data_5467 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,15N and 13C resonance assignments of the SH3-like domain of the human ADAP protein ; _BMRB_accession_number 5467 _BMRB_flat_file_name bmr5467.str _Entry_type original _Submission_date 2002-07-19 _Accession_date 2002-07-22 _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 Gupta Prateek . . 2 Langdon Grant M. . 3 Kofler Michael M. . 4 Schmidt Stefanie . . 5 Heuer Katja J. . 6 Thiemke Katharina . . 7 Freund Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 480 "13C chemical shifts" 345 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-10-13 original author . stop_ _Original_release_date 2004-10-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of a helically extended SH3 domain of the T cell adapter protein ADAP' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15062083 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heuer Katja J. . 2 Kofler Michael M. . 3 Langdon Grant M. . 4 Thiemke Katharina . . 5 Freund Christian . . stop_ _Journal_abbreviation 'Structure (Cambridge, MA, U. S.)' _Journal_volume 12 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 603 _Page_last 610 _Year 2004 _Details . loop_ _Keyword ADAP SH3 'T cell' stop_ save_ ################################## # Molecular system description # ################################## save_system_ADAP_adapter_domain _Saveframe_category molecular_system _Mol_system_name ADAP _Abbreviation_common ADAP/Fyb/Slap _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 like domain of ADAP protein' $ADAP-SH3-like stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function ; Acts as an adapter protein of the FYN kinase and the SH2-domain-containing leucocyte protein-76 (SLP76). ADAP is involved in the signalling cascades leading to the production of interleukin 2. Regulates integrin activity. ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ADAP-SH3-like _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SH3 like domain of ADAP-binding protein' _Abbreviation_common ADAP-SH3-like _Molecular_mass 11873.5 _Mol_thiol_state 'all free' _Details ; The most conserved residues of the SH3 domain family are substituted in the ADAP-SH3 like domain. ; ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MGSSHHHHHHSSGKKLKKQE KEEKDFRKKFKYDGEIRVLY STKVTTSITSKKWGTRDLQV KPGESLEVIQTTDDTKVLCR NEEGKYGYVLRSYLADNDGE IY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -12 MET 2 -11 GLY 3 -10 SER 4 -9 SER 5 -8 HIS 6 -7 HIS 7 -6 HIS 8 -5 HIS 9 -4 HIS 10 -3 HIS 11 -2 SER 12 -1 SER 13 0 GLY 14 1 LYS 15 2 LYS 16 3 LEU 17 4 LYS 18 5 LYS 19 6 GLN 20 7 GLU 21 8 LYS 22 9 GLU 23 10 GLU 24 11 LYS 25 12 ASP 26 13 PHE 27 14 ARG 28 15 LYS 29 16 LYS 30 17 PHE 31 18 LYS 32 19 TYR 33 20 ASP 34 21 GLY 35 22 GLU 36 23 ILE 37 24 ARG 38 25 VAL 39 26 LEU 40 27 TYR 41 28 SER 42 29 THR 43 30 LYS 44 31 VAL 45 32 THR 46 33 THR 47 34 SER 48 35 ILE 49 36 THR 50 37 SER 51 38 LYS 52 39 LYS 53 40 TRP 54 41 GLY 55 42 THR 56 43 ARG 57 44 ASP 58 45 LEU 59 46 GLN 60 47 VAL 61 48 LYS 62 49 PRO 63 50 GLY 64 51 GLU 65 52 SER 66 53 LEU 67 54 GLU 68 55 VAL 69 56 ILE 70 57 GLN 71 58 THR 72 59 THR 73 60 ASP 74 61 ASP 75 62 THR 76 63 LYS 77 64 VAL 78 65 LEU 79 66 CYS 80 67 ARG 81 68 ASN 82 69 GLU 83 70 GLU 84 71 GLY 85 72 LYS 86 73 TYR 87 74 GLY 88 75 TYR 89 76 VAL 90 77 LEU 91 78 ARG 92 79 SER 93 80 TYR 94 81 LEU 95 82 ALA 96 83 ASP 97 84 ASN 98 85 ASP 99 86 GLY 100 87 GLU 101 88 ILE 102 89 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1RI9 "Structure Of A Helically Extended Sh3 Domain Of The T Cell Adapter Protein Adap" 100.00 102 100.00 100.00 8.80e-67 DBJ BAF83092 "unnamed protein product [Homo sapiens]" 87.25 829 98.88 98.88 1.18e-52 DBJ BAG59594 "unnamed protein product [Homo sapiens]" 87.25 839 100.00 100.00 2.94e-53 GB AAB62226 "FYN binding protein [Homo sapiens]" 87.25 783 100.00 100.00 1.81e-53 GB AAC51300 "SLP-76 associated protein [Homo sapiens]" 87.25 783 100.00 100.00 1.92e-53 GB AAF62400 "EVH1 domain binding protein [Homo sapiens]" 87.25 829 100.00 100.00 3.03e-53 GB AAI17450 "FYN binding protein (FYB-120/130) [Homo sapiens]" 87.25 829 100.00 100.00 3.03e-53 GB AAI43646 "FYN binding protein (FYB-120/130) [Homo sapiens]" 87.25 829 100.00 100.00 3.03e-53 REF NP_001230022 "FYN-binding protein isoform 3 [Homo sapiens]" 87.25 839 100.00 100.00 2.94e-53 REF NP_001456 "FYN-binding protein isoform 1 [Homo sapiens]" 87.25 829 100.00 100.00 3.12e-53 REF NP_955367 "FYN-binding protein isoform 2 [Homo sapiens]" 87.25 783 100.00 100.00 1.84e-53 REF XP_003274413 "PREDICTED: FYN-binding protein isoform 1 [Nomascus leucogenys]" 87.25 829 97.75 97.75 6.69e-52 REF XP_003274414 "PREDICTED: FYN-binding protein isoform 2 [Nomascus leucogenys]" 87.25 783 97.75 97.75 3.29e-52 SP O15117 "RecName: Full=FYN-binding protein; AltName: Full=Adhesion and degranulation promoting adaptor protein; Short=ADAP; AltName: Ful" 87.25 783 100.00 100.00 1.84e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ADAP-SH3-like Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $ADAP-SH3-like 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid pTFT74 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 $ADAP-SH3-like . mM 0.5 1.8 '[U-95% 13C; U-90% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.106 loop_ _Task 'semi automated peak assignments' stop_ _Details ; T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco ; save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'peak assignments' stop_ _Details ; Ch. Bartels, T.-H. Xia, M. Billeter, P. Guntert and K. Wuthrich (1995) The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. J. Biomolecular NMR 5, 1-10 ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $Sample_1 save_ save_CBCACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $Sample_1 save_ save_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $Sample_1 save_ save_HBHACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label $Sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $Sample_1 save_ save_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $Sample_1 save_ save_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label $Sample_1 save_ save_1H-13C_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C TOCSY' _Sample_label $Sample_1 save_ save_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label $Sample_1 save_ save_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label $Sample_1 save_ save_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label $Sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 0.005 M pH 6.3 0.02 n/a temperature 300 0.2 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_Shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SH3 like domain of ADAP protein' _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 12 SER CA C 56.34 0.04 1 2 -1 12 SER CB C 61.55 0.04 1 3 -1 12 SER C C 175.33 0.04 1 4 0 13 GLY N N 110.91 0.03 1 5 0 13 GLY H H 8.501 0.02 1 6 0 13 GLY CA C 43.15 0.04 1 7 0 13 GLY C C 174.53 0.04 1 8 1 14 LYS N N 121.15 0.03 1 9 1 14 LYS H H 8.146 0.02 1 10 1 14 LYS CA C 54.44 0.04 1 11 1 14 LYS CB C 30.59 0.04 1 12 6 19 GLN HE22 H 113.695 0.02 2 13 6 19 GLN C C 7.24 0.04 1 14 8 21 LYS N N 120.27 0.03 1 15 8 21 LYS H H 8.358 0.02 1 16 8 21 LYS HA H 4.259 0.02 1 17 8 21 LYS HB2 H 2.136 0.02 1 18 8 21 LYS HB3 H 2.136 0.02 1 19 9 22 GLU N N 121.43 0.03 1 20 9 22 GLU H H 8.335 0.02 1 21 9 22 GLU CA C 58.56 0.04 1 22 9 22 GLU HA H 4.193 0.02 1 23 9 22 GLU CB C 29.44 0.04 1 24 9 22 GLU HB2 H 2.233 0.02 2 25 9 22 GLU HB3 H 2.106 0.02 2 26 9 22 GLU CG C 36.19 0.04 1 27 9 22 GLU HG2 H 2.402 0.02 1 28 9 22 GLU HG3 H 2.402 0.02 1 29 9 22 GLU C C 179.77 0.04 1 30 10 23 GLU N N 121.05 0.03 1 31 10 23 GLU H H 8.237 0.02 1 32 10 23 GLU CA C 59.44 0.04 1 33 10 23 GLU HA H 4.046 0.02 1 34 10 23 GLU CB C 29.15 0.04 1 35 10 23 GLU HB2 H 2.262 0.02 2 36 10 23 GLU HB3 H 2.127 0.02 2 37 10 23 GLU CG C 37.38 0.04 1 38 10 23 GLU HG2 H 2.354 0.02 2 39 10 23 GLU HG3 H 2.189 0.02 2 40 11 24 LYS N N 120.27 0.03 1 41 11 24 LYS H H 8.128 0.02 1 42 11 24 LYS CA C 60.03 0.04 1 43 11 24 LYS HA H 3.966 0.02 1 44 11 24 LYS CB C 32.09 0.04 1 45 11 24 LYS HB2 H 1.935 0.02 1 46 11 24 LYS HB3 H 1.935 0.02 1 47 11 24 LYS CG C 25.33 0.04 1 48 11 24 LYS HG2 H 1.461 0.02 1 49 11 24 LYS HG3 H 1.461 0.02 1 50 11 24 LYS CD C 29.44 0.04 1 51 11 24 LYS HD2 H 1.676 0.02 1 52 11 24 LYS HD3 H 1.676 0.02 1 53 11 24 LYS CE C 41.90 0.04 1 54 11 24 LYS HE2 H 2.973 0.02 1 55 11 24 LYS HE3 H 2.973 0.02 1 56 12 25 ASP N N 119.89 0.03 1 57 12 25 ASP H H 8.341 0.02 1 58 12 25 ASP CA C 57.09 0.04 1 59 12 25 ASP HA H 4.423 0.02 1 60 12 25 ASP CB C 40.33 0.04 1 61 12 25 ASP HB2 H 2.786 0.02 2 62 12 25 ASP HB3 H 2.726 0.02 2 63 12 25 ASP C C 178.47 0.04 1 64 13 26 PHE N N 122.21 0.03 1 65 13 26 PHE H H 8.016 0.02 1 66 13 26 PHE CA C 60.03 0.04 1 67 13 26 PHE HA H 4.429 0.02 1 68 13 26 PHE CB C 38.56 0.04 1 69 13 26 PHE HB2 H 2.997 0.02 2 70 13 26 PHE HB3 H 2.885 0.02 2 71 13 26 PHE HD1 H 6.474 0.02 1 72 13 26 PHE HD2 H 6.474 0.02 1 73 13 26 PHE HE1 H 5.965 0.02 1 74 13 26 PHE HE2 H 5.965 0.02 1 75 13 26 PHE CD1 C 131.78 0.04 1 76 13 26 PHE CE1 C 129.13 0.04 1 77 13 26 PHE CZ C 127.67 0.04 1 78 13 26 PHE HZ H 5.757 0.02 1 79 14 27 ARG N N 118.34 0.03 1 80 14 27 ARG H H 8.393 0.02 1 81 14 27 ARG CA C 60.32 0.04 1 82 14 27 ARG HA H 3.340 0.02 1 83 14 27 ARG CB C 29.74 0.04 1 84 14 27 ARG HB2 H 1.740 0.02 1 85 14 27 ARG HB3 H 1.740 0.02 1 86 14 27 ARG C C 179.70 0.04 1 87 15 28 LYS N N 116.98 0.03 1 88 15 28 LYS H H 7.567 0.02 1 89 15 28 LYS CA C 58.85 0.04 1 90 15 28 LYS HA H 4.038 0.02 1 91 15 28 LYS CB C 32.38 0.04 1 92 15 28 LYS HB2 H 1.878 0.02 1 93 15 28 LYS HB3 H 1.878 0.02 1 94 15 28 LYS CG C 24.74 0.04 1 95 15 28 LYS HG2 H 1.479 0.02 1 96 15 28 LYS HG3 H 1.479 0.02 1 97 15 28 LYS CD C 29.15 0.04 1 98 15 28 LYS HD2 H 1.662 0.02 1 99 15 28 LYS HD3 H 1.662 0.02 1 100 15 28 LYS CE C 42.09 0.04 1 101 15 28 LYS HE2 H 2.965 0.02 1 102 15 28 LYS HE3 H 2.965 0.02 1 103 16 29 LYS N N 120.08 0.03 1 104 16 29 LYS H H 8.118 0.02 1 105 16 29 LYS CA C 59.15 0.04 1 106 16 29 LYS HA H 3.844 0.02 1 107 16 29 LYS CB C 33.27 0.04 1 108 16 29 LYS HB2 H 1.779 0.02 2 109 16 29 LYS HB3 H 1.533 0.02 2 110 16 29 LYS C C 177.73 0.04 1 111 17 30 PHE N N 113.69 0.03 1 112 17 30 PHE H H 8.151 0.02 1 113 17 30 PHE CA C 58.26 0.04 1 114 17 30 PHE HA H 4.252 0.02 1 115 17 30 PHE CB C 38.27 0.04 1 116 17 30 PHE HB2 H 2.928 0.02 2 117 17 30 PHE HB3 H 2.092 0.02 2 118 17 30 PHE HD1 H 7.260 0.02 1 119 17 30 PHE HD2 H 7.260 0.02 1 120 17 30 PHE HE1 H 7.307 0.02 1 121 17 30 PHE HE2 H 7.307 0.02 1 122 17 30 PHE CD1 C 132.66 0.04 1 123 17 30 PHE CE1 C 129.72 0.04 1 124 17 30 PHE CZ C 130.90 0.04 1 125 17 30 PHE HZ H 7.031 0.02 1 126 17 30 PHE C C 174.35 0.04 1 127 18 31 LYS N N 121.05 0.03 1 128 18 31 LYS H H 7.522 0.02 1 129 18 31 LYS CA C 56.79 0.04 1 130 18 31 LYS HA H 3.853 0.02 1 131 18 31 LYS CB C 29.44 0.04 1 132 18 31 LYS HB2 H 1.838 0.02 1 133 18 31 LYS HB3 H 1.838 0.02 1 134 18 31 LYS CG C 24.74 0.04 1 135 18 31 LYS HG2 H 1.309 0.02 1 136 18 31 LYS HG3 H 1.309 0.02 1 137 18 31 LYS CD C 29.15 0.04 1 138 18 31 LYS HD2 H 1.638 0.02 1 139 18 31 LYS HD3 H 1.638 0.02 1 140 18 31 LYS CE C 42.09 0.04 1 141 18 31 LYS HE2 H 2.958 0.02 1 142 18 31 LYS HE3 H 2.958 0.02 1 143 19 32 TYR N N 121.05 0.03 1 144 19 32 TYR H H 7.729 0.02 1 145 19 32 TYR CA C 57.97 0.04 1 146 19 32 TYR HA H 4.282 0.02 1 147 19 32 TYR CB C 40.91 0.04 1 148 19 32 TYR HB2 H 2.444 0.02 2 149 19 32 TYR HB3 H 2.033 0.02 2 150 19 32 TYR HD1 H 6.796 0.02 1 151 19 32 TYR HD2 H 6.796 0.02 1 152 19 32 TYR HE1 H 6.542 0.02 1 153 19 32 TYR HE2 H 6.542 0.02 1 154 19 32 TYR CD1 C 132.66 0.04 1 155 19 32 TYR CE1 C 117.96 0.04 1 156 19 32 TYR C C 174.61 0.04 1 157 20 33 ASP N N 127.63 0.03 1 158 20 33 ASP H H 8.121 0.02 1 159 20 33 ASP CA C 53.56 0.04 1 160 20 33 ASP HA H 4.773 0.02 1 161 20 33 ASP CB C 42.97 0.04 1 162 20 33 ASP HB2 H 2.524 0.02 2 163 20 33 ASP HB3 H 2.385 0.02 2 164 20 33 ASP C C 175.91 0.04 1 165 21 34 GLY N N 108.28 0.03 1 166 21 34 GLY H H 7.674 0.02 1 167 21 34 GLY CA C 43.85 0.04 1 168 21 34 GLY HA2 H 3.997 0.02 2 169 21 34 GLY HA3 H 3.893 0.02 2 170 21 34 GLY C C 174.32 0.04 1 171 22 35 GLU N N 120.08 0.03 1 172 22 35 GLU H H 8.607 0.02 1 173 22 35 GLU CA C 56.79 0.04 1 174 22 35 GLU HA H 4.221 0.02 1 175 22 35 GLU CB C 30.33 0.04 1 176 22 35 GLU HB2 H 1.903 0.02 1 177 22 35 GLU HB3 H 1.903 0.02 1 178 22 35 GLU CG C 35.62 0.04 1 179 22 35 GLU HG2 H 2.166 0.02 1 180 22 35 GLU HG3 H 2.166 0.02 1 181 22 35 GLU C C 177.50 0.04 1 182 23 36 ILE N N 127.63 0.03 1 183 23 36 ILE H H 9.151 0.02 1 184 23 36 ILE CA C 62.38 0.04 1 185 23 36 ILE HA H 3.928 0.02 1 186 23 36 ILE CB C 37.68 0.04 1 187 23 36 ILE HB H 1.678 0.02 1 188 23 36 ILE HG2 H 0.630 0.02 1 189 23 36 ILE CG2 C 17.68 0.04 1 190 23 36 ILE CG1 C 29.15 0.04 1 191 23 36 ILE HG12 H 1.864 0.02 2 192 23 36 ILE HG13 H 1.663 0.02 2 193 23 36 ILE HD1 H 0.643 0.02 1 194 23 36 ILE CD1 C 13.86 0.04 1 195 23 36 ILE C C 174.65 0.04 1 196 24 37 ARG N N 129.56 0.03 1 197 24 37 ARG H H 8.554 0.02 1 198 24 37 ARG CA C 53.56 0.04 1 199 24 37 ARG HA H 4.541 0.02 1 200 24 37 ARG CB C 32.97 0.04 1 201 24 37 ARG HB2 H 1.673 0.02 2 202 24 37 ARG HB3 H 1.629 0.02 2 203 24 37 ARG CG C 26.80 0.04 1 204 24 37 ARG HG2 H 1.457 0.02 1 205 24 37 ARG HG3 H 1.457 0.02 1 206 24 37 ARG CD C 43.27 0.04 1 207 24 37 ARG HD2 H 3.139 0.02 1 208 24 37 ARG HD3 H 3.139 0.02 1 209 25 38 VAL N N 121.05 0.03 1 210 25 38 VAL H H 8.339 0.02 1 211 25 38 VAL CA C 62.97 0.04 1 212 25 38 VAL HA H 3.644 0.02 1 213 25 38 VAL CB C 31.50 0.04 1 214 25 38 VAL HB H 1.825 0.02 1 215 25 38 VAL CG1 C 21.21 0.04 1 216 25 38 VAL HG1 H 0.629 0.02 1 217 25 38 VAL HG2 H 0.629 0.02 1 218 25 38 VAL C C 176.70 0.04 1 219 26 39 LEU N N 130.72 0.03 1 220 26 39 LEU H H 9.271 0.02 1 221 26 39 LEU CA C 57.38 0.04 1 222 26 39 LEU HA H 4.199 0.02 1 223 26 39 LEU CB C 42.09 0.04 1 224 26 39 LEU HB2 H 1.592 0.02 2 225 26 39 LEU HB3 H 1.493 0.02 2 226 26 39 LEU CG C 30.91 0.04 1 227 26 39 LEU HG H 1.885 0.02 1 228 26 39 LEU HD1 H 0.865 0.02 2 229 26 39 LEU HD2 H 0.819 0.02 2 230 26 39 LEU CD1 C 25.03 0.04 1 231 26 39 LEU CD2 C 23.27 0.04 1 232 26 39 LEU C C 177.61 0.04 1 233 27 40 TYR N N 110.99 0.03 1 234 27 40 TYR H H 7.182 0.02 1 235 27 40 TYR CA C 55.62 0.04 1 236 27 40 TYR HA H 4.598 0.02 1 237 27 40 TYR CB C 37.68 0.04 1 238 27 40 TYR HB2 H 3.542 0.02 2 239 27 40 TYR HB3 H 2.996 0.02 2 240 27 40 TYR HD1 H 6.740 0.02 1 241 27 40 TYR HD2 H 6.740 0.02 1 242 27 40 TYR HE1 H 6.518 0.02 1 243 27 40 TYR HE2 H 6.518 0.02 1 244 27 40 TYR CD1 C 133.84 0.04 1 245 27 40 TYR CE1 C 117.67 0.04 1 246 27 40 TYR C C 172.39 0.04 1 247 28 41 SER N N 115.05 0.03 1 248 28 41 SER H H 8.755 0.02 1 249 28 41 SER CA C 57.38 0.04 1 250 28 41 SER HA H 5.314 0.02 1 251 28 41 SER CB C 65.03 0.04 1 252 28 41 SER HB2 H 3.833 0.02 2 253 28 41 SER HB3 H 3.748 0.02 2 254 28 41 SER C C 173.09 0.04 1 255 29 42 THR N N 117.95 0.03 1 256 29 42 THR H H 8.921 0.02 1 257 29 42 THR CA C 59.73 0.04 1 258 29 42 THR HA H 4.875 0.02 1 259 29 42 THR CB C 69.14 0.04 1 260 29 42 THR HB H 4.168 0.02 1 261 29 42 THR HG2 H 1.002 0.02 1 262 29 42 THR CG2 C 20.33 0.04 1 263 29 42 THR C C 172.18 0.04 1 264 30 43 LYS N N 122.79 0.03 1 265 30 43 LYS H H 8.470 0.02 1 266 30 43 LYS CA C 54.15 0.04 1 267 30 43 LYS HA H 5.424 0.02 1 268 30 43 LYS CB C 36.80 0.04 1 269 30 43 LYS HB2 H 1.581 0.02 2 270 30 43 LYS HB3 H 1.540 0.02 2 271 30 43 LYS CG C 24.74 0.04 1 272 30 43 LYS HG2 H 1.301 0.02 1 273 30 43 LYS HG3 H 1.301 0.02 1 274 30 43 LYS CD C 29.44 0.04 1 275 30 43 LYS HD2 H 1.569 0.02 1 276 30 43 LYS HD3 H 1.569 0.02 1 277 30 43 LYS CE C 42.09 0.04 1 278 30 43 LYS HE2 H 2.904 0.02 1 279 30 43 LYS HE3 H 2.904 0.02 1 280 30 43 LYS C C 175.12 0.04 1 281 31 44 VAL N N 122.98 0.03 1 282 31 44 VAL H H 8.418 0.02 1 283 31 44 VAL CA C 62.09 0.04 1 284 31 44 VAL HA H 4.475 0.02 1 285 31 44 VAL CB C 32.40 0.04 1 286 31 44 VAL HB H 2.217 0.02 1 287 31 44 VAL HG1 H 1.161 0.02 2 288 31 44 VAL HG2 H 1.010 0.02 2 289 31 44 VAL CG1 C 22.39 0.04 1 290 31 44 VAL CG2 C 23.56 0.04 1 291 31 44 VAL C C 177.85 0.04 1 292 32 45 THR N N 120.85 0.03 1 293 32 45 THR H H 8.739 0.02 1 294 32 45 THR CA C 61.79 0.04 1 295 32 45 THR HA H 4.362 0.02 1 296 32 45 THR CB C 69.14 0.04 1 297 32 45 THR HB H 4.313 0.02 1 298 32 45 THR HG2 H 1.182 0.02 1 299 32 45 THR CG2 C 20.92 0.04 1 300 32 45 THR C C 174.08 0.04 1 301 33 46 THR N N 111.95 0.03 1 302 33 46 THR H H 7.719 0.02 1 303 33 46 THR CA C 62.97 0.04 1 304 33 46 THR HA H 4.174 0.02 1 305 33 46 THR CB C 69.44 0.04 1 306 33 46 THR HB H 4.296 0.02 1 307 33 46 THR HG2 H 1.148 0.02 1 308 33 46 THR CG2 C 21.21 0.04 1 309 33 46 THR C C 174.67 0.04 1 310 34 47 SER N N 116.21 0.03 1 311 34 47 SER H H 7.928 0.02 1 312 34 47 SER CA C 58.26 0.04 1 313 34 47 SER HA H 4.457 0.02 1 314 34 47 SER CB C 63.85 0.04 1 315 34 47 SER HB2 H 3.821 0.02 1 316 34 47 SER HB3 H 3.821 0.02 1 317 35 48 ILE N N 121.24 0.03 1 318 35 48 ILE H H 7.672 0.02 1 319 35 48 ILE CA C 60.32 0.04 1 320 35 48 ILE HA H 4.076 0.02 1 321 35 48 ILE CB C 39.15 0.04 1 322 35 48 ILE HB H 1.581 0.02 1 323 35 48 ILE HG2 H 0.672 0.02 1 324 35 48 ILE CG2 C 17.39 0.04 1 325 35 48 ILE CG1 C 26.50 0.04 1 326 35 48 ILE HG12 H 1.186 0.02 2 327 35 48 ILE HG13 H 0.901 0.02 2 328 35 48 ILE HD1 H 0.559 0.02 1 329 35 48 ILE CD1 C 12.98 0.04 1 330 35 48 ILE C C 175.71 0.04 1 331 36 49 THR N N 117.18 0.03 1 332 36 49 THR H H 7.949 0.02 1 333 36 49 THR CA C 60.91 0.04 1 334 36 49 THR HA H 4.354 0.02 1 335 36 49 THR CB C 70.03 0.04 1 336 36 49 THR HB H 4.211 0.02 1 337 36 49 THR HG2 H 1.127 0.02 1 338 36 49 THR CG2 C 20.92 0.04 1 339 36 49 THR C C 173.70 0.04 1 340 37 50 SER N N 116.79 0.03 1 341 37 50 SER H H 7.934 0.02 1 342 37 50 SER CA C 58.02 0.04 1 343 37 50 SER HA H 4.242 0.02 1 344 37 50 SER CB C 63.26 0.04 1 345 37 50 SER HB2 H 3.613 0.02 2 346 37 50 SER HB3 H 3.527 0.02 2 347 37 50 SER C C 173.83 0.04 1 348 38 51 LYS N N 122.79 0.03 1 349 38 51 LYS H H 7.830 0.02 1 350 38 51 LYS CA C 55.05 0.04 1 351 38 51 LYS HA H 4.102 0.02 1 352 38 51 LYS CB C 33.27 0.04 1 353 38 51 LYS HB2 H 1.476 0.02 2 354 38 51 LYS HB3 H 1.312 0.02 2 355 38 51 LYS CG C 24.15 0.04 1 356 38 51 LYS HG2 H 1.032 0.02 2 357 38 51 LYS HG3 H 0.941 0.02 2 358 38 51 LYS CD C 28.86 0.04 1 359 38 51 LYS HD2 H 1.517 0.02 1 360 38 51 LYS HD3 H 1.517 0.02 1 361 38 51 LYS CE C 42.10 0.04 1 362 38 51 LYS HE2 H 2.847 0.02 1 363 38 51 LYS HE3 H 2.847 0.02 1 364 39 52 LYS N N 121.24 0.03 1 365 39 52 LYS H H 7.716 0.02 1 366 39 52 LYS CA C 55.32 0.04 1 367 39 52 LYS HA H 4.243 0.02 1 368 39 52 LYS CB C 32.38 0.04 1 369 39 52 LYS HB2 H 1.662 0.02 2 370 39 52 LYS HB3 H 1.542 0.02 2 371 39 52 LYS CG C 24.45 0.04 1 372 39 52 LYS HG2 H 1.246 0.02 1 373 39 52 LYS HG3 H 1.246 0.02 1 374 39 52 LYS CD C 29.74 0.04 1 375 39 52 LYS HD2 H 1.886 0.02 2 376 39 52 LYS HD3 H 1.645 0.02 2 377 39 52 LYS CE C 41.50 0.04 1 378 39 52 LYS HE2 H 2.935 0.02 1 379 39 52 LYS HE3 H 2.935 0.02 1 380 39 52 LYS C C 175.32 0.04 1 381 40 53 TRP N N 125.69 0.03 1 382 40 53 TRP H H 7.973 0.02 1 383 40 53 TRP CA C 55.91 0.04 1 384 40 53 TRP HA H 4.801 0.02 1 385 40 53 TRP CB C 30.91 0.04 1 386 40 53 TRP HB2 H 3.403 0.02 2 387 40 53 TRP HB3 H 3.073 0.02 2 388 40 53 TRP CD1 C 133.84 0.04 1 389 40 53 TRP CE3 C 121.19 0.04 1 390 40 53 TRP NE1 N 129.37 0.03 1 391 40 53 TRP HD1 H 7.265 0.02 1 392 40 53 TRP HE3 H 7.725 0.02 1 393 40 53 TRP CZ3 C 122.37 0.04 1 394 40 53 TRP CZ2 C 114.43 0.04 1 395 40 53 TRP HZ3 H 7.303 0.02 1 396 40 53 TRP CH2 C 123.84 0.04 1 397 40 53 TRP HZ2 H 7.570 0.02 1 398 40 53 TRP HH2 H 7.156 0.02 1 399 40 53 TRP C C 177.31 0.04 1 400 41 54 GLY N N 113.31 0.03 1 401 41 54 GLY H H 9.802 0.02 1 402 41 54 GLY CA C 44.44 0.04 1 403 41 54 GLY HA2 H 4.448 0.02 2 404 41 54 GLY HA3 H 3.939 0.02 2 405 41 54 GLY C C 175.96 0.04 1 406 42 55 THR N N 113.89 0.03 1 407 42 55 THR H H 8.665 0.02 1 408 42 55 THR CA C 64.44 0.04 1 409 42 55 THR HA H 4.098 0.02 1 410 42 55 THR CB C 69.14 0.04 1 411 42 55 THR HB H 4.223 0.02 1 412 42 55 THR HG2 H 1.306 0.02 1 413 42 55 THR CG2 C 21.21 0.04 1 414 42 55 THR C C 176.40 0.04 1 415 43 56 ARG N N 118.92 0.03 1 416 43 56 ARG H H 8.708 0.02 1 417 43 56 ARG CA C 55.91 0.04 1 418 43 56 ARG HA H 4.571 0.02 1 419 43 56 ARG CB C 30.03 0.04 1 420 43 56 ARG HB2 H 2.375 0.02 2 421 43 56 ARG HB3 H 1.886 0.02 2 422 43 56 ARG CG C 28.27 0.04 1 423 43 56 ARG HG2 H 1.568 0.02 2 424 43 56 ARG HG3 H 0.906 0.02 2 425 43 56 ARG CD C 43.27 0.04 1 426 43 56 ARG HD2 H 2.812 0.02 2 427 43 56 ARG HD3 H 2.728 0.02 2 428 43 56 ARG C C 174.85 0.04 1 429 44 57 ASP N N 119.50 0.03 1 430 44 57 ASP H H 7.353 0.02 1 431 44 57 ASP CA C 54.15 0.04 1 432 44 57 ASP HA H 5.272 0.02 1 433 44 57 ASP CB C 42.38 0.04 1 434 44 57 ASP HB2 H 3.143 0.02 2 435 44 57 ASP HB3 H 2.991 0.02 2 436 44 57 ASP C C 176.92 0.04 1 437 45 58 LEU N N 123.95 0.03 1 438 45 58 LEU H H 8.462 0.02 1 439 45 58 LEU CA C 53.26 0.04 1 440 45 58 LEU HA H 4.079 0.02 1 441 45 58 LEU CB C 42.97 0.04 1 442 45 58 LEU HB2 H 1.319 0.02 2 443 45 58 LEU HB3 H 0.578 0.02 2 444 45 58 LEU CG C 25.91 0.04 1 445 45 58 LEU HG H 0.978 0.02 1 446 45 58 LEU HD1 H 0.396 0.02 2 447 45 58 LEU HD2 H 0.348 0.02 2 448 45 58 LEU CD1 C 23.27 0.04 1 449 45 58 LEU CD2 C 25.91 0.04 1 450 45 58 LEU C C 175.16 0.04 1 451 46 59 GLN N N 126.66 0.03 1 452 46 59 GLN H H 8.200 0.02 1 453 46 59 GLN CA C 56.20 0.04 1 454 46 59 GLN HA H 2.244 0.02 1 455 46 59 GLN CB C 25.91 0.04 1 456 46 59 GLN HB2 H 1.308 0.02 1 457 46 59 GLN HB3 H 1.308 0.02 1 458 46 59 GLN CG C 32.38 0.04 1 459 46 59 GLN HG2 H 1.757 0.02 2 460 46 59 GLN HG3 H 1.139 0.02 2 461 46 59 GLN CD C 180.25 0.04 1 462 46 59 GLN NE2 N 110.60 0.03 1 463 46 59 GLN HE21 H 7.281 0.02 2 464 46 59 GLN HE22 H 6.714 0.02 2 465 46 59 GLN C C 175.59 0.04 1 466 47 60 VAL N N 118.14 0.03 1 467 47 60 VAL H H 6.215 0.02 1 468 47 60 VAL CA C 59.15 0.04 1 469 47 60 VAL HA H 4.674 0.02 1 470 47 60 VAL CB C 35.03 0.04 1 471 47 60 VAL HB H 2.200 0.02 1 472 47 60 VAL HG1 H 0.749 0.02 2 473 47 60 VAL HG2 H 0.868 0.02 2 474 47 60 VAL CG1 C 23.56 0.04 1 475 47 60 VAL CG2 C 17.98 0.04 1 476 47 60 VAL C C 174.59 0.04 1 477 48 61 LYS N N 121.43 0.03 1 478 48 61 LYS H H 8.898 0.02 1 479 48 61 LYS CA C 52.68 0.04 1 480 48 61 LYS HA H 4.793 0.02 1 481 48 61 LYS CB C 33.27 0.04 1 482 48 61 LYS HB2 H 1.727 0.02 2 483 48 61 LYS HB3 H 1.513 0.02 2 484 48 61 LYS CG C 24.45 0.04 1 485 48 61 LYS HG2 H 1.378 0.02 1 486 48 61 LYS HG3 H 1.378 0.02 1 487 48 61 LYS CD C 28.86 0.04 1 488 48 61 LYS HD2 H 1.613 0.02 1 489 48 61 LYS HD3 H 1.613 0.02 1 490 48 61 LYS CE C 41.80 0.04 1 491 48 61 LYS HE2 H 2.924 0.02 1 492 48 61 LYS HE3 H 2.924 0.02 1 493 49 62 PRO CD C 50.33 0.04 1 494 49 62 PRO CA C 63.56 0.04 1 495 49 62 PRO HA H 4.165 0.02 1 496 49 62 PRO CB C 32.09 0.04 1 497 49 62 PRO HB2 H 2.261 0.02 2 498 49 62 PRO HB3 H 1.834 0.02 2 499 49 62 PRO CG C 30.03 0.04 1 500 49 62 PRO HG2 H 2.148 0.02 2 501 49 62 PRO HG3 H 1.914 0.02 2 502 49 62 PRO HD2 H 3.727 0.02 2 503 49 62 PRO HD3 H 3.632 0.02 2 504 49 62 PRO C C 178.45 0.04 1 505 50 63 GLY N N 111.95 0.03 1 506 50 63 GLY H H 7.749 0.02 1 507 50 63 GLY CA C 45.62 0.04 1 508 50 63 GLY HA2 H 4.099 0.02 2 509 50 63 GLY HA3 H 3.704 0.02 2 510 50 63 GLY C C 173.80 0.04 1 511 51 64 GLU N N 121.24 0.03 1 512 51 64 GLU H H 7.541 0.02 1 513 51 64 GLU CA C 57.09 0.04 1 514 51 64 GLU HA H 4.200 0.02 1 515 51 64 GLU CB C 31.50 0.04 1 516 51 64 GLU HB2 H 2.236 0.02 2 517 51 64 GLU HB3 H 1.880 0.02 2 518 51 64 GLU CG C 36.21 0.04 1 519 51 64 GLU HG2 H 2.428 0.02 2 520 51 64 GLU HG3 H 2.154 0.02 2 521 51 64 GLU C C 175.35 0.04 1 522 52 65 SER N N 118.34 0.03 1 523 52 65 SER H H 8.634 0.02 1 524 52 65 SER CA C 58.56 0.04 1 525 52 65 SER HA H 4.921 0.02 1 526 52 65 SER CB C 64.14 0.04 1 527 52 65 SER HB2 H 3.855 0.02 2 528 52 65 SER HB3 H 3.780 0.02 2 529 52 65 SER C C 173.86 0.04 1 530 53 66 LEU N N 123.37 0.03 1 531 53 66 LEU H H 8.678 0.02 1 532 53 66 LEU CA C 52.97 0.04 1 533 53 66 LEU HA H 4.767 0.02 1 534 53 66 LEU CB C 47.09 0.04 1 535 53 66 LEU HB2 H 1.354 0.02 2 536 53 66 LEU HB3 H 0.981 0.02 2 537 53 66 LEU CG C 33.27 0.04 1 538 53 66 LEU HG H 1.556 0.02 1 539 53 66 LEU HD1 H 0.707 0.02 2 540 53 66 LEU HD2 H 0.663 0.02 2 541 53 66 LEU CD1 C 24.15 0.04 1 542 53 66 LEU CD2 C 24.15 0.04 1 543 53 66 LEU C C 175.71 0.04 1 544 54 67 GLU N N 118.92 0.03 1 545 54 67 GLU H H 8.029 0.02 1 546 54 67 GLU CA C 54.73 0.04 1 547 54 67 GLU HA H 4.353 0.02 1 548 54 67 GLU CB C 31.80 0.04 1 549 54 67 GLU HB2 H 1.878 0.02 2 550 54 67 GLU HB3 H 1.554 0.02 2 551 54 67 GLU CG C 36.50 0.04 1 552 54 67 GLU HG2 H 2.260 0.02 2 553 54 67 GLU HG3 H 1.950 0.02 2 554 54 67 GLU C C 175.47 0.04 1 555 55 68 VAL N N 124.14 0.03 1 556 55 68 VAL H H 8.656 0.02 1 557 55 68 VAL CA C 63.43 0.04 1 558 55 68 VAL HA H 4.022 0.02 1 559 55 68 VAL CB C 31.21 0.04 1 560 55 68 VAL HB H 0.864 0.02 1 561 55 68 VAL HG1 H 0.591 0.02 2 562 55 68 VAL HG2 H 0.418 0.02 2 563 55 68 VAL CG1 C 20.62 0.04 1 564 55 68 VAL CG2 C 21.50 0.04 1 565 55 68 VAL C C 175.06 0.04 1 566 56 69 ILE N N 123.76 0.03 1 567 56 69 ILE H H 8.934 0.02 1 568 56 69 ILE CA C 59.15 0.04 1 569 56 69 ILE HA H 4.869 0.02 1 570 56 69 ILE CB C 38.57 0.04 1 571 56 69 ILE HB H 1.787 0.02 1 572 56 69 ILE HG2 H 0.642 0.02 1 573 56 69 ILE CG2 C 17.39 0.04 1 574 56 69 ILE CG1 C 26.80 0.04 1 575 56 69 ILE HG12 H 1.077 0.02 2 576 56 69 ILE HG13 H 0.940 0.02 2 577 56 69 ILE HD1 H 0.326 0.02 1 578 56 69 ILE CD1 C 11.51 0.04 1 579 56 69 ILE C C 175.60 0.04 1 580 57 70 GLN N N 118.14 0.03 1 581 57 70 GLN H H 7.647 0.02 1 582 57 70 GLN CA C 55.91 0.04 1 583 57 70 GLN HA H 4.739 0.02 1 584 57 70 GLN CB C 34.74 0.04 1 585 57 70 GLN HB2 H 2.367 0.02 2 586 57 70 GLN HB3 H 2.189 0.02 2 587 57 70 GLN CD C 180.25 0.04 1 588 57 70 GLN NE2 N 111.76 0.03 1 589 57 70 GLN HE21 H 7.522 0.02 2 590 57 70 GLN HE22 H 6.840 0.02 2 591 57 70 GLN C C 175.54 0.04 1 592 58 71 THR CA C 58.26 0.04 1 593 58 71 THR HA H 4.606 0.02 1 594 58 71 THR CB C 66.50 0.04 1 595 58 71 THR HB H 4.383 0.02 1 596 58 71 THR HG2 H 1.288 0.02 1 597 58 71 THR CG2 C 21.79 0.04 1 598 58 71 THR C C 175.64 0.04 1 599 59 72 THR N N 119.69 0.03 1 600 59 72 THR H H 7.690 0.02 1 601 59 72 THR CA C 68.56 0.04 1 602 59 72 THR HA H 3.561 0.02 1 603 59 72 THR CB C 69.44 0.04 1 604 59 72 THR HB H 3.813 0.02 1 605 59 72 THR HG2 H 1.184 0.02 1 606 59 72 THR CG2 C 20.92 0.04 1 607 59 72 THR C C 174.03 0.04 1 608 60 73 ASP N N 115.82 0.03 1 609 60 73 ASP H H 8.483 0.02 1 610 60 73 ASP CA C 53.85 0.04 1 611 60 73 ASP HA H 4.681 0.02 1 612 60 73 ASP CB C 40.62 0.04 1 613 60 73 ASP HB2 H 3.101 0.02 2 614 60 73 ASP HB3 H 2.990 0.02 2 615 60 73 ASP C C 175.29 0.04 1 616 61 74 ASP N N 115.24 0.03 1 617 61 74 ASP H H 8.539 0.02 1 618 61 74 ASP CA C 56.20 0.04 1 619 61 74 ASP HA H 4.414 0.02 1 620 61 74 ASP CB C 40.03 0.04 1 621 61 74 ASP HB2 H 3.025 0.02 2 622 61 74 ASP HB3 H 2.730 0.02 2 623 61 74 ASP C C 176.47 0.04 1 624 62 75 THR N N 113.50 0.03 1 625 62 75 THR H H 9.719 0.02 1 626 62 75 THR CA C 62.97 0.04 1 627 62 75 THR HA H 4.496 0.02 1 628 62 75 THR CB C 70.91 0.04 1 629 62 75 THR HB H 4.132 0.02 1 630 62 75 THR HG2 H 1.129 0.02 1 631 62 75 THR CG2 C 20.62 0.04 1 632 62 75 THR C C 175.01 0.04 1 633 63 76 LYS N N 124.53 0.03 1 634 63 76 LYS H H 8.728 0.02 1 635 63 76 LYS CA C 55.32 0.04 1 636 63 76 LYS HA H 5.253 0.02 1 637 63 76 LYS CB C 36.50 0.04 1 638 63 76 LYS HB2 H 1.717 0.02 2 639 63 76 LYS HB3 H 1.521 0.02 2 640 63 76 LYS C C 171.63 0.04 1 641 64 77 VAL N N 108.47 0.03 1 642 64 77 VAL H H 8.459 0.02 1 643 64 77 VAL CA C 58.85 0.04 1 644 64 77 VAL HA H 4.975 0.02 1 645 64 77 VAL CB C 34.45 0.04 1 646 64 77 VAL HB H 2.419 0.02 1 647 64 77 VAL HG1 H 0.995 0.02 2 648 64 77 VAL HG2 H 0.735 0.02 2 649 64 77 VAL CG1 C 22.68 0.04 1 650 64 77 VAL CG2 C 19.45 0.04 1 651 64 77 VAL C C 173.77 0.04 1 652 65 78 LEU N N 126.08 0.03 1 653 65 78 LEU H H 8.784 0.02 1 654 65 78 LEU CA C 55.32 0.04 1 655 65 78 LEU HA H 4.663 0.02 1 656 65 78 LEU CB C 44.15 0.04 1 657 65 78 LEU HB2 H 2.035 0.02 2 658 65 78 LEU HB3 H 1.651 0.02 2 659 65 78 LEU CG C 27.68 0.04 1 660 65 78 LEU HG H 1.093 0.02 1 661 65 78 LEU HD1 H 0.088 0.02 2 662 65 78 LEU HD2 H 0.570 0.02 2 663 65 78 LEU CD1 C 22.39 0.04 1 664 65 78 LEU CD2 C 25.03 0.04 1 665 65 78 LEU C C 175.98 0.04 1 666 66 79 CYS N N 124.14 0.03 1 667 66 79 CYS H H 8.748 0.02 1 668 66 79 CYS CA C 57.38 0.04 1 669 66 79 CYS HA H 5.484 0.02 1 670 66 79 CYS CB C 33.85 0.04 1 671 66 79 CYS HB2 H 2.538 0.02 2 672 66 79 CYS HB3 H 2.481 0.02 2 673 66 79 CYS C C 171.50 0.04 1 674 67 80 ARG N N 118.53 0.03 1 675 67 80 ARG H H 8.782 0.02 1 676 67 80 ARG CA C 53.26 0.04 1 677 67 80 ARG HA H 5.101 0.02 1 678 67 80 ARG CB C 33.85 0.04 1 679 67 80 ARG HB2 H 1.051 0.02 2 680 67 80 ARG HB3 H 0.653 0.02 2 681 67 80 ARG CG C 25.03 0.04 1 682 67 80 ARG HG2 H 1.358 0.02 2 683 67 80 ARG HG3 H 0.428 0.02 2 684 67 80 ARG CD C 43.55 0.04 1 685 67 80 ARG HD2 H 2.528 0.02 2 686 67 80 ARG HD3 H 2.362 0.02 2 687 67 80 ARG C C 175.77 0.04 1 688 68 81 ASN N N 123.37 0.03 1 689 68 81 ASN H H 8.265 0.02 1 690 68 81 ASN CA C 50.03 0.04 1 691 68 81 ASN HA H 4.883 0.02 1 692 68 81 ASN CB C 39.44 0.04 1 693 68 81 ASN HB2 H 3.622 0.02 2 694 68 81 ASN HB3 H 2.496 0.02 2 695 68 81 ASN CG C 176.36 0.04 1 696 68 81 ASN ND2 N 112.92 0.03 1 697 68 81 ASN HD21 H 8.788 0.02 2 698 68 81 ASN HD22 H 6.392 0.02 2 699 68 81 ASN C C 177.90 0.04 1 700 69 82 GLU N N 119.31 0.03 1 701 69 82 GLU H H 9.143 0.02 1 702 69 82 GLU CA C 59.15 0.04 1 703 69 82 GLU HA H 3.913 0.02 1 704 69 82 GLU CB C 29.15 0.04 1 705 69 82 GLU HB2 H 2.016 0.02 1 706 69 82 GLU HB3 H 2.016 0.02 1 707 69 82 GLU CG C 36.49 0.04 1 708 69 82 GLU HG2 H 2.335 0.02 2 709 69 82 GLU HG3 H 2.217 0.02 2 710 69 82 GLU C C 177.57 0.04 1 711 70 83 GLU N N 116.60 0.03 1 712 70 83 GLU H H 7.339 0.02 1 713 70 83 GLU CA C 56.50 0.04 1 714 70 83 GLU HA H 4.202 0.02 1 715 70 83 GLU CB C 30.03 0.04 1 716 70 83 GLU HB2 H 2.077 0.02 2 717 70 83 GLU HB3 H 1.902 0.02 2 718 70 83 GLU CG C 33.86 0.04 1 719 70 83 GLU HG2 H 2.391 0.02 1 720 70 83 GLU HG3 H 2.391 0.02 1 721 70 83 GLU C C 176.43 0.04 1 722 71 84 GLY N N 107.50 0.03 1 723 71 84 GLY H H 7.944 0.02 1 724 71 84 GLY CA C 45.03 0.04 1 725 71 84 GLY HA2 H 4.026 0.02 2 726 71 84 GLY HA3 H 3.101 0.02 2 727 71 84 GLY C C 173.19 0.04 1 728 72 85 LYS N N 118.92 0.03 1 729 72 85 LYS H H 7.630 0.02 1 730 72 85 LYS CA C 55.03 0.04 1 731 72 85 LYS HA H 4.311 0.02 1 732 72 85 LYS CB C 32.97 0.04 1 733 72 85 LYS HB2 H 1.628 0.02 2 734 72 85 LYS HB3 H 1.417 0.02 2 735 72 85 LYS C C 174.79 0.04 1 736 73 86 TYR N N 116.98 0.03 1 737 73 86 TYR H H 8.010 0.02 1 738 73 86 TYR CA C 55.91 0.04 1 739 73 86 TYR HA H 5.398 0.02 1 740 73 86 TYR CB C 43.56 0.04 1 741 73 86 TYR HB2 H 2.428 0.02 2 742 73 86 TYR HB3 H 1.897 0.02 2 743 73 86 TYR HD1 H 6.300 0.02 1 744 73 86 TYR HD2 H 6.300 0.02 1 745 73 86 TYR HE1 H 5.989 0.02 1 746 73 86 TYR HE2 H 5.989 0.02 1 747 73 86 TYR CD1 C 133.25 0.04 1 748 73 86 TYR CE1 C 116.78 0.04 1 749 73 86 TYR C C 177.57 0.04 1 750 74 87 GLY N N 104.79 0.03 1 751 74 87 GLY H H 8.431 0.02 1 752 74 87 GLY CA C 45.77 0.04 1 753 74 87 GLY HA2 H 3.933 0.02 2 754 74 87 GLY HA3 H 3.809 0.02 2 755 74 87 GLY C C 172.03 0.04 1 756 75 88 TYR N N 120.08 0.03 1 757 75 88 TYR H H 9.394 0.02 1 758 75 88 TYR CA C 58.07 0.04 1 759 75 88 TYR HA H 5.600 0.02 1 760 75 88 TYR CB C 40.03 0.04 1 761 75 88 TYR HB2 H 3.256 0.02 2 762 75 88 TYR HB3 H 2.977 0.02 2 763 75 88 TYR HD1 H 7.098 0.02 1 764 75 88 TYR HD2 H 7.098 0.02 1 765 75 88 TYR HE1 H 7.029 0.02 1 766 75 88 TYR HE2 H 7.029 0.02 1 767 75 88 TYR CD1 C 132.66 0.04 1 768 75 88 TYR CE1 C 118.55 0.04 1 769 75 88 TYR C C 177.66 0.04 1 770 76 89 VAL N N 121.43 0.03 1 771 76 89 VAL H H 9.384 0.02 1 772 76 89 VAL CA C 61.79 0.04 1 773 76 89 VAL HA H 4.309 0.02 1 774 76 89 VAL CB C 36.50 0.04 1 775 76 89 VAL HB H 1.881 0.02 1 776 76 89 VAL HG1 H 1.182 0.02 2 777 76 89 VAL HG2 H 0.938 0.02 2 778 76 89 VAL CG1 C 21.21 0.04 1 779 76 89 VAL CG2 C 24.15 0.04 1 780 76 89 VAL C C 175.25 0.04 1 781 77 90 LEU N N 126.27 0.03 1 782 77 90 LEU H H 8.053 0.02 1 783 77 90 LEU CA C 55.62 0.04 1 784 77 90 LEU HA H 4.352 0.02 1 785 77 90 LEU CB C 41.50 0.04 1 786 77 90 LEU HB2 H 1.329 0.02 2 787 77 90 LEU HB3 H 1.027 0.02 2 788 77 90 LEU CG C 26.80 0.04 1 789 77 90 LEU HG H 1.635 0.02 1 790 77 90 LEU HD1 H 0.654 0.02 2 791 77 90 LEU HD2 H 0.793 0.02 2 792 77 90 LEU CD1 C 25.03 0.04 1 793 77 90 LEU CD2 C 22.97 0.04 1 794 77 90 LEU C C 178.58 0.04 1 795 78 91 ARG N N 122.21 0.03 1 796 78 91 ARG H H 8.724 0.02 1 797 78 91 ARG CA C 59.38 0.04 1 798 78 91 ARG HA H 3.826 0.02 1 799 78 91 ARG CB C 30.03 0.04 1 800 78 91 ARG HB2 H 1.926 0.02 2 801 78 91 ARG HB3 H 1.665 0.02 2 802 78 91 ARG CG C 24.45 0.04 1 803 78 91 ARG HG2 H 1.461 0.02 2 804 78 91 ARG HG3 H 1.305 0.02 2 805 78 91 ARG CD C 43.56 0.04 1 806 78 91 ARG HD2 H 2.928 0.02 1 807 78 91 ARG HD3 H 2.928 0.02 1 808 78 91 ARG C C 179.16 0.04 1 809 79 92 SER N N 111.76 0.03 1 810 79 92 SER H H 8.144 0.02 1 811 79 92 SER CA C 59.75 0.04 1 812 79 92 SER HA H 4.246 0.02 1 813 79 92 SER CB C 62.67 0.04 1 814 79 92 SER HB2 H 3.963 0.02 2 815 79 92 SER HB3 H 3.770 0.02 2 816 79 92 SER C C 175.85 0.04 1 817 80 93 TYR N N 120.85 0.03 1 818 80 93 TYR H H 7.744 0.02 1 819 80 93 TYR CA C 55.62 0.04 1 820 80 93 TYR HA H 4.862 0.02 1 821 80 93 TYR CB C 37.38 0.04 1 822 80 93 TYR HB2 H 3.333 0.02 1 823 80 93 TYR HB3 H 3.333 0.02 1 824 80 93 TYR HD1 H 7.100 0.02 1 825 80 93 TYR HD2 H 7.100 0.02 1 826 80 93 TYR HE1 H 6.951 0.02 1 827 80 93 TYR HE2 H 6.951 0.02 1 828 80 93 TYR CD1 C 131.49 0.04 1 829 80 93 TYR CE1 C 118.55 0.04 1 830 80 93 TYR C C 175.21 0.04 1 831 81 94 LEU N N 118.34 0.03 1 832 81 94 LEU H H 7.611 0.02 1 833 81 94 LEU CA C 53.85 0.04 1 834 81 94 LEU HA H 4.998 0.02 1 835 81 94 LEU CB C 42.97 0.04 1 836 81 94 LEU HB2 H 1.941 0.02 2 837 81 94 LEU HB3 H 1.613 0.02 2 838 81 94 LEU CG C 26.21 0.04 1 839 81 94 LEU HG H 1.875 0.02 1 840 81 94 LEU HD1 H 0.787 0.02 2 841 81 94 LEU HD2 H 0.703 0.02 2 842 81 94 LEU CD1 C 25.62 0.04 1 843 81 94 LEU CD2 C 23.27 0.04 1 844 81 94 LEU C C 177.39 0.04 1 845 82 95 ALA N N 123.76 0.03 1 846 82 95 ALA H H 8.484 0.02 1 847 82 95 ALA CA C 52.38 0.04 1 848 82 95 ALA HA H 4.272 0.02 1 849 82 95 ALA HB H 1.342 0.02 1 850 82 95 ALA CB C 19.45 0.04 1 851 82 95 ALA C C 177.51 0.04 1 852 83 96 ASP N N 119.69 0.03 1 853 83 96 ASP H H 8.247 0.02 1 854 83 96 ASP CA C 54.44 0.04 1 855 83 96 ASP HA H 4.597 0.02 1 856 83 96 ASP CB C 41.50 0.04 1 857 83 96 ASP HB2 H 2.641 0.02 2 858 83 96 ASP HB3 H 2.594 0.02 2 859 83 96 ASP C C 176.03 0.04 1 860 84 97 ASN N N 118.92 0.03 1 861 84 97 ASN H H 8.396 0.02 1 862 84 97 ASN CA C 53.56 0.04 1 863 84 97 ASN HA H 4.649 0.02 1 864 84 97 ASN CB C 39.15 0.04 1 865 84 97 ASN HB2 H 2.738 0.02 2 866 84 97 ASN HB3 H 2.618 0.02 2 867 84 97 ASN CG C 177.25 0.04 1 868 84 97 ASN ND2 N 113.31 0.03 1 869 84 97 ASN HD21 H 7.522 0.02 2 870 84 97 ASN HD22 H 6.799 0.02 2 871 84 97 ASN C C 175.00 0.04 1 872 85 98 ASP N N 121.05 0.03 1 873 85 98 ASP H H 8.337 0.02 1 874 85 98 ASP CA C 54.59 0.04 1 875 85 98 ASP HA H 4.504 0.02 1 876 85 98 ASP CB C 40.91 0.04 1 877 85 98 ASP HB2 H 2.641 0.02 1 878 85 98 ASP HB3 H 2.641 0.02 1 879 85 98 ASP C C 176.59 0.04 1 880 86 99 GLY N N 108.47 0.03 1 881 86 99 GLY H H 8.205 0.02 1 882 86 99 GLY CA C 45.32 0.04 1 883 86 99 GLY HA2 H 3.853 0.02 2 884 86 99 GLY HA3 H 3.767 0.02 2 885 86 99 GLY C C 174.12 0.04 1 886 87 100 GLU N N 120.27 0.03 1 887 87 100 GLU H H 8.083 0.02 1 888 87 100 GLU HA H 4.206 0.02 1 889 87 100 GLU HB2 H 1.861 0.02 1 890 87 100 GLU HB3 H 1.861 0.02 1 891 87 100 GLU C C 176.04 0.04 1 892 88 101 ILE N N 121.43 0.03 1 893 88 101 ILE H H 7.998 0.02 1 894 88 101 ILE CA C 60.91 0.04 1 895 88 101 ILE HA H 4.063 0.02 1 896 88 101 ILE CB C 38.56 0.04 1 897 88 101 ILE HB H 1.720 0.02 1 898 88 101 ILE HD1 H 0.741 0.02 1 899 88 101 ILE CD1 C 12.68 0.04 1 900 88 101 ILE C C 174.98 0.04 1 901 89 102 TYR N N 129.56 0.03 1 902 89 102 TYR H H 7.731 0.02 1 903 89 102 TYR CA C 58.85 0.04 1 904 89 102 TYR HA H 4.381 0.02 1 905 89 102 TYR CB C 39.74 0.04 1 906 89 102 TYR HB2 H 3.035 0.02 2 907 89 102 TYR HB3 H 2.777 0.02 2 908 89 102 TYR HD1 H 7.012 0.02 1 909 89 102 TYR HD2 H 7.012 0.02 1 910 89 102 TYR HE1 H 7.101 0.02 1 911 89 102 TYR HE2 H 7.101 0.02 1 912 89 102 TYR CE1 C 44.44 0.04 1 stop_ save_