data_4493 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the designed hydrophobic core mutant of ubiquitin, 1D7 ; _BMRB_accession_number 4493 _BMRB_flat_file_name bmr4493.str _Entry_type original _Submission_date 1999-04-08 _Accession_date 1999-12-06 _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 Johnson E. C. . 2 Lazar G. A. . 3 Desjarlais J. R. . 4 Handel T. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 466 "13C chemical shifts" 273 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-06-16 original author . stop_ _Original_release_date 2000-06-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and dynamics of a designed hydrophobic core variant of ubiquitin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99404942 _PubMed_ID 10467150 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson E. C. . 2 Lazar G. A. . 3 Desjarlais J. R. . 4 Handel T. M. . stop_ _Journal_abbreviation Structure _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 967 _Page_last 976 _Year 1999 _Details . loop_ _Keyword 'designed core mutant' ubiquitin stop_ save_ ################################## # Molecular system description # ################################## save_system_Ubq_1D7 _Saveframe_category molecular_system _Mol_system_name 'Ubiquitin core mutant 1D7' _Abbreviation_common 'Ubq 1D7' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ubiquitin core mutant 1D7' $Ubq_1D7 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ubq_1D7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Ubiquitin core mutant 1D7' _Name_variant I3V,V5L,I13V,L15I,I23V,V26F,I67L _Abbreviation_common Ubq_1D7 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQVFLKTLTGKTVTIEVEPS DTVENFKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTIHLVLRLRGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 VAL 4 PHE 5 LEU 6 LYS 7 THR 8 LEU 9 THR 10 GLY 11 LYS 12 THR 13 VAL 14 THR 15 ILE 16 GLU 17 VAL 18 GLU 19 PRO 20 SER 21 ASP 22 THR 23 VAL 24 GLU 25 ASN 26 PHE 27 LYS 28 ALA 29 LYS 30 ILE 31 GLN 32 ASP 33 LYS 34 GLU 35 GLY 36 ILE 37 PRO 38 PRO 39 ASP 40 GLN 41 GLN 42 ARG 43 LEU 44 ILE 45 PHE 46 ALA 47 GLY 48 LYS 49 GLN 50 LEU 51 GLU 52 ASP 53 GLY 54 ARG 55 THR 56 LEU 57 SER 58 ASP 59 TYR 60 ASN 61 ILE 62 GLN 63 LYS 64 GLU 65 SER 66 THR 67 ILE 68 HIS 69 LEU 70 VAL 71 LEU 72 ARG 73 LEU 74 ARG 75 GLY 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 1UD7 "Solution Structure Of The Designed Hydrophobic Core Mutant Of Ubiquitin, 1d7" 100.00 76 100.00 100.00 2.74e-46 DBJ BAB79488 "ribosomal protein S27A [Homo sapiens]" 53.95 121 97.56 100.00 1.79e-19 EMBL CAA25706 "unnamed protein product [Saccharomyces cerevisiae]" 50.00 191 97.37 100.00 9.15e-16 EMBL CAD91438 "ribosomal protein L40 [Crassostrea gigas]" 55.26 94 97.62 100.00 1.07e-20 EMBL CAG28691 "polyubiquitin [Fusarium fujikuroi]" 51.32 116 97.44 100.00 2.13e-17 EMBL CAK80500 "unnamed protein product [Paramecium tetraurelia]" 64.47 358 97.96 100.00 1.29e-23 EMBL CDJ67220 "hypothetical protein ENH_00032480, partial [Eimeria necatrix]" 65.79 127 98.00 100.00 1.69e-25 GB AAA36787 "ubiquitin precursor, partial [Homo sapiens]" 52.63 269 97.50 100.00 1.12e-17 GB AAM46896 "polyubiquitin [Tribolium castaneum]" 63.16 112 97.92 100.00 2.32e-24 GB AAO66467 "polyubiquitin [Camelus dromedarius]" 50.00 108 97.37 100.00 1.99e-16 GB AAV84266 "ubiquitin [Culicoides sonorensis]" 50.00 191 97.37 100.00 1.00e-15 GB ABC94632 "ubiquitin C [Ictalurus punctatus]" 51.32 192 97.44 100.00 8.75e-17 PRF 1101405A "ubiquitin precursor" 50.00 191 97.37 100.00 9.44e-16 REF XP_001447897 "hypothetical protein [Paramecium tetraurelia strain d4-2]" 64.47 358 97.96 100.00 1.29e-23 REF XP_001621345 "hypothetical protein NEMVEDRAFT_v1g145228 [Nematostella vectensis]" 55.26 64 97.62 100.00 1.42e-20 REF XP_004595836 "PREDICTED: ubiquitin-60S ribosomal protein L40 [Ochotona princeps]" 53.95 102 97.56 100.00 1.21e-19 REF XP_005908561 "PREDICTED: uncharacterized protein LOC102278576 [Bos mutus]" 61.84 239 97.87 100.00 3.93e-23 REF XP_007603155 "ubiquitin-40S ribosomal protein S27a, partial [Colletotrichum fioriniae PJ7]" 56.58 122 97.67 100.00 4.37e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Ubq_1D7 . . . . . . engineered stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Ubq_1D7 'recombinant technology' 'E. coli' Escherichia coli BL21 PlysS . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ubq_1D7 2 mM '[U-13C; U-15N]' 'sodium acetate D3' 25 mM . 'sodium azide' 0.02 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_edited_3D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N edited 3D NOESY' _Sample_label . save_ save_13C_edited_3D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C edited 3D NOESY' _Sample_label . save_ save_13C/13C_edited_4D_noesy_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/13C edited 4D noesy' _Sample_label . save_ save_3D_3Jhnha_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 3Jhnha' _Sample_label . save_ save_3D_hacahb_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hacahb' _Sample_label . save_ save_2D_3Jncg_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 3Jncg' _Sample_label . save_ save_2d_3Jcocg_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2d 3Jcocg' _Sample_label . save_ save_long_range_3Jcc_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'long range 3Jcc' _Sample_label . save_ save_3D_15N_ROESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N ROESY' _Sample_label . save_ save_3D_15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N TOCSY' _Sample_label . save_ save_1Dnh_residual_dipolar_couplings_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1Dnh residual dipolar couplings' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N edited 3D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C edited 3D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/13C edited 4D noesy' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 3Jhnha' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hacahb' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 3Jncg' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2d 3Jcocg' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'long range 3Jcc' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N ROESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1Dnh residual dipolar couplings' _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 5.8 . n/a pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N edited 3D NOESY' '13C edited 3D NOESY' '13C/13C edited 4D noesy' '3D 3Jhnha' '3D hacahb' '2D 3Jncg' '2d 3Jcocg' 'long range 3Jcc' '3D 15N ROESY' '3D 15N TOCSY' '1Dnh residual dipolar couplings' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chem_shift_ref _Mol_system_component_name 'Ubiquitin core mutant 1D7' _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 54.38 0.08 1 2 . 1 MET HA H 4.179 0.002 1 3 . 1 MET CB C 33.17 0.04 1 4 . 1 MET HB2 H 2.122 0.005 1 5 . 1 MET HB3 H 2.017 0.003 1 6 . 1 MET CG C 30.52 0.05 1 7 . 1 MET HG2 H 2.493 0.003 1 8 . 1 MET HG3 H 2.020 0.003 1 9 . 1 MET CE C 17.55 0.05 1 10 . 1 MET HE H 1.520 0.001 1 11 . 2 GLN N N 123.45 0.00 1 12 . 2 GLN H H 8.904 0.001 1 13 . 2 GLN CA C 55.81 0.05 1 14 . 2 GLN HA H 4.777 0.012 1 15 . 2 GLN CB C 30.09 0.03 1 16 . 2 GLN HB2 H 1.885 0.003 1 17 . 2 GLN HB3 H 1.668 0.005 1 18 . 2 GLN CG C 34.37 0.05 1 19 . 2 GLN HG2 H 2.304 0.008 1 20 . 2 GLN HG3 H 1.986 0.001 1 21 . 2 GLN NE2 N 111.88 0.01 1 22 . 2 GLN HE21 H 7.653 0.000 1 23 . 2 GLN HE22 H 6.724 0.000 1 24 . 3 VAL N N 116.34 0.00 1 25 . 3 VAL H H 8.556 0.001 1 26 . 3 VAL CA C 59.21 0.07 1 27 . 3 VAL HA H 4.178 0.004 1 28 . 3 VAL CB C 34.56 0.04 1 29 . 3 VAL HB H 2.050 0.001 1 30 . 3 VAL CG1 C 22.14 0.04 1 31 . 3 VAL HG1 H 0.569 0.004 2 32 . 3 VAL CG2 C 19.02 0.03 1 33 . 3 VAL HG2 H 0.580 0.005 2 34 . 4 PHE N N 118.57 0.00 1 35 . 4 PHE H H 8.752 0.002 1 36 . 4 PHE CA C 55.39 0.07 1 37 . 4 PHE HA H 5.444 0.005 1 38 . 4 PHE CB C 40.60 0.03 1 39 . 4 PHE HB2 H 2.811 0.004 1 40 . 4 PHE HB3 H 3.117 0.007 1 41 . 4 PHE CZ C 129.38 0.04 1 42 . 4 PHE HZ H 7.244 0.004 1 43 . 4 PHE CD1 C 131.71 0.04 1 44 . 4 PHE CD2 C 131.71 0.04 1 45 . 4 PHE HD1 H 7.046 0.006 1 46 . 4 PHE HD2 H 7.046 0.006 1 47 . 4 PHE CE1 C 130.97 0.08 1 48 . 4 PHE CE2 C 130.97 0.08 1 49 . 4 PHE HE1 H 7.265 0.001 1 50 . 4 PHE HE2 H 7.265 0.001 1 51 . 5 LEU N N 124.42 0.00 1 52 . 5 LEU H H 9.474 0.001 1 53 . 5 LEU CA C 52.21 0.05 1 54 . 5 LEU HA H 5.444 0.002 1 55 . 5 LEU CB C 45.58 0.03 1 56 . 5 LEU HB2 H 1.902 0.006 1 57 . 5 LEU HB3 H 1.124 0.004 1 58 . 5 LEU CG C 27.00 0.03 1 59 . 5 LEU HG H 1.306 0.006 1 60 . 5 LEU CD1 C 24.74 0.06 1 61 . 5 LEU HD1 H 0.754 0.003 2 62 . 5 LEU CD2 C 26.43 0.05 1 63 . 5 LEU HD2 H 0.685 0.005 2 64 . 6 LYS N N 127.14 0.00 1 65 . 6 LYS H H 8.869 0.000 1 66 . 6 LYS CA C 54.44 0.08 1 67 . 6 LYS HA H 5.200 0.006 1 68 . 6 LYS CB C 33.68 0.05 1 69 . 6 LYS HB2 H 1.652 0.006 1 70 . 6 LYS HB3 H 1.331 0.008 1 71 . 6 LYS CG C 24.84 0.04 1 72 . 6 LYS HG2 H 1.384 0.009 1 73 . 6 LYS HG3 H 1.211 0.009 1 74 . 6 LYS CD C 28.90 0.05 1 75 . 6 LYS CE C 41.99 0.00 1 76 . 6 LYS HD2 H 1.537 0.008 1 77 . 6 LYS HD3 H 1.537 0.008 1 78 . 6 LYS HE2 H 2.901 0.002 1 79 . 6 LYS HE3 H 2.901 0.002 1 80 . 7 THR N N 116.27 0.00 1 81 . 7 THR H H 8.658 0.001 1 82 . 7 THR CA C 61.05 0.06 1 83 . 7 THR HA H 4.700 0.000 1 84 . 7 THR CB C 70.18 0.08 1 85 . 7 THR HB H 4.769 0.011 1 86 . 7 THR CG2 C 21.65 0.04 1 87 . 7 THR HG2 H 1.164 0.007 1 88 . 8 LEU N N 120.22 0.00 1 89 . 8 LEU H H 8.891 0.001 1 90 . 8 LEU CA C 57.66 0.08 1 91 . 8 LEU HA H 4.291 0.005 1 92 . 8 LEU CB C 41.82 0.04 1 93 . 8 LEU HB2 H 1.710 0.005 1 94 . 8 LEU HB3 H 1.930 0.007 1 95 . 8 LEU CG C 27.29 0.05 1 96 . 8 LEU HG H 1.833 0.005 1 97 . 8 LEU CD1 C 25.62 0.04 1 98 . 8 LEU HD1 H 1.020 0.001 2 99 . 8 LEU CD2 C 23.72 0.04 1 100 . 8 LEU HD2 H 0.964 0.003 2 101 . 9 THR N N 105.93 0.01 1 102 . 9 THR H H 7.648 0.001 1 103 . 9 THR CA C 61.35 0.05 1 104 . 9 THR HA H 4.423 0.004 1 105 . 9 THR CB C 69.17 0.06 1 106 . 9 THR HB H 4.572 0.005 1 107 . 9 THR CG2 C 21.76 0.05 1 108 . 9 THR HG2 H 1.263 0.005 1 109 . 10 GLY N N 109.47 0.01 1 110 . 10 GLY H H 7.861 0.001 1 111 . 10 GLY CA C 45.31 0.08 1 112 . 10 GLY HA2 H 4.337 0.003 1 113 . 10 GLY HA3 H 3.593 0.012 1 114 . 11 LYS N N 121.34 0.00 1 115 . 11 LYS H H 7.204 0.001 1 116 . 11 LYS CA C 56.12 0.05 1 117 . 11 LYS HA H 4.362 0.002 1 118 . 11 LYS CB C 33.35 0.03 1 119 . 11 LYS HB2 H 1.790 0.009 1 120 . 11 LYS HB3 H 1.680 0.003 1 121 . 11 LYS CG C 24.96 0.06 1 122 . 11 LYS HG2 H 1.426 0.010 1 123 . 11 LYS HG3 H 1.269 0.010 1 124 . 11 LYS CD C 29.17 0.09 1 125 . 11 LYS CE C 42.03 0.00 1 126 . 11 LYS HD2 H 1.639 0.008 1 127 . 11 LYS HD3 H 1.639 0.008 1 128 . 11 LYS HE2 H 2.921 0.001 1 129 . 11 LYS HE3 H 2.921 0.001 1 130 . 12 THR N N 119.75 0.00 1 131 . 12 THR H H 8.556 0.001 1 132 . 12 THR CA C 61.98 0.05 1 133 . 12 THR HA H 5.305 0.006 1 134 . 12 THR CB C 69.81 0.05 1 135 . 12 THR HB H 3.921 0.003 1 136 . 12 THR CG2 C 21.92 0.04 1 137 . 12 THR HG2 H 1.048 0.004 1 138 . 13 VAL N N 125.36 0.00 1 139 . 13 VAL H H 9.276 0.001 1 140 . 13 VAL CA C 59.95 0.05 1 141 . 13 VAL HA H 4.657 0.003 1 142 . 13 VAL CB C 35.14 0.06 1 143 . 13 VAL HB H 2.149 0.004 1 144 . 13 VAL CG1 C 21.24 0.01 1 145 . 13 VAL HG1 H 0.956 0.000 2 146 . 13 VAL CG2 C 20.19 0.04 1 147 . 13 VAL HG2 H 0.886 0.003 2 148 . 14 THR N N 119.22 0.00 1 149 . 14 THR H H 8.585 0.001 1 150 . 14 THR CA C 61.64 0.08 1 151 . 14 THR HA H 5.109 0.005 1 152 . 14 THR CB C 69.80 0.07 1 153 . 14 THR HB H 4.026 0.004 1 154 . 14 THR CG2 C 22.14 0.04 1 155 . 14 THR HG2 H 1.106 0.005 1 156 . 15 ILE N N 125.63 0.00 1 157 . 15 ILE H H 8.846 0.000 1 158 . 15 ILE CA C 59.11 0.06 1 159 . 15 ILE HA H 4.416 0.004 1 160 . 15 ILE CB C 40.75 0.04 1 161 . 15 ILE HB H 1.699 0.007 1 162 . 15 ILE CG1 C 27.39 0.01 1 163 . 15 ILE HG12 H 1.371 0.002 1 164 . 15 ILE HG13 H 1.239 0.002 1 165 . 15 ILE CG2 C 18.01 0.06 1 166 . 15 ILE HG2 H 0.938 0.003 1 167 . 15 ILE CD1 C 12.47 0.04 1 168 . 15 ILE HD1 H 0.657 0.005 1 169 . 16 GLU N N 127.35 0.00 1 170 . 16 GLU H H 8.261 0.001 1 171 . 16 GLU CA C 55.29 0.06 1 172 . 16 GLU HA H 4.911 0.006 1 173 . 16 GLU CB C 29.93 0.06 1 174 . 16 GLU HB2 H 1.954 0.002 1 175 . 16 GLU HB3 H 1.886 0.000 1 176 . 16 GLU CG C 35.70 0.04 1 177 . 16 GLU HG2 H 2.216 0.009 1 178 . 16 GLU HG3 H 2.114 0.008 1 179 . 17 VAL N N 119.16 0.00 1 180 . 17 VAL H H 8.940 0.002 1 181 . 17 VAL CA C 59.01 0.06 1 182 . 17 VAL HA H 4.604 0.001 1 183 . 17 VAL CB C 36.04 0.03 1 184 . 17 VAL HB H 2.104 0.006 1 185 . 17 VAL CG1 C 22.63 0.03 1 186 . 17 VAL HG1 H 0.645 0.006 2 187 . 17 VAL CG2 C 19.76 0.04 1 188 . 17 VAL HG2 H 0.383 0.005 2 189 . 18 GLU N N 119.96 0.00 1 190 . 18 GLU H H 8.500 0.001 1 191 . 18 GLU CA C 52.82 0.04 1 192 . 18 GLU HA H 5.016 0.006 1 193 . 18 GLU CB C 30.49 0.04 1 194 . 18 GLU HB2 H 2.099 0.003 1 195 . 18 GLU HB3 H 1.657 0.004 1 196 . 18 GLU CG C 35.13 0.04 1 197 . 18 GLU HG2 H 2.347 0.006 1 198 . 18 GLU HG3 H 2.217 0.007 1 199 . 19 PRO CA C 65.14 0.04 1 200 . 19 PRO HA H 3.994 0.004 1 201 . 19 PRO CB C 31.69 0.04 1 202 . 19 PRO HB2 H 2.336 0.002 1 203 . 19 PRO HB3 H 2.019 0.003 1 204 . 19 PRO CG C 27.83 0.03 1 205 . 19 PRO HG2 H 2.195 0.004 1 206 . 19 PRO HG3 H 2.016 0.004 1 207 . 19 PRO CD C 50.37 0.05 1 208 . 19 PRO HD3 H 4.019 0.004 1 209 . 19 PRO HD2 H 3.734 0.001 1 210 . 20 SER N N 104.01 0.00 1 211 . 20 SER H H 7.063 0.002 1 212 . 20 SER CA C 57.37 0.07 1 213 . 20 SER HA H 4.363 0.003 1 214 . 20 SER CB C 63.37 0.05 1 215 . 20 SER HB2 H 3.784 0.004 1 216 . 20 SER HB3 H 4.147 0.006 1 217 . 21 ASP N N 123.65 0.00 1 218 . 21 ASP H H 7.884 0.001 1 219 . 21 ASP CA C 55.33 0.06 1 220 . 21 ASP HA H 4.683 0.007 1 221 . 21 ASP CB C 40.79 0.05 1 222 . 21 ASP HB2 H 2.586 0.011 1 223 . 21 ASP HB3 H 2.914 0.005 1 224 . 22 THR N N 109.39 0.01 1 225 . 22 THR H H 8.152 0.001 1 226 . 22 THR CA C 60.42 0.03 1 227 . 22 THR HA H 4.754 0.000 1 228 . 22 THR CB C 71.27 0.06 1 229 . 22 THR HB H 4.821 0.007 1 230 . 22 THR CG2 C 22.43 0.05 1 231 . 22 THR HG2 H 1.333 0.006 1 232 . 23 VAL N N 122.65 0.00 1 233 . 23 VAL H H 8.792 0.001 1 234 . 23 VAL CA C 67.53 0.04 1 235 . 23 VAL HA H 3.575 0.003 1 236 . 23 VAL CB C 32.72 0.01 1 237 . 23 VAL HB H 2.269 0.000 1 238 . 23 VAL CG1 C 21.37 0.06 1 239 . 23 VAL HG1 H 0.837 0.008 2 240 . 23 VAL CG2 C 24.58 0.04 1 241 . 23 VAL HG2 H 1.055 0.006 2 242 . 24 GLU N N 120.39 0.00 1 243 . 24 GLU H H 10.597 0.001 1 244 . 24 GLU CA C 61.22 0.07 1 245 . 24 GLU HA H 3.946 0.003 1 246 . 24 GLU CB C 28.45 0.03 1 247 . 24 GLU HB2 H 2.081 0.004 1 248 . 24 GLU HB3 H 2.024 0.004 1 249 . 24 GLU CG C 36.76 0.02 1 250 . 24 GLU HG2 H 2.518 0.007 1 251 . 24 GLU HG3 H 2.360 0.007 1 252 . 25 ASN N N 122.30 0.00 1 253 . 25 ASN H H 8.137 0.001 1 254 . 25 ASN CA C 56.15 0.05 1 255 . 25 ASN HA H 4.550 0.002 1 256 . 25 ASN CB C 38.81 0.07 1 257 . 25 ASN HB2 H 3.081 0.009 1 258 . 25 ASN HB3 H 2.938 0.005 1 259 . 25 ASN ND2 N 110.97 0.01 1 260 . 25 ASN HD21 H 7.837 0.000 1 261 . 25 ASN HD22 H 6.882 0.000 1 262 . 26 PHE N N 123.06 0.00 1 263 . 26 PHE H H 8.532 0.001 1 264 . 26 PHE CA C 59.07 0.06 1 265 . 26 PHE HA H 4.553 0.002 1 266 . 26 PHE CB C 39.19 0.06 1 267 . 26 PHE HB2 H 3.566 0.006 1 268 . 26 PHE HB3 H 3.189 0.007 1 269 . 26 PHE CZ C 128.33 0.09 1 270 . 26 PHE HZ H 6.814 0.003 1 271 . 26 PHE CD1 C 131.36 0.06 1 272 . 26 PHE HD1 H 7.076 0.005 1 273 . 26 PHE CE1 C 130.22 0.10 1 274 . 26 PHE HE1 H 6.889 0.005 1 275 . 26 PHE CD2 C 131.36 0.06 1 276 . 26 PHE HD2 H 7.076 0.005 1 277 . 26 PHE CE2 C 130.22 0.10 1 278 . 26 PHE HE2 H 6.889 0.005 1 279 . 27 LYS N N 117.86 0.00 1 280 . 27 LYS H H 8.933 0.003 1 281 . 27 LYS CA C 59.24 0.03 1 282 . 27 LYS HA H 4.373 0.005 1 283 . 27 LYS CB C 34.07 0.04 1 284 . 27 LYS HB2 H 1.422 0.007 1 285 . 27 LYS HB3 H 2.006 0.007 1 286 . 27 LYS CG C 26.19 0.06 1 287 . 27 LYS HG2 H 1.617 0.005 1 288 . 27 LYS HG3 H 1.539 0.001 1 289 . 27 LYS CD C 30.75 0.05 1 290 . 27 LYS CE C 42.20 0.06 1 291 . 27 LYS HE2 H 2.754 0.005 1 292 . 27 LYS HE3 H 2.610 0.005 1 293 . 27 LYS HD2 H 1.634 0.009 1 294 . 28 ALA N N 123.42 0.00 1 295 . 28 ALA H H 7.879 0.001 1 296 . 28 ALA CA C 55.36 0.04 1 297 . 28 ALA HA H 4.161 0.005 1 298 . 28 ALA CB C 17.59 0.07 1 299 . 28 ALA HB H 1.632 0.005 1 300 . 29 LYS N N 120.58 0.00 1 301 . 29 LYS H H 7.918 0.001 1 302 . 29 LYS CA C 59.83 0.06 1 303 . 29 LYS HA H 4.179 0.003 1 304 . 29 LYS CB C 32.78 0.05 1 305 . 29 LYS HB2 H 1.878 0.009 1 306 . 29 LYS HB3 H 2.207 0.006 1 307 . 29 LYS CG C 26.26 0.03 1 308 . 29 LYS HG2 H 1.832 0.012 1 309 . 29 LYS HG3 H 1.570 0.003 1 310 . 29 LYS CD C 30.08 0.00 1 311 . 29 LYS HD2 H 1.873 0.001 1 312 . 29 LYS HD3 H 1.689 0.001 1 313 . 29 LYS CE C 42.56 0.02 1 314 . 29 LYS HE2 H 3.173 0.013 1 315 . 29 LYS HE3 H 3.089 0.002 1 316 . 30 ILE N N 121.82 0.00 1 317 . 30 ILE H H 8.160 0.002 1 318 . 30 ILE CA C 65.88 0.05 1 319 . 30 ILE HA H 3.323 0.007 1 320 . 30 ILE CB C 36.77 0.06 1 321 . 30 ILE HB H 1.997 0.005 1 322 . 30 ILE CG1 C 29.72 0.04 1 323 . 30 ILE HG12 H 1.310 0.006 1 324 . 30 ILE HG13 H 0.331 0.005 1 325 . 30 ILE CG2 C 16.83 0.03 1 326 . 30 ILE HG2 H 0.523 0.007 1 327 . 30 ILE CD1 C 14.54 0.03 1 328 . 30 ILE HD1 H 0.045 0.003 1 329 . 31 GLN N N 123.41 0.00 1 330 . 31 GLN H H 8.453 0.001 1 331 . 31 GLN CA C 59.88 0.09 1 332 . 31 GLN HA H 3.782 0.004 1 333 . 31 GLN CB C 27.74 0.05 1 334 . 31 GLN HB2 H 2.412 0.005 1 335 . 31 GLN HB3 H 1.890 0.005 1 336 . 31 GLN CG C 33.71 0.05 1 337 . 31 GLN HG2 H 2.262 0.005 1 338 . 31 GLN HG3 H 1.903 0.004 1 339 . 31 GLN NE2 N 110.08 0.00 1 340 . 31 GLN HE21 H 7.645 0.001 1 341 . 31 GLN HE22 H 6.804 0.001 1 342 . 32 ASP N N 119.58 0.00 1 343 . 32 ASP H H 7.870 0.001 1 344 . 32 ASP CA C 57.33 0.04 1 345 . 32 ASP HA H 4.315 0.004 1 346 . 32 ASP CB C 41.04 0.04 1 347 . 32 ASP HB2 H 2.827 0.007 1 348 . 32 ASP HB3 H 2.736 0.010 1 349 . 33 LYS N N 116.05 0.00 1 350 . 33 LYS H H 7.523 0.001 1 351 . 33 LYS CA C 57.90 0.08 1 352 . 33 LYS HA H 4.311 0.003 1 353 . 33 LYS CB C 33.85 0.02 1 354 . 33 LYS HB2 H 1.930 0.009 1 355 . 33 LYS HB3 H 1.858 0.007 1 356 . 33 LYS CG C 24.79 0.00 1 357 . 33 LYS CD C 28.51 0.06 1 358 . 33 LYS CE C 42.11 0.07 1 359 . 33 LYS HG2 H 1.588 0.002 1 360 . 33 LYS HD2 H 1.713 0.005 1 361 . 33 LYS HE2 H 3.110 0.005 1 362 . 34 GLU N N 114.03 0.00 1 363 . 34 GLU H H 8.809 0.001 1 364 . 34 GLU CA C 55.33 0.02 1 365 . 34 GLU HA H 4.493 0.005 1 366 . 34 GLU CB C 32.80 0.06 1 367 . 34 GLU HB2 H 2.280 0.000 1 368 . 34 GLU HB3 H 1.668 0.008 1 369 . 34 GLU CG C 36.40 0.08 1 370 . 34 GLU HG2 H 2.002 0.005 1 371 . 35 GLY N N 108.88 0.01 1 372 . 35 GLY H H 8.300 0.001 1 373 . 35 GLY CA C 46.23 0.05 1 374 . 35 GLY HA2 H 4.107 0.012 1 375 . 35 GLY HA3 H 3.931 0.013 1 376 . 36 ILE N N 119.72 0.00 1 377 . 36 ILE H H 6.186 0.001 1 378 . 36 ILE CA C 56.87 0.04 1 379 . 36 ILE HA H 4.500 0.002 1 380 . 36 ILE CB C 39.97 0.04 1 381 . 36 ILE HB H 1.475 0.007 1 382 . 36 ILE CG1 C 26.97 0.04 1 383 . 36 ILE HG12 H 1.369 0.004 1 384 . 36 ILE HG13 H 1.130 0.007 1 385 . 36 ILE CG2 C 17.44 0.04 1 386 . 36 ILE HG2 H 0.901 0.006 1 387 . 36 ILE CD1 C 13.01 0.03 1 388 . 36 ILE HD1 H 0.791 0.004 1 389 . 37 PRO CA C 61.63 0.04 1 390 . 37 PRO HA H 4.604 0.002 1 391 . 37 PRO CB C 31.56 0.05 1 392 . 37 PRO HB2 H 2.404 0.006 1 393 . 37 PRO HB3 H 1.948 0.005 1 394 . 37 PRO CG C 28.14 0.04 1 395 . 37 PRO CD C 51.11 0.05 1 396 . 37 PRO HD3 H 4.136 0.005 1 397 . 37 PRO HD2 H 3.554 0.005 1 398 . 37 PRO HG2 H 2.051 0.006 1 399 . 38 PRO CA C 66.27 0.04 1 400 . 38 PRO HA H 4.059 0.006 1 401 . 38 PRO CB C 32.92 0.03 1 402 . 38 PRO HB2 H 2.256 0.002 1 403 . 38 PRO HB3 H 2.029 0.005 1 404 . 38 PRO CG C 27.61 0.04 1 405 . 38 PRO HG2 H 2.190 0.009 1 406 . 38 PRO HG3 H 1.623 0.008 1 407 . 38 PRO CD C 50.88 0.07 1 408 . 38 PRO HD2 H 3.723 0.006 1 409 . 39 ASP N N 113.40 0.00 1 410 . 39 ASP H H 8.533 0.001 1 411 . 39 ASP CA C 55.65 0.06 1 412 . 39 ASP HA H 4.395 0.005 1 413 . 39 ASP CB C 39.77 0.02 1 414 . 39 ASP HB2 H 2.756 0.004 1 415 . 39 ASP HB3 H 2.657 0.006 1 416 . 40 GLN N N 116.83 0.00 1 417 . 40 GLN H H 7.895 0.001 1 418 . 40 GLN CA C 55.49 0.03 1 419 . 40 GLN HA H 4.470 0.001 1 420 . 40 GLN CB C 30.14 0.05 1 421 . 40 GLN HB2 H 2.469 0.002 1 422 . 40 GLN HB3 H 1.781 0.003 1 423 . 40 GLN CG C 34.35 0.04 1 424 . 40 GLN NE2 N 111.55 0.01 1 425 . 40 GLN HE21 H 7.672 0.001 1 426 . 40 GLN HE22 H 6.757 0.001 1 427 . 40 GLN HG2 H 2.369 0.005 1 428 . 41 GLN N N 118.63 0.00 1 429 . 41 GLN H H 7.340 0.000 1 430 . 41 GLN CA C 56.48 0.07 1 431 . 41 GLN HA H 4.094 0.006 1 432 . 41 GLN CB C 30.78 0.06 1 433 . 41 GLN HB2 H 1.798 0.000 1 434 . 41 GLN HB3 H 1.926 0.009 1 435 . 41 GLN CG C 33.36 0.04 1 436 . 41 GLN HG2 H 2.490 0.005 1 437 . 41 GLN HG3 H 1.596 0.006 1 438 . 41 GLN NE2 N 103.64 0.01 1 439 . 41 GLN HE21 H 6.563 0.002 1 440 . 41 GLN HE22 H 6.415 0.001 1 441 . 42 ARG N N 124.84 0.00 1 442 . 42 ARG H H 8.409 0.001 1 443 . 42 ARG CA C 55.60 0.06 1 444 . 42 ARG HA H 4.428 0.006 1 445 . 42 ARG CB C 31.44 0.03 1 446 . 42 ARG HB2 H 1.700 0.006 1 447 . 42 ARG HB3 H 1.516 0.004 1 448 . 42 ARG CG C 27.34 0.02 1 449 . 42 ARG HG2 H 1.475 0.000 1 450 . 42 ARG HG3 H 1.282 0.000 1 451 . 42 ARG CD C 43.60 0.04 1 452 . 42 ARG NE N 84.08 0.00 1 453 . 42 ARG HE H 7.175 0.002 1 454 . 42 ARG HD2 H 3.084 0.006 1 455 . 43 LEU N N 125.91 0.00 1 456 . 43 LEU H H 8.904 0.001 1 457 . 43 LEU CA C 52.66 0.07 1 458 . 43 LEU HA H 5.345 0.007 1 459 . 43 LEU CB C 44.87 0.05 1 460 . 43 LEU HB2 H 1.026 0.007 1 461 . 43 LEU HB3 H 1.738 0.007 1 462 . 43 LEU CG C 26.98 0.04 1 463 . 43 LEU HG H 1.467 0.002 1 464 . 43 LEU CD1 C 27.17 0.05 1 465 . 43 LEU HD1 H 0.790 0.006 2 466 . 43 LEU CD2 C 24.29 0.02 1 467 . 43 LEU HD2 H 0.753 0.005 2 468 . 44 ILE N N 122.52 0.00 1 469 . 44 ILE H H 9.110 0.000 1 470 . 44 ILE CA C 58.97 0.05 1 471 . 44 ILE HA H 4.914 0.006 1 472 . 44 ILE CB C 40.33 0.04 1 473 . 44 ILE HB H 1.782 0.002 1 474 . 44 ILE CG1 C 27.26 0.04 1 475 . 44 ILE HG12 H 1.360 0.004 1 476 . 44 ILE HG13 H 1.080 0.006 1 477 . 44 ILE CG2 C 17.58 0.05 1 478 . 44 ILE HG2 H 0.685 0.006 1 479 . 44 ILE CD1 C 12.09 0.05 1 480 . 44 ILE HD1 H 0.661 0.005 1 481 . 45 PHE N N 127.38 0.01 1 482 . 45 PHE H H 9.189 0.001 1 483 . 45 PHE CA C 56.15 0.05 1 484 . 45 PHE HA H 5.207 0.004 1 485 . 45 PHE CB C 43.26 0.05 1 486 . 45 PHE HB2 H 2.946 0.005 1 487 . 45 PHE HB3 H 2.806 0.005 1 488 . 45 PHE CZ C 129.86 0.06 1 489 . 45 PHE HZ H 7.438 0.004 1 490 . 45 PHE CD2 C 132.33 0.08 1 491 . 45 PHE HD2 H 7.448 0.002 1 492 . 45 PHE CE2 C 132.39 0.09 1 493 . 45 PHE HE2 H 7.550 0.006 1 494 . 46 ALA N N 132.99 0.01 1 495 . 46 ALA H H 9.021 0.002 1 496 . 46 ALA CA C 52.42 0.05 1 497 . 46 ALA HA H 3.703 0.004 1 498 . 46 ALA CB C 16.40 0.05 1 499 . 46 ALA HB H 0.806 0.002 1 500 . 47 GLY N N 102.38 0.00 1 501 . 47 GLY H H 8.070 0.001 1 502 . 47 GLY CA C 45.32 0.05 1 503 . 47 GLY HA2 H 4.107 0.012 1 504 . 47 GLY HA3 H 3.458 0.012 1 505 . 48 LYS N N 122.11 0.00 1 506 . 48 LYS H H 8.112 0.002 1 507 . 48 LYS CA C 54.64 0.07 1 508 . 48 LYS HA H 4.654 0.007 1 509 . 48 LYS CB C 34.57 0.03 1 510 . 48 LYS HB2 H 2.064 0.002 1 511 . 48 LYS HB3 H 1.973 0.003 1 512 . 48 LYS CG C 24.77 0.01 1 513 . 48 LYS CD C 29.17 0.06 1 514 . 48 LYS CE C 42.33 0.00 1 515 . 48 LYS HG2 H 1.581 0.003 1 516 . 48 LYS HD2 H 1.926 0.011 1 517 . 48 LYS HE2 H 3.174 0.001 1 518 . 48 LYS HG3 H 1.581 0.003 1 519 . 48 LYS HD3 H 1.926 0.011 1 520 . 48 LYS HE3 H 3.174 0.001 1 521 . 49 GLN N N 122.91 0.00 1 522 . 49 GLN H H 8.615 0.001 1 523 . 49 GLN CA C 55.04 0.04 1 524 . 49 GLN HA H 4.898 0.006 1 525 . 49 GLN CB C 29.56 0.04 1 526 . 49 GLN CG C 34.59 0.05 1 527 . 49 GLN NE2 N 112.32 0.01 1 528 . 49 GLN HE21 H 7.611 0.002 1 529 . 49 GLN HE22 H 6.881 0.001 1 530 . 49 GLN HB2 H 1.967 0.002 1 531 . 49 GLN HG2 H 2.265 0.005 1 532 . 49 GLN HB3 H 1.967 0.002 1 533 . 49 GLN HG3 H 2.265 0.005 1 534 . 50 LEU N N 125.57 0.00 1 535 . 50 LEU H H 8.534 0.001 1 536 . 50 LEU CA C 55.44 0.05 1 537 . 50 LEU HA H 3.830 0.006 1 538 . 50 LEU CB C 41.07 0.04 1 539 . 50 LEU HB2 H 1.228 0.005 1 540 . 50 LEU HB3 H 1.532 0.007 1 541 . 50 LEU CG C 27.37 0.05 1 542 . 50 LEU HG H 1.150 0.005 1 543 . 50 LEU CD1 C 25.05 0.06 1 544 . 50 LEU HD1 H 0.570 0.003 2 545 . 50 LEU CD2 C 22.05 0.05 1 546 . 50 LEU HD2 H 0.149 0.003 2 547 . 51 GLU N N 123.54 0.00 1 548 . 51 GLU H H 8.291 0.001 1 549 . 51 GLU CA C 55.36 0.05 1 550 . 51 GLU HA H 4.591 0.006 1 551 . 51 GLU CB C 32.40 0.02 1 552 . 51 GLU HB2 H 2.194 0.005 1 553 . 51 GLU HB3 H 1.916 0.001 1 554 . 51 GLU CG C 36.20 0.05 1 555 . 51 GLU HG2 H 2.453 0.008 1 556 . 51 GLU HG3 H 2.311 0.005 1 557 . 52 ASP N N 121.12 0.00 1 558 . 52 ASP H H 8.191 0.001 1 559 . 52 ASP CA C 56.06 0.06 1 560 . 52 ASP HA H 4.381 0.001 1 561 . 52 ASP CB C 40.24 0.04 1 562 . 52 ASP HB2 H 2.667 0.010 1 563 . 52 ASP HB3 H 2.495 0.007 1 564 . 53 GLY N N 111.51 0.00 1 565 . 53 GLY H H 10.143 0.002 1 566 . 53 GLY CA C 45.23 0.05 1 567 . 53 GLY HA2 H 4.286 0.005 1 568 . 53 GLY HA3 H 3.948 0.002 1 569 . 54 ARG N N 119.30 0.00 1 570 . 54 ARG H H 7.482 0.002 1 571 . 54 ARG CA C 54.27 0.06 1 572 . 54 ARG HA H 4.824 0.007 1 573 . 54 ARG CB C 32.84 0.06 1 574 . 54 ARG CG C 27.29 0.05 1 575 . 54 ARG HG2 H 1.937 0.007 1 576 . 54 ARG HG3 H 1.668 0.004 1 577 . 54 ARG CD C 42.89 0.03 1 578 . 54 ARG NE N 85.53 0.01 1 579 . 54 ARG HE H 7.144 0.001 1 580 . 54 ARG HB2 H 2.372 0.006 1 581 . 54 ARG HB3 H 2.372 0.006 1 582 . 54 ARG HD2 H 3.195 0.009 1 583 . 54 ARG HD3 H 3.195 0.009 1 584 . 55 THR N N 110.10 0.01 1 585 . 55 THR H H 8.873 0.002 1 586 . 55 THR CA C 60.03 0.06 1 587 . 55 THR HA H 5.239 0.005 1 588 . 55 THR CB C 71.85 0.06 1 589 . 55 THR HB H 4.472 0.005 1 590 . 55 THR CG2 C 22.10 0.03 1 591 . 55 THR HG2 H 1.153 0.004 1 592 . 56 LEU N N 119.22 0.01 1 593 . 56 LEU H H 8.510 0.003 1 594 . 56 LEU CA C 58.86 0.04 1 595 . 56 LEU HA H 4.042 0.006 1 596 . 56 LEU CB C 39.01 0.06 1 597 . 56 LEU HB2 H 1.056 0.005 1 598 . 56 LEU HB3 H 1.869 0.005 1 599 . 56 LEU CG C 27.16 0.01 1 600 . 56 LEU HG H 1.661 0.000 1 601 . 56 LEU CD1 C 25.04 0.05 1 602 . 56 LEU HD1 H 0.411 0.003 2 603 . 56 LEU CD2 C 21.73 0.04 1 604 . 56 LEU HD2 H 0.305 0.004 2 605 . 57 SER N N 113.75 0.01 1 606 . 57 SER H H 8.617 0.001 1 607 . 57 SER CA C 60.74 0.06 1 608 . 57 SER HA H 4.288 0.001 1 609 . 57 SER CB C 62.48 0.06 1 610 . 57 SER HB2 H 3.753 0.005 1 611 . 57 SER HB3 H 3.890 0.003 1 612 . 58 ASP N N 124.24 0.00 1 613 . 58 ASP H H 7.809 0.002 1 614 . 58 ASP CA C 57.31 0.00 1 615 . 58 ASP HA H 4.340 0.000 1 616 . 58 ASP CB C 40.19 0.03 1 617 . 58 ASP HB2 H 2.310 0.006 1 618 . 58 ASP HB3 H 3.008 0.008 1 619 . 59 TYR N N 116.03 0.00 1 620 . 59 TYR H H 7.452 0.002 1 621 . 59 TYR CA C 58.38 0.07 1 622 . 59 TYR HA H 4.514 0.006 1 623 . 59 TYR CB C 39.59 0.05 1 624 . 59 TYR HB2 H 3.504 0.007 1 625 . 59 TYR HB3 H 2.628 0.006 1 626 . 59 TYR CD1 C 133.63 0.06 1 627 . 59 TYR HD1 H 7.268 0.005 1 628 . 59 TYR CE1 C 118.62 0.05 1 629 . 59 TYR HE1 H 6.862 0.005 1 630 . 59 TYR CD2 C 133.63 0.06 1 631 . 59 TYR HD2 H 7.268 0.005 1 632 . 59 TYR CE2 C 118.62 0.05 1 633 . 59 TYR HE2 H 6.862 0.005 1 634 . 60 ASN N N 114.76 0.01 1 635 . 60 ASN H H 8.131 0.003 1 636 . 60 ASN CA C 54.21 0.05 1 637 . 60 ASN HA H 4.376 0.005 1 638 . 60 ASN CB C 37.21 0.05 1 639 . 60 ASN HB2 H 3.305 0.008 1 640 . 60 ASN HB3 H 2.858 0.005 1 641 . 60 ASN ND2 N 111.52 0.01 1 642 . 60 ASN HD21 H 7.529 0.001 1 643 . 60 ASN HD22 H 6.823 0.001 1 644 . 61 ILE N N 118.23 0.00 1 645 . 61 ILE H H 6.668 0.001 1 646 . 61 ILE CA C 62.79 0.04 1 647 . 61 ILE HA H 3.189 0.005 1 648 . 61 ILE CB C 37.25 0.06 1 649 . 61 ILE HB H 1.132 0.006 1 650 . 61 ILE CG1 C 28.92 0.05 1 651 . 61 ILE HG12 H 1.020 0.003 1 652 . 61 ILE HG13 H 0.405 0.004 1 653 . 61 ILE CG2 C 17.35 0.04 1 654 . 61 ILE HG2 H 0.339 0.007 1 655 . 61 ILE CD1 C 13.88 0.05 1 656 . 61 ILE HD1 H 0.390 0.005 1 657 . 62 GLN N N 125.46 0.00 1 658 . 62 GLN H H 7.731 0.001 1 659 . 62 GLN CA C 53.38 0.05 1 660 . 62 GLN HA H 4.548 0.003 1 661 . 62 GLN CB C 32.52 0.09 1 662 . 62 GLN HB2 H 2.184 0.001 1 663 . 62 GLN HB3 H 1.835 0.001 1 664 . 62 GLN CG C 33.10 0.03 1 665 . 62 GLN NE2 N 112.14 0.00 1 666 . 62 GLN HE21 H 7.270 0.003 1 667 . 62 GLN HE22 H 6.796 0.001 1 668 . 62 GLN HG2 H 2.310 0.009 1 669 . 62 GLN HG3 H 2.310 0.009 1 670 . 63 LYS N N 120.77 0.01 1 671 . 63 LYS H H 8.371 0.001 1 672 . 63 LYS CA C 58.02 0.05 1 673 . 63 LYS HA H 3.932 0.003 1 674 . 63 LYS CB C 32.34 0.03 1 675 . 63 LYS HB2 H 1.937 0.002 1 676 . 63 LYS HB3 H 1.799 0.008 1 677 . 63 LYS CG C 24.39 0.03 1 678 . 63 LYS HG2 H 1.534 0.009 1 679 . 63 LYS HG3 H 1.416 0.005 1 680 . 63 LYS CD C 29.74 0.06 1 681 . 63 LYS CE C 41.93 0.07 1 682 . 63 LYS HD2 H 1.718 0.005 1 683 . 63 LYS HE2 H 3.009 0.008 1 684 . 63 LYS HD3 H 1.718 0.005 1 685 . 63 LYS HE3 H 3.009 0.008 1 686 . 64 GLU N N 115.99 0.00 1 687 . 64 GLU H H 9.306 0.001 1 688 . 64 GLU CA C 58.52 0.04 1 689 . 64 GLU HA H 3.152 0.004 1 690 . 64 GLU CB C 26.05 0.04 1 691 . 64 GLU HB2 H 2.478 0.006 1 692 . 64 GLU HB3 H 2.355 0.007 1 693 . 64 GLU CG C 37.36 0.03 1 694 . 64 GLU HG2 H 2.146 0.010 1 695 . 64 GLU HG3 H 2.146 0.010 1 696 . 65 SER N N 115.81 0.00 1 697 . 65 SER H H 7.944 0.001 1 698 . 65 SER CA C 61.11 0.06 1 699 . 65 SER HA H 4.605 0.002 1 700 . 65 SER CB C 64.66 0.04 1 701 . 65 SER HB2 H 3.970 0.004 1 702 . 65 SER HB3 H 3.689 0.008 1 703 . 66 THR N N 117.95 0.00 1 704 . 66 THR H H 8.785 0.001 1 705 . 66 THR CA C 62.77 0.05 1 706 . 66 THR HA H 5.331 0.006 1 707 . 66 THR CB C 69.89 0.07 1 708 . 66 THR HB H 4.126 0.005 1 709 . 66 THR CG2 C 21.46 0.01 1 710 . 66 THR HG2 H 0.934 0.000 1 711 . 67 ILE N N 129.51 0.00 1 712 . 67 ILE H H 9.437 0.001 1 713 . 67 ILE CA C 60.44 0.05 1 714 . 67 ILE HA H 4.708 0.000 1 715 . 67 ILE CB C 40.95 0.05 1 716 . 67 ILE HB H 1.852 0.007 1 717 . 67 ILE CG1 C 30.64 0.03 1 718 . 67 ILE HG12 H 1.488 0.007 1 719 . 67 ILE HG13 H 1.179 0.007 1 720 . 67 ILE CG2 C 20.75 0.05 1 721 . 67 ILE HG2 H 0.973 0.006 1 722 . 67 ILE CD1 C 15.08 0.04 1 723 . 67 ILE HD1 H 0.697 0.006 1 724 . 68 HIS N N 126.01 0.00 1 725 . 68 HIS H H 9.350 0.001 1 726 . 68 HIS CA C 56.14 0.05 1 727 . 68 HIS HA H 4.997 0.005 1 728 . 68 HIS CB C 31.69 0.07 1 729 . 68 HIS CD2 C 119.42 0.05 1 730 . 68 HIS HD2 H 7.066 0.007 1 731 . 68 HIS CE1 C 137.56 0.00 1 732 . 68 HIS HE1 H 7.944 0.000 1 733 . 68 HIS HB2 H 3.091 0.008 1 734 . 68 HIS HB3 H 3.091 0.008 1 735 . 69 LEU N N 124.61 0.00 1 736 . 69 LEU H H 8.267 0.001 1 737 . 69 LEU CA C 54.13 0.08 1 738 . 69 LEU HA H 5.075 0.004 1 739 . 69 LEU CB C 43.80 0.05 1 740 . 69 LEU HB2 H 1.829 0.008 1 741 . 69 LEU HB3 H 1.254 0.004 1 742 . 69 LEU CG C 27.75 0.07 1 743 . 69 LEU HG H 1.418 0.004 1 744 . 69 LEU CD1 C 24.33 0.04 1 745 . 69 LEU HD1 H 0.844 0.006 2 746 . 69 LEU CD2 C 26.35 0.05 1 747 . 69 LEU HD2 H 0.789 0.006 2 748 . 70 VAL N N 125.70 0.00 1 749 . 70 VAL H H 9.129 0.002 1 750 . 70 VAL CA C 60.37 0.07 1 751 . 70 VAL HA H 4.386 0.005 1 752 . 70 VAL CB C 34.77 0.02 1 753 . 70 VAL HB H 2.077 0.005 1 754 . 70 VAL CG1 C 21.49 0.01 1 755 . 70 VAL HG1 H 0.926 0.002 2 756 . 70 VAL CG2 C 20.48 0.04 1 757 . 70 VAL HG2 H 0.808 0.003 2 758 . 71 LEU N N 123.02 0.00 1 759 . 71 LEU H H 8.105 0.001 1 760 . 71 LEU CA C 54.53 0.04 1 761 . 71 LEU HA H 4.767 0.003 1 762 . 71 LEU CB C 42.97 0.01 1 763 . 71 LEU CG C 27.24 0.00 1 764 . 71 LEU HG H 1.643 0.002 1 765 . 71 LEU CD1 C 24.88 0.05 1 766 . 71 LEU HD1 H 0.976 0.005 2 767 . 71 LEU CD2 C 24.16 0.06 1 768 . 71 LEU HD2 H 0.897 0.003 2 769 . 71 LEU HB2 H 1.592 0.004 1 770 . 71 LEU HB3 H 1.592 0.004 1 771 . 72 ARG N N 124.28 0.00 1 772 . 72 ARG H H 8.521 0.002 1 773 . 72 ARG CA C 55.88 0.05 1 774 . 72 ARG HA H 4.216 0.004 1 775 . 72 ARG CB C 31.24 0.03 1 776 . 72 ARG HB2 H 1.738 0.005 1 777 . 72 ARG HB3 H 1.505 0.006 1 778 . 72 ARG CG C 27.26 0.02 1 779 . 72 ARG CD C 43.54 0.05 1 780 . 72 ARG NE N 84.31 0.01 1 781 . 72 ARG HE H 7.095 0.001 1 782 . 72 ARG HG2 H 1.500 0.011 1 783 . 72 ARG HG3 H 1.500 0.011 1 784 . 72 ARG HD2 H 3.127 0.002 1 785 . 72 ARG HD3 H 3.127 0.002 1 786 . 73 LEU N N 124.81 0.00 1 787 . 73 LEU H H 8.339 0.003 1 788 . 73 LEU CA C 54.75 0.03 1 789 . 73 LEU HA H 4.387 0.005 1 790 . 73 LEU CB C 42.48 0.02 1 791 . 73 LEU HB2 H 1.640 0.008 1 792 . 73 LEU HB3 H 1.565 0.005 1 793 . 73 LEU CG C 27.06 0.00 1 794 . 73 LEU HG H 1.607 0.004 1 795 . 73 LEU CD1 C 24.96 0.03 1 796 . 73 LEU HD1 H 0.921 0.003 2 797 . 73 LEU CD2 C 23.28 0.03 1 798 . 73 LEU HD2 H 0.870 0.003 2 799 . 74 ARG N N 122.11 0.00 1 800 . 74 ARG H H 8.441 0.001 1 801 . 74 ARG CA C 56.56 0.06 1 802 . 74 ARG HA H 4.291 0.004 1 803 . 74 ARG CB C 30.65 0.02 1 804 . 74 ARG HB2 H 1.867 0.005 1 805 . 74 ARG HB3 H 1.788 0.003 1 806 . 74 ARG CG C 27.07 0.02 1 807 . 74 ARG CD C 43.33 0.03 1 808 . 74 ARG NE N 84.69 0.01 1 809 . 74 ARG HE H 7.259 0.001 1 810 . 74 ARG HG2 H 1.658 0.009 1 811 . 74 ARG HG3 H 1.658 0.009 1 812 . 74 ARG HD2 H 3.208 0.006 1 813 . 74 ARG HD3 H 3.208 0.006 1 814 . 75 GLY N N 111.12 0.00 1 815 . 75 GLY H H 8.483 0.001 1 816 . 75 GLY CA C 45.26 0.05 1 817 . 75 GLY HA2 H 3.962 0.002 1 818 . 75 GLY HA3 H 3.962 0.002 1 819 . 76 GLY N N 115.17 0.01 1 820 . 76 GLY H H 7.943 0.001 1 821 . 76 GLY CA C 46.00 0.03 1 822 . 76 GLY HA2 H 3.817 0.007 2 823 . 76 GLY HA3 H 3.730 0.007 2 stop_ save_