5 1 790 . 72 ILE H H 7.49 0.02 1 791 . 72 ILE CA C 62.8 0.5 1 792 . 72 ILE HA H 3.96 0.02 1 793 . 72 ILE CB C 40.0 0.5 1 794 . 72 ILE HB H 1.44 0.02 1 795 . 72 ILE HG2 H -0.06 0.02 1 796 . 72 ILE CG2 C 16.8 0.5 1 797 . 72 ILE CG1 C 27.8 0.5 1 798 . 72 ILE HG12 H 0.26 0.02 1 799 . 72 ILE HG13 H 1.66 0.02 1 800 . 72 ILE HD1 H 0.50 0.02 1 801 . 72 ILE CD1 C 13.9 0.5 1 802 . 73 PHE N N 115.6 0.5 1 803 . 73 PHE H H 8.91 0.02 1 804 . 73 PHE CA C 52.7 0.5 1 805 . 73 PHE HA H 5.33 0.02 1 806 . 73 PHE CB C 41.0 0.5 1 807 . 73 PHE HB2 H 2.68 0.02 2 808 . 73 PHE HB3 H 3.13 0.02 2 809 . 73 PHE HD1 H 6.99 0.02 1 810 . 73 PHE HD2 H 6.99 0.02 1 811 . 73 PHE HE1 H 6.65 0.02 1 812 . 73 PHE HE2 H 6.65 0.02 1 813 . 73 PHE CD1 C 130.4 0.5 1 814 . 73 PHE CE1 C 131.0 0.5 1 815 . 73 PHE CE2 C 131.0 0.5 1 816 . 73 PHE CD2 C 130.4 0.5 1 817 . 74 PRO CD C 50.4 0.5 1 818 . 74 PRO CA C 64.1 0.5 1 819 . 74 PRO HA H 4.80 0.02 1 820 . 74 PRO CB C 32.1 0.5 1 821 . 74 PRO HB2 H 2.09 0.02 2 822 . 74 PRO HB3 H 2.50 0.02 2 823 . 74 PRO CG C 26.7 0.5 1 824 . 74 PRO HG2 H 1.90 0.02 2 825 . 74 PRO HG3 H 1.84 0.02 2 826 . 74 PRO HD2 H 3.39 0.02 2 827 . 74 PRO HD3 H 4.21 0.02 2 828 . 75 ASP N N 114.6 0.5 1 829 . 75 ASP H H 8.64 0.02 1 830 . 75 ASP CA C 53.9 0.5 1 831 . 75 ASP HA H 4.43 0.02 1 832 . 75 ASP CB C 38.0 0.5 1 833 . 75 ASP HB2 H 2.56 0.02 1 834 . 75 ASP HB3 H 2.81 0.02 1 835 . 76 LYS N N 116.2 0.5 1 836 . 76 LYS H H 8.67 0.02 1 837 . 76 LYS CA C 57.4 0.5 1 838 . 76 LYS HA H 3.76 0.02 1 839 . 76 LYS CB C 29.9 0.5 1 840 . 76 LYS HB2 H 1.89 0.02 1 841 . 76 LYS HB3 H 1.89 0.02 1 842 . 76 LYS CG C 25.0 0.5 1 843 . 76 LYS HG2 H 1.25 0.02 2 844 . 76 LYS HG3 H 1.42 0.02 2 845 . 76 LYS CD C 29.4 0.5 1 846 . 76 LYS HD2 H 1.70 0.02 2 847 . 76 LYS HD3 H 1.74 0.02 2 848 . 76 LYS CE C 42.0 0.5 1 849 . 76 LYS HE2 H 3.01 0.02 1 850 . 76 LYS HE3 H 3.01 0.02 1 851 . 77 PRO CD C 50.6 0.5 1 852 . 77 PRO CA C 62.6 0.5 1 853 . 77 PRO HA H 4.56 0.02 1 854 . 77 PRO CB C 31.1 0.5 1 855 . 77 PRO HB2 H 1.76 0.02 1 856 . 77 PRO HB3 H 1.88 0.02 1 857 . 77 PRO CG C 26.8 0.5 1 858 . 77 PRO HG2 H 1.33 0.02 1 859 . 77 PRO HG3 H 1.33 0.02 1 860 . 77 PRO HD2 H 3.53 0.02 2 861 . 77 PRO HD3 H 3.61 0.02 2 862 . 78 SER N N 113.5 0.5 1 863 . 78 SER H H 7.87 0.02 1 864 . 78 SER CA C 57.0 0.5 1 865 . 78 SER HA H 4.36 0.02 1 866 . 78 SER CB C 64.6 0.5 1 867 . 78 SER HB2 H 4.10 0.02 1 868 . 78 SER HB3 H 4.39 0.02 1 869 . 79 PHE N N 121.8 0.5 1 870 . 79 PHE H H 8.96 0.02 1 871 . 79 PHE CA C 62.3 0.5 1 872 . 79 PHE HA H 3.91 0.02 1 873 . 79 PHE CB C 39.2 0.5 1 874 . 79 PHE HB2 H 3.11 0.02 1 875 . 79 PHE HB3 H 3.24 0.02 1 876 . 79 PHE HD1 H 7.15 0.02 1 877 . 79 PHE HD2 H 7.15 0.02 1 878 . 79 PHE HE1 H 7.24 0.02 1 879 . 79 PHE HE2 H 7.24 0.02 1 880 . 79 PHE CD1 C 131.2 0.5 1 881 . 79 PHE CE1 C 130.8 0.5 1 882 . 79 PHE CZ C 128.5 0.5 1 883 . 79 PHE HZ H 7.22 0.02 1 884 . 79 PHE CE2 C 130.8 0.5 1 885 . 79 PHE CD2 C 131.2 0.5 1 886 . 80 GLU N N 115.6 0.5 1 887 . 80 GLU H H 8.89 0.02 1 888 . 80 GLU CA C 59.7 0.5 1 889 . 80 GLU HA H 3.83 0.02 1 890 . 80 GLU CB C 29.0 0.5 1 891 . 80 GLU HB2 H 1.98 0.02 1 892 . 80 GLU HB3 H 2.09 0.02 1 893 . 80 GLU CG C 36.7 0.5 1 894 . 80 GLU HG2 H 2.43 0.02 1 895 . 80 GLU HG3 H 2.43 0.02 1 896 . 81 LYS N N 120.4 0.5 1 897 . 81 LYS H H 7.68 0.02 1 898 . 81 LYS CA C 58.7 0.5 1 899 . 81 LYS HA H 3.89 0.02 1 900 . 81 LYS CB C 32.0 0.5 1 901 . 81 LYS HB2 H 1.69 0.02 1 902 . 81 LYS HB3 H 1.84 0.02 1 903 . 81 LYS CG C 25.5 0.5 1 904 . 81 LYS HG2 H 1.18 0.02 2 905 . 81 LYS HG3 H 1.42 0.02 2 906 . 81 LYS CD C 29.0 0.5 1 907 . 81 LYS HD2 H 1.64 0.02 2 908 . 81 LYS HD3 H 1.67 0.02 2 909 . 81 LYS CE C 41.9 0.5 1 910 . 81 LYS HE2 H 2.98 0.02 1 911 . 81 LYS HE3 H 2.98 0.02 1 912 . 82 ALA N N 123.0 0.5 1 913 . 82 ALA H H 8.84 0.02 1 914 . 82 ALA CA C 54.7 0.5 1 915 . 82 ALA HA H 3.27 0.02 1 916 . 82 ALA HB H 1.33 0.02 1 917 . 82 ALA CB C 18.6 0.5 1 918 . 83 LEU N N 117.4 0.5 1 919 . 83 LEU H H 8.07 0.02 1 920 . 83 LEU CA C 57.7 0.5 1 921 . 83 LEU HA H 3.65 0.02 1 922 . 83 LEU CB C 41.3 0.5 1 923 . 83 LEU HB2 H 1.05 0.02 2 924 . 83 LEU HB3 H 1.56 0.02 2 925 . 83 LEU CG C 25.4 0.5 1 926 . 83 LEU HG H 0.86 0.02 1 927 . 83 LEU HD1 H 0.55 0.02 2 928 . 83 LEU HD2 H 0.71 0.02 2 929 . 83 LEU CD1 C 25.0 0.5 2 930 . 83 LEU CD2 C 24.3 0.5 2 931 . 84 LYS N N 117.7 0.5 1 932 . 84 LYS H H 7.45 0.02 1 933 . 84 LYS CA C 58.9 0.5 1 934 . 84 LYS HA H 3.90 0.02 1 935 . 84 LYS CB C 31.9 0.5 1 936 . 84 LYS HB2 H 1.83 0.02 1 937 . 84 LYS HB3 H 1.83 0.02 1 938 . 84 LYS CG C 25.0 0.5 1 939 . 84 LYS HG2 H 1.44 0.02 2 940 . 84 LYS HG3 H 1.55 0.02 2 941 . 84 LYS CD C 28.9 0.5 1 942 . 84 LYS HD2 H 1.66 0.02 1 943 . 84 LYS HD3 H 1.66 0.02 1 944 . 84 LYS CE C 41.8 0.5 1 945 . 84 LYS HE2 H 2.99 0.02 1 946 . 84 LYS HE3 H 2.99 0.02 1 947 . 85 ARG N N 118.1 0.5 1 948 . 85 ARG H H 7.60 0.02 1 949 . 85 ARG CA C 59.6 0.5 1 950 . 85 ARG HA H 3.87 0.02 1 951 . 85 ARG CB C 29.5 0.5 1 952 . 85 ARG HB2 H 1.34 0.02 1 953 . 85 ARG HB3 H 1.34 0.02 1 954 . 85 ARG CG C 27.0 0.5 1 955 . 85 ARG HG2 H 1.67 0.02 1 956 . 85 ARG HG3 H 1.67 0.02 1 957 . 85 ARG CD C 43.1 0.5 1 958 . 85 ARG HD2 H 3.23 0.02 1 959 . 85 ARG HD3 H 3.23 0.02 1 960 . 86 PHE N N 117.3 0.5 1 961 . 86 PHE H H 7.38 0.02 1 962 . 86 PHE CA C 55.0 0.5 1 963 . 86 PHE HA H 4.33 0.02 1 964 . 86 PHE CB C 39.0 0.5 1 965 . 86 PHE HB2 H 2.26 0.02 1 966 . 86 PHE HB3 H 2.26 0.02 1 967 . 86 PHE HD1 H 7.18 0.02 1 968 . 86 PHE HD2 H 7.18 0.02 1 969 . 86 PHE HE1 H 7.14 0.02 1 970 . 86 PHE HE2 H 7.14 0.02 1 971 . 86 PHE CD1 C 129.6 0.5 1 972 . 86 PHE CE1 C 129.3 0.5 1 973 . 86 PHE CZ C 128.0 0.5 1 974 . 86 PHE HZ H 6.76 0.02 1 975 . 86 PHE CE2 C 129.3 0.5 1 976 . 86 PHE CD2 C 129.6 0.5 1 977 . 87 HIS CB C 29.9 0.5 1 978 . 87 HIS HB2 H 3.06 0.02 1 979 . 87 HIS HB3 H 3.22 0.02 1 980 . 87 HIS CD2 C 120.3 0.5 1 981 . 87 HIS CE1 C 136.3 0.5 1 982 . 87 HIS HD2 H 7.09 0.02 1 983 . 87 HIS HE1 H 8.21 0.02 1 984 . 88 ASN N N 116.3 0.5 1 985 . 88 ASN H H 8.27 0.02 1 986 . 88 ASN CA C 54.6 0.5 1 987 . 88 ASN HA H 4.58 0.02 1 988 . 88 ASN CB C 38.4 0.5 1 989 . 88 ASN HB2 H 2.77 0.02 1 990 . 88 ASN HB3 H 2.87 0.02 1 991 . 88 ASN ND2 N 111.5 0.5 1 992 . 88 ASN HD21 H 6.85 0.02 1 993 . 88 ASN HD22 H 7.52 0.02 1 994 . 89 MET CG C 36.0 0.5 1 995 . 89 MET HG2 H 2.04 0.02 2 996 . 89 MET HG3 H 2.26 0.02 2 997 . 89 MET HE H 2.16 0.02 1 998 . 89 MET CE C 16.9 0.5 1 999 . 90 TYR HD1 H 7.38 0.02 1 1000 . 90 TYR HD2 H 7.38 0.02 1 1001 . 90 TYR HE1 H 7.13 0.02 1 1002 . 90 TYR HE2 H 7.13 0.02 1 1003 . 90 TYR CD1 C 134.1 0.5 1 1004 . 90 TYR CE1 C 117.3 0.5 1 1005 . 90 TYR CE2 C 117.3 0.5 1 1006 . 90 TYR CD2 C 134.1 0.5 1 1007 . 93 TRP HB2 H 3.58 0.02 1 1008 . 93 TRP HB3 H 3.58 0.02 1 1009 . 93 TRP CD1 C 127.2 0.5 1 1010 . 93 TRP CE3 C 120.1 0.5 1 1011 . 93 TRP HD1 H 7.64 0.02 1 1012 . 93 TRP HE3 H 7.47 0.02 1 1013 . 93 TRP CZ3 C 121.5 0.5 1 1014 . 93 TRP CZ2 C 113.8 0.5 1 1015 . 93 TRP HZ3 H 7.12 0.02 1 1016 . 93 TRP CH2 C 123.8 0.5 1 1017 . 93 TRP HZ2 H 7.47 0.02 1 1018 . 93 TRP HH2 H 7.26 0.02 1 1019 . 96 TYR HA H 4.60 0.02 1 1020 . 96 TYR HB2 H 3.03 0.02 2 1021 . 96 TYR HB3 H 2.52 0.02 2 1022 . 96 TYR HD1 H 7.04 0.02 1 1023 . 96 TYR HD2 H 7.04 0.02 1 1024 . 96 TYR HE1 H 6.86 0.02 1 1025 . 96 TYR HE2 H 6.86 0.02 1 1026 . 96 TYR CD1 C 132.4 0.5 1 1027 . 96 TYR CE1 C 116.9 0.5 1 1028 . 96 TYR CE2 C 116.9 0.5 1 1029 . 96 TYR CD2 C 132.4 0.5 1 1030 . 98 TYR HA H 4.37 0.02 1 1031 . 98 TYR HB2 H 2.98 0.02 1 1032 . 98 TYR HB3 H 2.98 0.02 1 1033 . 98 TYR HD1 H 7.12 0.02 1 1034 . 98 TYR HD2 H 7.12 0.02 1 1035 . 98 TYR HE1 H 6.88 0.02 1 1036 . 98 TYR HE2 H 6.88 0.02 1 1037 . 98 TYR CD1 C 131.7 0.5 1 1038 . 98 TYR CE1 C 117.9 0.5 1 1039 . 98 TYR CE2 C 117.9 0.5 1 1040 . 98 TYR CD2 C 131.7 0.5 1 1041 . 100 VAL CA C 61.2 0.5 1 1042 . 100 VAL HA H 3.74 0.02 1 1043 . 100 VAL CB C 34.8 0.5 1 1044 . 100 VAL HB H 1.10 0.02 1 1045 . 100 VAL HG1 H -0.29 0.02 1 1046 . 100 VAL HG2 H -0.06 0.02 1 1047 . 100 VAL CG1 C 20.1 0.5 1 1048 . 100 VAL CG2 C 22.8 0.5 1 1049 . 101 LEU CA C 52.7 0.5 1 1050 . 101 LEU HA H 5.01 0.02 1 1051 . 101 LEU CB C 45.2 0.5 1 1052 . 101 LEU HB2 H 1.00 0.02 1 1053 . 101 LEU HB3 H 1.45 0.02 1 1054 . 101 LEU CG C 27.0 0.5 1 1055 . 101 LEU HG H 1.27 0.02 1 1056 . 101 LEU HD1 H 0.62 0.02 2 1057 . 101 LEU HD2 H 0.54 0.02 2 1058 . 101 LEU CD1 C 22.7 0.5 2 1059 . 101 LEU CD2 C 26.1 0.5 2 1060 . 102 ALA N N 123.4 0.5 1 1061 . 102 ALA H H 9.16 0.02 1 1062 . 102 ALA CA C 50.8 0.5 1 1063 . 102 ALA HA H 4.75 0.02 1 1064 . 102 ALA HB H 1.26 0.02 1 1065 . 102 ALA CB C 19.9 0.5 1 1066 . 103 ILE N N 125.0 0.5 1 1067 . 103 ILE H H 9.12 0.02 1 1068 . 103 ILE CA C 60.6 0.5 1 1069 . 103 ILE HA H 4.35 0.02 1 1070 . 103 ILE CB C 39.9 0.5 1 1071 . 103 ILE HB H 2.01 0.02 1 1072 . 103 ILE HG2 H 0.84 0.02 1 1073 . 103 ILE CG2 C 18.9 0.5 1 1074 . 103 ILE CG1 C 27.2 0.5 1 1075 . 103 ILE HG12 H 0.70 0.02 1 1076 . 103 ILE HG13 H 1.55 0.02 1 1077 . 103 ILE HD1 H 0.62 0.02 1 1078 . 103 ILE CD1 C 13.9 0.5 1 1079 . 104 LYS N N 129.2 0.5 1 1080 . 104 LYS H H 9.30 0.02 1 1081 . 104 LYS CA C 55.5 0.5 1 1082 . 104 LYS HA H 5.07 0.02 1 1083 . 104 LYS CB C 32.6 0.5 1 1084 . 104 LYS HB2 H 1.83 0.02 1 1085 . 104 LYS HB3 H 1.86 0.02 1 1086 . 104 LYS CG C 26.1 0.5 1 1087 . 104 LYS HG2 H 1.15 0.02 2 1088 . 104 LYS HG3 H 1.35 0.02 2 1089 . 104 LYS CD C 29.0 0.5 1 1090 . 104 LYS HD2 H 1.59 0.02 1 1091 . 104 LYS HD3 H 1.59 0.02 1 1092 . 104 LYS CE C 42.0 0.5 1 1093 . 104 LYS HE2 H 2.69 0.02 2 1094 . 104 LYS HE3 H 2.79 0.02 2 1095 . 105 PHE N N 121.7 0.5 1 1096 . 105 PHE H H 8.11 0.02 1 1097 . 105 PHE CA C 55.3 0.5 1 1098 . 105 PHE HA H 5.84 0.02 1 1099 . 105 PHE CB C 42.8 0.5 1 1100 . 105 PHE HB2 H 2.48 0.02 1 1101 . 105 PHE HB3 H 3.01 0.02 1 1102 . 105 PHE HD1 H 6.92 0.02 1 1103 . 105 PHE HD2 H 6.92 0.02 1 1104 . 105 PHE HE1 H 7.19 0.02 1 1105 . 105 PHE HE2 H 7.19 0.02 1 1106 . 105 PHE CD1 C 131.4 0.5 1 1107 . 105 PHE CE1 C 130.0 0.5 1 1108 . 105 PHE CZ C 129.4 0.5 1 1109 . 105 PHE HZ H 6.79 0.02 1 1110 . 105 PHE CE2 C 130.0 0.5 1 1111 . 105 PHE CD2 C 131.4 0.5 1 1112 . 106 ARG N N 118.7 0.5 1 1113 . 106 ARG H H 9.00 0.02 1 1114 . 106 ARG CA C 54.1 0.5 1 1115 . 106 ARG HA H 4.95 0.02 1 1116 . 106 ARG CB C 33.4 0.5 1 1117 . 106 ARG HB2 H 1.79 0.02 1 1118 . 106 ARG HB3 H 1.79 0.02 1 1119 . 106 ARG CG C 26.9 0.5 1 1120 . 106 ARG HG2 H 1.61 0.02 1 1121 . 106 ARG HG3 H 1.61 0.02 1 1122 . 106 ARG CD C 43.3 0.5 1 1123 . 106 ARG HD2 H 3.14 0.02 2 1124 . 106 ARG HD3 H 3.25 0.02 2 1125 . 107 VAL N N 127.0 0.5 1 1126 . 107 VAL H H 9.32 0.02 1 1127 . 107 VAL CA C 63.9 0.5 1 1128 . 107 VAL HA H 4.22 0.02 1 1129 . 107 VAL CB C 32.3 0.5 1 1130 . 107 VAL HB H 2.12 0.02 1 1131 . 107 VAL HG1 H 1.10 0.02 1 1132 . 107 VAL HG2 H 1.12 0.02 1 1133 . 107 VAL CG1 C 21.3 0.5 1 1134 . 107 VAL CG2 C 22.9 0.5 1 1135 . 108 LEU N N 128.0 0.5 1 1136 . 108 LEU H H 8.43 0.02 1 1137 . 108 LEU CA C 54.4 0.5 1 1138 . 108 LEU HA H 4.50 0.02 1 1139 . 108 LEU CB C 42.9 0.5 1 1140 . 108 LEU HB2 H 1.57 0.02 1 1141 . 108 LEU HB3 H 1.57 0.02 1 1142 . 108 LEU CG C 27.0 0.5 1 1143 . 108 LEU HG H 1.64 0.02 1 1144 . 108 LEU HD1 H 0.92 0.02 1 1145 . 108 LEU HD2 H 0.87 0.02 1 1146 . 108 LEU CD1 C 22.6 0.5 1 1147 . 108 LEU CD2 C 25.4 0.5 1 1148 . 109 GLY N N 108.4 0.5 1 1149 . 109 GLY H H 8.41 0.02 1 1150 . 109 GLY CA C 45.1 0.5 1 1151 . 109 GLY HA2 H 3.96 0.02 2 1152 . 109 GLY HA3 H 4.00 0.02 2 1153 . 110 ARG N N 119.8 0.5 1 1154 . 110 ARG H H 8.25 0.02 1 1155 . 110 ARG CA C 55.9 0.5 1 1156 . 110 ARG HA H 4.38 0.02 1 1157 . 110 ARG CB C 30.7 0.5 1 1158 . 110 ARG HB2 H 1.75 0.02 2 1159 . 110 ARG HB3 H 1.89 0.02 2 1160 . 110 ARG CG C 26.8 0.5 1 1161 . 110 ARG HG2 H 1.62 0.02 2 1162 . 110 ARG HG3 H 1.66 0.02 2 1163 . 110 ARG CD C 43.2 0.5 1 1164 . 110 ARG HD2 H 3.22 0.02 1 1165 . 110 ARG HD3 H 3.22 0.02 1 1166 . 111 ASP N N 120.9 0.5 1 1167 . 111 ASP H H 8.45 0.02 1 1168 . 111 ASP CA C 54.6 0.5 1 1169 . 111 ASP HA H 4.57 0.02 1 1170 . 111 ASP CB C 41.1 0.5 1 1171 . 111 ASP HB2 H 2.62 0.02 1 1172 . 111 ASP HB3 H 2.73 0.02 1 1173 . 112 LYS N N 121.4 0.5 1 1174 . 112 LYS H H 8.33 0.02 1 1175 . 112 LYS CA C 56.7 0.5 1 1176 . 112 LYS HA H 4.21 0.02 1 1177 . 112 LYS CB C 32.6 0.5 1 1178 . 112 LYS HB2 H 1.79 0.02 2 1179 . 112 LYS HB3 H 1.84 0.02 2 1180 . 112 LYS CG C 24.6 0.5 1 1181 . 112 LYS HG2 H 1.43 0.02 1 1182 . 112 LYS HG3 H 1.43 0.02 1 1183 . 112 LYS CD C 28.9 0.5 1 1184 . 112 LYS HD2 H 1.67 0.02 1 1185 . 112 LYS HD3 H 1.67 0.02 1 1186 . 112 LYS CE C 41.8 0.5 1 1187 . 112 LYS HE2 H 2.99 0.02 1 1188 . 112 LYS HE3 H 2.99 0.02 1 1189 . 113 GLU N N 120.8 0.5 1 1190 . 113 GLU H H 8.39 0.02 1 1191 . 113 GLU CA C 57.0 0.5 1 1192 . 113 GLU HA H 4.20 0.02 1 1193 . 113 GLU CB C 29.7 0.5 1 1194 . 113 GLU HB2 H 1.96 0.02 2 1195 . 113 GLU HB3 H 2.04 0.02 2 1196 . 113 GLU CG C 36.1 0.5 1 1197 . 113 GLU HG2 H 2.28 0.02 2 1198 . 113 GLU HG3 H 2.25 0.02 2 stop_ save_