data_16285 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a PDZ protein ; _BMRB_accession_number 16285 _BMRB_flat_file_name bmr16285.str _Entry_type original _Submission_date 2009-05-07 _Accession_date 2009-05-07 _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 Durney Michael A. . 2 Anklin Clemens . . 3 Soni Aditi . . 4 Birrane Gabriel . . 5 Ladias John A.A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 574 "13C chemical shifts" 432 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-06 original author . stop_ _Original_release_date 2012-08-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a PDZ domain protein' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Durney Michael A. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PDZ protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TIP-1 $TIP-1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TIP-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TIP-1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; GSYIPGQPVTAVVQRVEIHK LRQGENLILGFSIGGGIDQD PSQNPFSEDKTDKGIYVTRV SEGGPAEIAGLQIGDKIMQV NGWDMTMVTHDQARKRLTKR SEEVVRLLVTRQSLQKAVQQ SMLS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 TYR 4 ILE 5 PRO 6 GLY 7 GLN 8 PRO 9 VAL 10 THR 11 ALA 12 VAL 13 VAL 14 GLN 15 ARG 16 VAL 17 GLU 18 ILE 19 HIS 20 LYS 21 LEU 22 ARG 23 GLN 24 GLY 25 GLU 26 ASN 27 LEU 28 ILE 29 LEU 30 GLY 31 PHE 32 SER 33 ILE 34 GLY 35 GLY 36 GLY 37 ILE 38 ASP 39 GLN 40 ASP 41 PRO 42 SER 43 GLN 44 ASN 45 PRO 46 PHE 47 SER 48 GLU 49 ASP 50 LYS 51 THR 52 ASP 53 LYS 54 GLY 55 ILE 56 TYR 57 VAL 58 THR 59 ARG 60 VAL 61 SER 62 GLU 63 GLY 64 GLY 65 PRO 66 ALA 67 GLU 68 ILE 69 ALA 70 GLY 71 LEU 72 GLN 73 ILE 74 GLY 75 ASP 76 LYS 77 ILE 78 MET 79 GLN 80 VAL 81 ASN 82 GLY 83 TRP 84 ASP 85 MET 86 THR 87 MET 88 VAL 89 THR 90 HIS 91 ASP 92 GLN 93 ALA 94 ARG 95 LYS 96 ARG 97 LEU 98 THR 99 LYS 100 ARG 101 SER 102 GLU 103 GLU 104 VAL 105 VAL 106 ARG 107 LEU 108 LEU 109 VAL 110 THR 111 ARG 112 GLN 113 SER 114 LEU 115 GLN 116 LYS 117 ALA 118 VAL 119 GLN 120 GLN 121 SER 122 MET 123 LEU 124 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 BMRB 17254 Glutaminase_Interacting_Protein_3 99.19 124 100.00 100.00 1.19e-82 BMRB 17255 Glutaminase_Interacting_Protein_3 99.19 124 100.00 100.00 1.19e-82 PDB 2KG2 "Solution Structure Of A Pdz Protein" 100.00 124 100.00 100.00 2.66e-83 PDB 2L4S "Promiscuous Binding At The Crossroads Of Numerous Cancer Pathways: Insight From The Binding Of Gip With Glutaminase L" 99.19 124 100.00 100.00 1.19e-82 PDB 2L4T "GipGLUTAMINASE L PEPTIDE COMPLEX" 99.19 124 100.00 100.00 1.19e-82 PDB 2VZ5 "Structure Of The Pdz Domain Of Tax1 (Human T-Cell Leukemia Virus Type I) Binding Protein 3" 91.94 139 98.25 100.00 3.14e-74 PDB 3DIW "C-terminal Beta-catenin Bound Tip-1 Structure" 99.19 124 99.19 99.19 5.98e-82 PDB 3DJ1 "Crystal Structure Of Tip-1 Wild Type" 99.19 124 99.19 99.19 5.98e-82 PDB 3DJ3 "Crystal Structure Of C-Terminal Truncated Tip-1 (6-113)" 89.52 113 99.10 99.10 1.76e-73 PDB 3GJ9 "Crystal Structure Of Tip-1 In Complex With C-Terminal Of Kir2.3" 99.19 124 100.00 100.00 1.19e-82 PDB 3SFJ "Crystal Structure Of Tax-Interacting Protein-1 (Tip-1) Pdz Domain Bound To Ical36 Inhibitor Peptide" 83.87 104 100.00 100.00 5.69e-68 PDB 4E3B "Crystal Structure Of Tax-interacting Protein-1 (tip-1) Pdz Domain Bound To Ical36-l (ansrwptsil) Peptide" 82.26 102 100.00 100.00 1.15e-66 PDB 4NNL "Tax-interacting Protein-1 (tip-1) Pdz Domain Bound To F-ical36 (ansrfptsii) Peptide" 83.06 103 100.00 100.00 2.18e-67 PDB 4NNM "Tax-interacting Protein-1 (tip-1) Pdz Domain Bound To Y-ical36 (yptsii) Peptide" 90.32 112 100.00 100.00 1.26e-73 DBJ BAB23703 "unnamed protein product [Mus musculus]" 99.19 124 99.19 99.19 5.98e-82 DBJ BAE29879 "unnamed protein product [Mus musculus]" 99.19 124 99.19 99.19 5.98e-82 DBJ BAE40411 "unnamed protein product [Mus musculus]" 99.19 124 99.19 99.19 5.98e-82 DBJ BAE41827 "unnamed protein product [Mus musculus]" 99.19 124 99.19 99.19 5.98e-82 DBJ BAE89417 "unnamed protein product [Macaca fascicularis]" 99.19 124 100.00 100.00 1.19e-82 GB AAB84248 "Tax interaction protein 1 [Homo sapiens]" 99.19 124 100.00 100.00 1.19e-82 GB AAF43104 "TIP1 [Homo sapiens]" 93.55 116 100.00 100.00 1.31e-76 GB AAG44368 "glutaminase-interacting protein 3 [Homo sapiens]" 99.19 124 100.00 100.00 1.19e-82 GB AAH08166 "Tax1 (human T-cell leukemia virus type I) binding protein 3 [Mus musculus]" 99.19 124 99.19 99.19 5.98e-82 GB AAH23980 "Tax1 (human T-cell leukemia virus type I) binding protein 3 [Homo sapiens]" 99.19 124 100.00 100.00 1.19e-82 REF NP_001029646 "tax1-binding protein 3 [Bos taurus]" 99.19 124 99.19 100.00 1.70e-82 REF NP_001244463 "tax1-binding protein 3 [Macaca mulatta]" 99.19 124 100.00 100.00 1.19e-82 REF NP_001272005 "Tax1 (human T-cell leukemia virus type I) binding protein 3 [Macaca fascicularis]" 99.19 124 100.00 100.00 1.19e-82 REF NP_055419 "tax1-binding protein 3 isoform 1 [Homo sapiens]" 99.19 124 100.00 100.00 1.19e-82 REF NP_083840 "tax1-binding protein 3 [Mus musculus]" 99.19 124 99.19 99.19 5.98e-82 SP O14907 "RecName: Full=Tax1-binding protein 3; AltName: Full=Glutaminase-interacting protein 3; AltName: Full=Tax interaction protein 1;" 99.19 124 100.00 100.00 1.19e-82 SP Q9DBG9 "RecName: Full=Tax1-binding protein 3; AltName: Full=Tax interaction protein 1; Short=TIP-1" 99.19 124 99.19 99.19 5.98e-82 TPG DAA18859 "TPA: Tax1 binding protein 3 [Bos taurus]" 99.19 124 99.19 100.00 1.70e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TIP-1 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_name $TIP-1 'recombinant technology' . Escherichia coli . pHMTH 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 $TIP-1 1-2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' NaCl 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_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 TIP-1 C 13 carbon ppm . internal direct . . . 1 TIP-1 H 1 proton ppm 4.7 internal direct . . . 1 TIP-1 N 15 nitrogen ppm . internal direct . . . 1 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $shift-ref _Mol_system_component_name TIP-1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER C C 173.593 0.1 1 2 3 3 TYR H H 8.242 0.01 1 3 3 3 TYR HA H 4.515 0.01 1 4 3 3 TYR HB2 H 2.929 0.01 2 5 3 3 TYR HB3 H 2.828 0.01 2 6 3 3 TYR HD1 H 6.995 0.01 3 7 3 3 TYR HE1 H 6.731 0.01 3 8 3 3 TYR C C 174.733 0.1 1 9 3 3 TYR CA C 57.701 0.1 1 10 3 3 TYR CB C 38.967 0.1 1 11 3 3 TYR CD1 C 133.272 0.1 3 12 3 3 TYR CE1 C 118.039 0.1 3 13 3 3 TYR N N 122.724 0.1 1 14 5 5 PRO HA H 4.180 0.01 1 15 5 5 PRO HB2 H 2.243 0.01 2 16 5 5 PRO HB3 H 1.838 0.01 2 17 5 5 PRO HD2 H 3.583 0.01 2 18 5 5 PRO HD3 H 3.546 0.01 2 19 5 5 PRO HG2 H 1.973 0.01 2 20 5 5 PRO HG3 H 1.888 0.01 2 21 5 5 PRO C C 177.303 0.1 1 22 5 5 PRO CA C 63.555 0.1 1 23 5 5 PRO CB C 31.942 0.1 1 24 5 5 PRO CD C 50.676 0.1 1 25 5 5 PRO CG C 27.258 0.1 1 26 6 6 GLY H H 8.374 0.01 1 27 6 6 GLY HA2 H 3.945 0.01 2 28 6 6 GLY HA3 H 3.785 0.01 2 29 6 6 GLY C C 173.988 0.1 1 30 6 6 GLY CA C 45.407 0.1 1 31 6 6 GLY N N 109.924 0.1 1 32 7 7 GLN H H 7.958 0.01 1 33 7 7 GLN HA H 4.569 0.01 1 34 7 7 GLN HB2 H 2.031 0.01 2 35 7 7 GLN HB3 H 1.887 0.01 2 36 7 7 GLN CB C 29.015 0.1 1 37 7 7 GLN N N 120.384 0.1 1 38 8 8 PRO HA H 4.418 0.01 1 39 8 8 PRO HB2 H 2.208 0.01 2 40 8 8 PRO HB3 H 1.822 0.01 2 41 8 8 PRO HD2 H 3.732 0.01 2 42 8 8 PRO HD3 H 3.578 0.01 2 43 8 8 PRO HG2 H 1.949 0.01 2 44 8 8 PRO C C 176.720 0.1 1 45 8 8 PRO CA C 62.970 0.1 1 46 8 8 PRO CB C 31.942 0.1 1 47 8 8 PRO CD C 50.676 0.1 1 48 8 8 PRO CG C 27.258 0.1 1 49 9 9 VAL H H 8.222 0.01 1 50 9 9 VAL HA H 4.164 0.01 1 51 9 9 VAL HB H 2.005 0.01 1 52 9 9 VAL HG1 H 0.883 0.01 4 53 9 9 VAL C C 176.299 0.1 1 54 9 9 VAL CA C 62.384 0.1 1 55 9 9 VAL CB C 33.113 0.1 1 56 9 9 VAL CG1 C 20.819 0.1 2 57 9 9 VAL N N 120.384 0.1 1 58 10 10 THR H H 8.193 0.01 1 59 10 10 THR HA H 4.322 0.01 1 60 10 10 THR HB H 4.140 0.01 1 61 10 10 THR HG2 H 1.114 0.01 1 62 10 10 THR C C 173.492 0.1 1 63 10 10 THR CA C 61.213 0.1 1 64 10 10 THR CB C 69.995 0.1 1 65 10 10 THR CG2 C 21.404 0.1 1 66 10 10 THR N N 117.632 0.1 1 67 11 11 ALA H H 8.039 0.01 1 68 11 11 ALA HA H 4.546 0.01 1 69 11 11 ALA HB H 1.250 0.01 1 70 11 11 ALA C C 176.778 0.1 1 71 11 11 ALA CA C 51.846 0.1 1 72 11 11 ALA CB C 20.233 0.1 1 73 11 11 ALA N N 126.440 0.1 1 74 12 12 VAL H H 8.457 0.01 1 75 12 12 VAL HA H 4.209 0.01 1 76 12 12 VAL HB H 1.968 0.01 1 77 12 12 VAL C C 174.931 0.1 1 78 12 12 VAL CA C 61.213 0.1 1 79 12 12 VAL CB C 34.284 0.1 1 80 12 12 VAL N N 120.384 0.1 1 81 13 13 VAL H H 8.089 0.01 1 82 13 13 VAL HA H 4.850 0.01 1 83 13 13 VAL HB H 1.811 0.01 1 84 13 13 VAL HG1 H 0.806 0.01 4 85 13 13 VAL HG2 H 0.748 0.01 4 86 13 13 VAL CA C 60.628 0.1 1 87 13 13 VAL CB C 33.113 0.1 1 88 13 13 VAL CG1 C 20.233 0.1 2 89 13 13 VAL CG2 C 21.404 0.1 2 90 13 13 VAL N N 123.688 0.1 1 91 14 14 GLN H H 9.022 0.01 1 92 14 14 GLN HA H 4.612 0.01 1 93 14 14 GLN HB2 H 1.758 0.01 2 94 14 14 GLN HB3 H 1.577 0.01 2 95 14 14 GLN HE21 H 7.090 0.01 2 96 14 14 GLN HE22 H 6.695 0.01 2 97 14 14 GLN HG2 H 2.039 0.01 2 98 14 14 GLN HG3 H 1.999 0.01 2 99 14 14 GLN C C 173.806 0.1 1 100 14 14 GLN CB C 31.942 0.1 1 101 14 14 GLN CD C 179.143 0.1 1 102 14 14 GLN CG C 33.113 0.1 1 103 14 14 GLN N N 124.789 0.1 1 104 14 14 GLN NE2 N 110.475 0.1 1 105 15 15 ARG H H 8.563 0.01 1 106 15 15 ARG HA H 5.033 0.01 1 107 15 15 ARG HB2 H 1.721 0.01 2 108 15 15 ARG HB3 H 1.599 0.01 2 109 15 15 ARG HD2 H 3.068 0.01 2 110 15 15 ARG HG2 H 1.498 0.01 2 111 15 15 ARG HG3 H 1.402 0.01 2 112 15 15 ARG C C 176.001 0.1 1 113 15 15 ARG CA C 55.359 0.1 1 114 15 15 ARG CB C 31.356 0.1 1 115 15 15 ARG CD C 43.065 0.1 1 116 15 15 ARG CG C 27.844 0.1 1 117 15 15 ARG N N 124.238 0.1 1 118 16 16 VAL H H 8.689 0.01 1 119 16 16 VAL HA H 4.298 0.01 1 120 16 16 VAL HB H 1.633 0.01 1 121 16 16 VAL HG1 H 0.632 0.01 4 122 16 16 VAL HG2 H 0.585 0.01 4 123 16 16 VAL C C 173.740 0.1 1 124 16 16 VAL CA C 61.213 0.1 1 125 16 16 VAL CB C 35.454 0.1 1 126 16 16 VAL CG1 C 21.404 0.1 2 127 16 16 VAL CG2 C 20.819 0.1 2 128 16 16 VAL N N 124.789 0.1 1 129 17 17 GLU H H 9.107 0.01 1 130 17 17 GLU HA H 4.930 0.01 1 131 17 17 GLU HB2 H 1.891 0.01 2 132 17 17 GLU HG2 H 1.913 0.01 2 133 17 17 GLU HG3 H 1.756 0.01 2 134 17 17 GLU C C 173.754 0.1 1 135 17 17 GLU CA C 55.359 0.1 1 136 17 17 GLU CB C 31.356 0.1 1 137 17 17 GLU CG C 37.796 0.1 1 138 17 17 GLU N N 129.193 0.1 1 139 18 18 ILE H H 8.812 0.01 1 140 18 18 ILE HA H 4.127 0.01 1 141 18 18 ILE HB H 1.766 0.01 1 142 18 18 ILE HD1 H 0.694 0.01 1 143 18 18 ILE HG12 H 1.425 0.01 9 144 18 18 ILE HG13 H 0.823 0.01 9 145 18 18 ILE HG2 H 0.763 0.01 4 146 18 18 ILE C C 174.644 0.1 1 147 18 18 ILE CA C 60.628 0.1 1 148 18 18 ILE CB C 40.138 0.1 1 149 18 18 ILE CD1 C 15.550 0.1 1 150 18 18 ILE CG1 C 28.429 0.1 1 151 18 18 ILE CG2 C 16.721 0.1 1 152 18 18 ILE N N 124.789 0.1 1 153 19 19 HIS H H 8.803 0.01 1 154 19 19 HIS HA H 4.730 0.01 1 155 19 19 HIS HB2 H 3.140 0.01 2 156 19 19 HIS HB3 H 3.070 0.01 2 157 19 19 HIS HD2 H 7.158 0.01 4 158 19 19 HIS HE1 H 8.265 0.01 4 159 19 19 HIS C C 174.121 0.1 1 160 19 19 HIS CB C 28.429 0.1 1 161 19 19 HIS CD2 C 118.820 0.1 1 162 19 19 HIS CE1 C 136.397 0.1 1 163 19 19 HIS N N 128.643 0.1 1 164 20 20 LYS H H 8.513 0.01 1 165 20 20 LYS HA H 4.011 0.01 1 166 20 20 LYS HB2 H 1.537 0.01 2 167 20 20 LYS C C 175.576 0.1 1 168 20 20 LYS CA C 57.701 0.1 1 169 20 20 LYS CB C 34.869 0.1 1 170 20 20 LYS N N 123.137 0.1 1 171 21 21 LEU H H 8.130 0.01 1 172 21 21 LEU HA H 4.535 0.01 1 173 21 21 LEU HB2 H 1.608 0.01 2 174 21 21 LEU HB3 H 1.448 0.01 2 175 21 21 LEU HD1 H 0.906 0.01 4 176 21 21 LEU HD2 H 0.822 0.01 4 177 21 21 LEU HG H 1.407 0.01 1 178 21 21 LEU C C 175.700 0.1 1 179 21 21 LEU CA C 53.603 0.1 1 180 21 21 LEU CB C 44.821 0.1 1 181 21 21 LEU CD1 C 23.746 0.1 2 182 21 21 LEU CD2 C 24.917 0.1 2 183 21 21 LEU CG C 27.258 0.1 1 184 21 21 LEU N N 122.587 0.1 1 185 22 22 ARG H H 8.694 0.01 1 186 22 22 ARG HA H 4.704 0.01 1 187 22 22 ARG HB2 H 1.757 0.01 2 188 22 22 ARG HB3 H 1.598 0.01 2 189 22 22 ARG HD2 H 2.978 0.01 2 190 22 22 ARG HD3 H 2.909 0.01 2 191 22 22 ARG HG2 H 1.395 0.01 2 192 22 22 ARG C C 175.760 0.1 1 193 22 22 ARG CB C 30.771 0.1 1 194 22 22 ARG CD C 43.065 0.1 1 195 22 22 ARG CG C 26.088 0.1 1 196 22 22 ARG N N 126.991 0.1 1 197 23 23 GLN H H 8.558 0.01 1 198 23 23 GLN HA H 4.457 0.01 1 199 23 23 GLN HB2 H 1.928 0.01 2 200 23 23 GLN HB3 H 1.712 0.01 2 201 23 23 GLN HE21 H 7.420 0.01 2 202 23 23 GLN HE22 H 6.761 0.01 2 203 23 23 GLN HG2 H 2.141 0.01 2 204 23 23 GLN C C 175.394 0.1 1 205 23 23 GLN CA C 54.774 0.1 1 206 23 23 GLN CB C 30.186 0.1 1 207 23 23 GLN CD C 180.187 0.1 1 208 23 23 GLN CG C 34.284 0.1 1 209 23 23 GLN N N 128.643 0.1 1 210 23 23 GLN NE2 N 111.025 0.1 1 211 24 24 GLY H H 8.961 0.01 1 212 24 24 GLY HA2 H 3.955 0.01 2 213 24 24 GLY HA3 H 3.584 0.01 2 214 24 24 GLY C C 174.878 0.1 1 215 24 24 GLY CA C 47.163 0.1 1 216 24 24 GLY N N 117.081 0.1 1 217 25 25 GLU H H 9.012 0.01 1 218 25 25 GLU HA H 4.221 0.01 1 219 25 25 GLU HB2 H 2.136 0.01 2 220 25 25 GLU HB3 H 1.789 0.01 2 221 25 25 GLU HG2 H 2.214 0.01 2 222 25 25 GLU HG3 H 2.158 0.01 2 223 25 25 GLU C C 175.912 0.1 1 224 25 25 GLU CA C 56.530 0.1 1 225 25 25 GLU CB C 30.186 0.1 1 226 25 25 GLU CG C 36.040 0.1 1 227 25 25 GLU N N 126.440 0.1 1 228 26 26 ASN H H 7.977 0.01 1 229 26 26 ASN HA H 4.793 0.01 1 230 26 26 ASN HB2 H 2.805 0.01 2 231 26 26 ASN HB3 H 2.631 0.01 2 232 26 26 ASN HD21 H 7.594 0.01 2 233 26 26 ASN HD22 H 6.985 0.01 2 234 26 26 ASN C C 173.590 0.1 1 235 26 26 ASN CA C 52.432 0.1 1 236 26 26 ASN CB C 40.723 0.1 1 237 26 26 ASN CG C 176.499 0.1 1 238 26 26 ASN N N 118.182 0.1 1 239 26 26 ASN ND2 N 114.328 0.1 1 240 27 27 LEU H H 8.306 0.01 1 241 27 27 LEU HA H 4.889 0.01 1 242 27 27 LEU HB2 H 1.561 0.01 2 243 27 27 LEU HB3 H 1.150 0.01 2 244 27 27 LEU HD1 H 0.768 0.01 4 245 27 27 LEU HD2 H 0.675 0.01 4 246 27 27 LEU C C 176.333 0.1 1 247 27 27 LEU CA C 53.603 0.1 1 248 27 27 LEU CB C 44.236 0.1 1 249 27 27 LEU CD1 C 26.088 0.1 2 250 27 27 LEU CD2 C 24.331 0.1 2 251 27 27 LEU N N 122.587 0.1 1 252 28 28 ILE H H 9.339 0.01 1 253 28 28 ILE HA H 4.198 0.01 1 254 28 28 ILE HB H 1.964 0.01 1 255 28 28 ILE HD1 H 0.723 0.01 1 256 28 28 ILE HG12 H 1.332 0.01 9 257 28 28 ILE HG13 H 1.196 0.01 9 258 28 28 ILE HG2 H 0.842 0.01 4 259 28 28 ILE C C 175.647 0.1 1 260 28 28 ILE CA C 60.628 0.1 1 261 28 28 ILE CB C 39.552 0.1 1 262 28 28 ILE CD1 C 12.623 0.1 1 263 28 28 ILE CG1 C 27.258 0.1 1 264 28 28 ILE CG2 C 17.892 0.1 1 265 28 28 ILE N N 124.789 0.1 1 266 29 29 LEU H H 8.460 0.01 1 267 29 29 LEU HA H 4.192 0.01 1 268 29 29 LEU HB2 H 1.483 0.01 2 269 29 29 LEU HB3 H 1.440 0.01 2 270 29 29 LEU HD1 H 0.660 0.01 4 271 29 29 LEU HG H 1.427 0.01 1 272 29 29 LEU C C 176.710 0.1 1 273 29 29 LEU CA C 56.530 0.1 1 274 29 29 LEU CB C 44.236 0.1 1 275 29 29 LEU CD1 C 24.331 0.1 2 276 29 29 LEU CG C 27.844 0.1 1 277 29 29 LEU N N 125.339 0.1 1 278 30 30 GLY H H 8.143 0.01 1 279 30 30 GLY HA2 H 4.112 0.01 2 280 30 30 GLY HA3 H 3.951 0.01 2 281 30 30 GLY C C 175.358 0.1 1 282 30 30 GLY CA C 45.407 0.1 1 283 30 30 GLY N N 101.115 0.1 1 284 31 31 PHE H H 7.358 0.01 1 285 31 31 PHE HA H 5.164 0.01 1 286 31 31 PHE HB2 H 3.446 0.01 2 287 31 31 PHE HB3 H 2.926 0.01 2 288 31 31 PHE HD1 H 6.939 0.01 3 289 31 31 PHE HE1 H 6.835 0.01 3 290 31 31 PHE C C 172.157 0.1 1 291 31 31 PHE CA C 56.530 0.1 1 292 31 31 PHE CB C 40.138 0.1 1 293 31 31 PHE CD1 C 133.272 0.1 3 294 31 31 PHE CE1 C 130.538 0.1 3 295 31 31 PHE N N 115.980 0.1 1 296 32 32 SER H H 8.455 0.01 1 297 32 32 SER HA H 4.765 0.01 1 298 32 32 SER HB2 H 3.868 0.01 2 299 32 32 SER HB3 H 3.514 0.01 2 300 32 32 SER C C 173.306 0.1 1 301 32 32 SER CA C 56.530 0.1 1 302 32 32 SER CB C 65.897 0.1 1 303 32 32 SER N N 114.879 0.1 1 304 33 33 ILE H H 8.351 0.01 1 305 33 33 ILE HA H 5.700 0.01 1 306 33 33 ILE HB H 1.823 0.01 1 307 33 33 ILE HD1 H 0.326 0.01 1 308 33 33 ILE HG12 H 1.343 0.01 9 309 33 33 ILE HG13 H 0.756 0.01 9 310 33 33 ILE HG2 H 0.764 0.01 4 311 33 33 ILE C C 175.518 0.1 1 312 33 33 ILE CA C 58.872 0.1 1 313 33 33 ILE CB C 43.650 0.1 1 314 33 33 ILE CD1 C 14.964 0.1 1 315 33 33 ILE CG1 C 24.917 0.1 1 316 33 33 ILE CG2 C 20.233 0.1 1 317 33 33 ILE N N 113.227 0.1 1 318 34 34 GLY H H 9.217 0.01 1 319 34 34 GLY HA2 H 4.596 0.01 2 320 34 34 GLY HA3 H 3.613 0.01 2 321 34 34 GLY C C 172.139 0.1 1 322 34 34 GLY CA C 43.650 0.1 1 323 34 34 GLY N N 109.924 0.1 1 324 35 35 GLY H H 8.519 0.01 1 325 35 35 GLY HA2 H 5.263 0.01 2 326 35 35 GLY HA3 H 3.853 0.01 2 327 35 35 GLY C C 173.987 0.1 1 328 35 35 GLY CA C 44.236 0.1 1 329 35 35 GLY N N 107.171 0.1 1 330 36 36 GLY H H 6.647 0.01 1 331 36 36 GLY HA2 H 3.964 0.01 2 332 36 36 GLY C C 177.650 0.1 1 333 36 36 GLY CA C 43.650 0.1 1 334 36 36 GLY N N 105.520 0.1 1 335 37 37 ILE H H 8.473 0.01 1 336 37 37 ILE HA H 4.109 0.01 1 337 37 37 ILE HB H 2.025 0.01 1 338 37 37 ILE HD1 H 0.752 0.01 1 339 37 37 ILE HG12 H 1.271 0.01 9 340 37 37 ILE HG13 H 0.788 0.01 9 341 37 37 ILE HG2 H 0.949 0.01 4 342 37 37 ILE C C 175.290 0.1 1 343 37 37 ILE CA C 64.726 0.1 1 344 37 37 ILE CB C 37.796 0.1 1 345 37 37 ILE CD1 C 13.794 0.1 1 346 37 37 ILE CG1 C 26.088 0.1 1 347 37 37 ILE CG2 C 17.892 0.1 1 348 37 37 ILE N N 114.328 0.1 1 349 38 38 ASP H H 9.752 0.01 1 350 38 38 ASP HA H 4.618 0.01 1 351 38 38 ASP HB2 H 2.917 0.01 2 352 38 38 ASP HB3 H 2.547 0.01 2 353 38 38 ASP C C 175.275 0.1 1 354 38 38 ASP CB C 39.552 0.1 1 355 38 38 ASP N N 118.182 0.1 1 356 39 39 GLN H H 7.361 0.01 1 357 39 39 GLN HA H 4.421 0.01 1 358 39 39 GLN HB2 H 2.069 0.01 2 359 39 39 GLN HB3 H 1.763 0.01 2 360 39 39 GLN HE21 H 7.087 0.01 2 361 39 39 GLN HE22 H 6.710 0.01 2 362 39 39 GLN HG2 H 2.235 0.01 2 363 39 39 GLN HG3 H 2.122 0.01 2 364 39 39 GLN C C 175.076 0.1 1 365 39 39 GLN CA C 53.603 0.1 1 366 39 39 GLN CB C 30.186 0.1 1 367 39 39 GLN CD C 179.904 0.1 1 368 39 39 GLN CG C 33.698 0.1 1 369 39 39 GLN N N 118.733 0.1 1 370 39 39 GLN NE2 N 113.778 0.1 1 371 40 40 ASP H H 8.563 0.01 1 372 40 40 ASP HA H 4.828 0.01 1 373 40 40 ASP HB2 H 2.789 0.01 2 374 40 40 ASP HB3 H 2.610 0.01 2 375 40 40 ASP CA C 51.261 0.1 1 376 40 40 ASP CB C 41.309 0.1 1 377 40 40 ASP N N 122.587 0.1 1 378 41 41 PRO HA H 4.536 0.01 1 379 41 41 PRO HB2 H 2.178 0.01 2 380 41 41 PRO HB3 H 1.889 0.01 2 381 41 41 PRO HD2 H 4.072 0.01 2 382 41 41 PRO HD3 H 4.018 0.01 2 383 41 41 PRO HG2 H 2.005 0.01 2 384 41 41 PRO HG3 H 1.873 0.01 2 385 41 41 PRO C C 178.309 0.1 1 386 41 41 PRO CA C 64.140 0.1 1 387 41 41 PRO CD C 50.676 0.1 1 388 41 41 PRO CG C 26.673 0.1 1 389 42 42 SER H H 8.403 0.01 1 390 42 42 SER HA H 4.138 0.01 1 391 42 42 SER HB2 H 3.883 0.01 2 392 42 42 SER C C 175.232 0.1 1 393 42 42 SER CA C 61.213 0.1 1 394 42 42 SER CB C 62.970 0.1 1 395 42 42 SER N N 115.429 0.1 1 396 43 43 GLN H H 7.575 0.01 1 397 43 43 GLN HA H 4.197 0.01 1 398 43 43 GLN HB2 H 2.273 0.01 2 399 43 43 GLN HB3 H 1.853 0.01 2 400 43 43 GLN HE21 H 7.423 0.01 2 401 43 43 GLN HE22 H 6.742 0.01 2 402 43 43 GLN HG2 H 2.170 0.01 2 403 43 43 GLN C C 174.914 0.1 1 404 43 43 GLN CA C 54.774 0.1 1 405 43 43 GLN CB C 28.429 0.1 1 406 43 43 GLN CD C 180.075 0.1 1 407 43 43 GLN CG C 33.698 0.1 1 408 43 43 GLN N N 118.182 0.1 1 409 43 43 GLN NE2 N 112.677 0.1 1 410 44 44 ASN H H 7.230 0.01 1 411 44 44 ASN HA H 4.741 0.01 1 412 44 44 ASN HB2 H 3.069 0.01 2 413 44 44 ASN HB3 H 2.694 0.01 2 414 44 44 ASN CB C 38.967 0.1 1 415 44 44 ASN N N 119.283 0.1 1 416 45 45 PRO HA H 4.129 0.01 1 417 45 45 PRO HB2 H 1.859 0.01 2 418 45 45 PRO HB3 H 1.028 0.01 2 419 45 45 PRO HD2 H 3.893 0.01 2 420 45 45 PRO HD3 H 3.443 0.01 2 421 45 45 PRO HG2 H 1.586 0.01 2 422 45 45 PRO HG3 H 0.907 0.01 2 423 45 45 PRO C C 176.838 0.1 1 424 45 45 PRO CA C 63.555 0.1 1 425 45 45 PRO CB C 31.942 0.1 1 426 45 45 PRO CD C 50.676 0.1 1 427 45 45 PRO CG C 26.088 0.1 1 428 46 46 PHE H H 7.564 0.01 1 429 46 46 PHE HA H 4.338 0.01 1 430 46 46 PHE HB2 H 3.106 0.01 2 431 46 46 PHE HB3 H 2.218 0.01 2 432 46 46 PHE HD1 H 7.094 0.01 3 433 46 46 PHE HE1 H 7.221 0.01 3 434 46 46 PHE HZ H 7.224 0.01 1 435 46 46 PHE C C 174.918 0.1 1 436 46 46 PHE CA C 57.701 0.1 1 437 46 46 PHE CB C 39.552 0.1 1 438 46 46 PHE CD1 C 131.319 0.1 3 439 46 46 PHE CE1 C 131.319 0.1 3 440 46 46 PHE CZ C 130.147 0.1 1 441 46 46 PHE N N 115.980 0.1 1 442 47 47 SER H H 6.805 0.01 1 443 47 47 SER HA H 4.187 0.01 1 444 47 47 SER HB2 H 3.873 0.01 2 445 47 47 SER HB3 H 3.567 0.01 2 446 47 47 SER CA C 56.530 0.1 1 447 47 47 SER CB C 63.555 0.1 1 448 47 47 SER N N 112.126 0.1 1 449 48 48 GLU H H 9.001 0.01 1 450 48 48 GLU HA H 4.109 0.01 1 451 48 48 GLU HB2 H 2.006 0.01 2 452 48 48 GLU HB3 H 1.912 0.01 2 453 48 48 GLU HG2 H 2.288 0.01 2 454 48 48 GLU HG3 H 2.191 0.01 2 455 48 48 GLU C C 176.269 0.1 1 456 48 48 GLU CA C 58.286 0.1 1 457 48 48 GLU CB C 30.186 0.1 1 458 48 48 GLU CG C 36.625 0.1 1 459 48 48 GLU N N 124.238 0.1 1 460 49 49 ASP H H 7.935 0.01 1 461 49 49 ASP HA H 4.552 0.01 1 462 49 49 ASP HB2 H 2.870 0.01 2 463 49 49 ASP HB3 H 2.656 0.01 2 464 49 49 ASP C C 176.575 0.1 1 465 49 49 ASP CA C 53.017 0.1 1 466 49 49 ASP CB C 41.309 0.1 1 467 49 49 ASP N N 117.081 0.1 1 468 50 50 LYS H H 8.404 0.01 1 469 50 50 LYS HA H 4.173 0.01 1 470 50 50 LYS HB2 H 1.881 0.01 2 471 50 50 LYS HB3 H 1.786 0.01 2 472 50 50 LYS HG2 H 1.396 0.01 2 473 50 50 LYS C C 176.303 0.1 1 474 50 50 LYS CA C 56.530 0.1 1 475 50 50 LYS CB C 30.771 0.1 1 476 50 50 LYS CG C 23.746 0.1 1 477 50 50 LYS N N 119.834 0.1 1 478 51 51 THR H H 8.370 0.01 1 479 51 51 THR HB H 4.314 0.01 1 480 51 51 THR HG2 H 1.103 0.01 1 481 51 51 THR CB C 69.995 0.1 1 482 51 51 THR CG2 C 21.990 0.1 1 483 51 51 THR N N 108.823 0.1 1 484 52 52 ASP H H 7.595 0.01 1 485 52 52 ASP HA H 4.504 0.01 1 486 52 52 ASP HB2 H 3.122 0.01 2 487 52 52 ASP HB3 H 2.759 0.01 2 488 52 52 ASP C C 176.700 0.1 1 489 52 52 ASP CA C 54.774 0.1 1 490 52 52 ASP CB C 41.309 0.1 1 491 53 53 LYS H H 8.699 0.01 1 492 53 53 LYS HA H 4.604 0.01 1 493 53 53 LYS HB2 H 2.161 0.01 2 494 53 53 LYS HB3 H 1.618 0.01 2 495 53 53 LYS HD2 H 1.795 0.01 2 496 53 53 LYS HD3 H 1.739 0.01 2 497 53 53 LYS HE2 H 3.064 0.01 2 498 53 53 LYS HG2 H 1.573 0.01 2 499 53 53 LYS HG3 H 1.367 0.01 2 500 53 53 LYS C C 176.861 0.1 1 501 53 53 LYS CA C 55.944 0.1 1 502 53 53 LYS CB C 31.942 0.1 1 503 53 53 LYS CD C 29.015 0.1 1 504 53 53 LYS CE C 43.065 0.1 1 505 53 53 LYS CG C 24.917 0.1 1 506 53 53 LYS N N 128.643 0.1 1 507 54 54 GLY H H 8.686 0.01 1 508 54 54 GLY HA2 H 4.121 0.01 2 509 54 54 GLY HA3 H 3.529 0.01 2 510 54 54 GLY C C 172.237 0.1 1 511 54 54 GLY CA C 45.407 0.1 1 512 54 54 GLY N N 106.621 0.1 1 513 55 55 ILE H H 8.972 0.01 1 514 55 55 ILE HA H 4.770 0.01 1 515 55 55 ILE HB H 2.071 0.01 1 516 55 55 ILE HD1 H 0.446 0.01 1 517 55 55 ILE HG12 H 1.812 0.01 9 518 55 55 ILE HG13 H 1.100 0.01 9 519 55 55 ILE HG2 H 0.717 0.01 4 520 55 55 ILE C C 174.936 0.1 1 521 55 55 ILE CA C 57.701 0.1 1 522 55 55 ILE CB C 36.040 0.1 1 523 55 55 ILE CD1 C 8.525 0.1 1 524 55 55 ILE CG1 C 26.088 0.1 1 525 55 55 ILE CG2 C 18.477 0.1 1 526 55 55 ILE N N 120.384 0.1 1 527 56 56 TYR H H 8.771 0.01 1 528 56 56 TYR HA H 5.402 0.01 1 529 56 56 TYR HB2 H 2.464 0.01 2 530 56 56 TYR HD1 H 6.879 0.01 3 531 56 56 TYR HE1 H 6.595 0.01 3 532 56 56 TYR CA C 55.359 0.1 1 533 56 56 TYR CB C 43.065 0.1 1 534 56 56 TYR CD1 C 133.663 0.1 3 535 56 56 TYR CE1 C 117.648 0.1 3 536 56 56 TYR N N 124.789 0.1 1 537 57 57 VAL H H 8.748 0.01 1 538 57 57 VAL HA H 4.351 0.01 1 539 57 57 VAL HB H 2.129 0.01 1 540 57 57 VAL HG1 H 0.718 0.01 4 541 57 57 VAL C C 176.788 0.1 1 542 57 57 VAL CA C 62.970 0.1 1 543 57 57 VAL CB C 31.942 0.1 1 544 57 57 VAL CG1 C 22.575 0.1 2 545 58 58 THR H H 8.638 0.01 1 546 58 58 THR HA H 4.395 0.01 1 547 58 58 THR HB H 4.243 0.01 1 548 58 58 THR HG2 H 1.109 0.01 1 549 58 58 THR C C 175.034 0.1 1 550 58 58 THR CA C 61.799 0.1 1 551 58 58 THR CB C 68.824 0.1 1 552 58 58 THR CG2 C 23.160 0.1 1 553 58 58 THR N N 118.182 0.1 1 554 59 59 ARG H H 7.155 0.01 1 555 59 59 ARG HA H 4.330 0.01 1 556 59 59 ARG HB2 H 1.711 0.01 2 557 59 59 ARG HB3 H 1.621 0.01 2 558 59 59 ARG C C 174.258 0.1 1 559 59 59 ARG CA C 56.530 0.1 1 560 59 59 ARG CB C 34.284 0.1 1 561 59 59 ARG N N 119.834 0.1 1 562 60 60 VAL H H 8.418 0.01 1 563 60 60 VAL HA H 4.309 0.01 1 564 60 60 VAL HB H 1.821 0.01 1 565 60 60 VAL HG1 H 0.765 0.01 4 566 60 60 VAL HG2 H 0.524 0.01 4 567 60 60 VAL C C 175.253 0.1 1 568 60 60 VAL CA C 61.994 0.1 1 569 60 60 VAL CB C 34.869 0.1 1 570 60 60 VAL CG1 C 21.404 0.1 2 571 60 60 VAL CG2 C 21.990 0.1 2 572 60 60 VAL N N 122.587 0.1 1 573 61 61 SER H H 8.094 0.01 1 574 61 61 SER HA H 4.269 0.01 1 575 61 61 SER HB2 H 3.857 0.01 2 576 61 61 SER HB3 H 3.646 0.01 2 577 61 61 SER C C 175.310 0.1 1 578 61 61 SER CA C 59.457 0.1 1 579 61 61 SER CB C 62.970 0.1 1 580 61 61 SER N N 122.587 0.1 1 581 62 62 GLU H H 9.404 0.01 1 582 62 62 GLU HA H 4.146 0.01 1 583 62 62 GLU HB2 H 1.988 0.01 2 584 62 62 GLU HB3 H 1.945 0.01 2 585 62 62 GLU HG2 H 2.369 0.01 2 586 62 62 GLU HG3 H 2.266 0.01 2 587 62 62 GLU C C 178.066 0.1 1 588 62 62 GLU CA C 58.286 0.1 1 589 62 62 GLU CB C 29.015 0.1 1 590 62 62 GLU CG C 36.040 0.1 1 591 62 62 GLU N N 131.395 0.1 1 592 63 63 GLY H H 9.601 0.01 1 593 63 63 GLY HA2 H 4.040 0.01 2 594 63 63 GLY HA3 H 3.668 0.01 2 595 63 63 GLY C C 174.092 0.1 1 596 63 63 GLY CA C 45.407 0.1 1 597 63 63 GLY N N 115.980 0.1 1 598 64 64 GLY H H 7.557 0.01 1 599 64 64 GLY HA2 H 4.386 0.01 2 600 64 64 GLY HA3 H 3.866 0.01 2 601 64 64 GLY CA C 45.407 0.1 1 602 64 64 GLY N N 105.520 0.1 1 603 65 65 PRO HA H 4.212 0.01 1 604 65 65 PRO HB2 H 2.539 0.01 2 605 65 65 PRO HB3 H 1.999 0.01 2 606 65 65 PRO HD2 H 3.645 0.01 2 607 65 65 PRO HD3 H 3.330 0.01 2 608 65 65 PRO HG2 H 2.069 0.01 2 609 65 65 PRO HG3 H 1.974 0.01 2 610 65 65 PRO C C 178.851 0.1 1 611 65 65 PRO CA C 64.726 0.1 1 612 65 65 PRO CB C 32.527 0.1 1 613 65 65 PRO CD C 48.919 0.1 1 614 65 65 PRO CG C 27.844 0.1 1 615 66 66 ALA H H 7.318 0.01 1 616 66 66 ALA HA H 4.065 0.01 1 617 66 66 ALA HB H 1.502 0.01 1 618 66 66 ALA C C 177.566 0.1 1 619 66 66 ALA CA C 54.188 0.1 1 620 66 66 ALA CB C 19.648 0.1 1 621 66 66 ALA N N 119.834 0.1 1 622 67 67 GLU H H 8.191 0.01 1 623 67 67 GLU HA H 3.864 0.01 1 624 67 67 GLU HG2 H 2.213 0.01 2 625 67 67 GLU HG3 H 2.043 0.01 2 626 67 67 GLU CA C 59.457 0.1 1 627 67 67 GLU CG C 37.211 0.1 1 628 67 67 GLU N N 121.485 0.1 1 629 68 68 ILE H H 8.002 0.01 1 630 68 68 ILE HA H 3.727 0.01 1 631 68 68 ILE HB H 1.790 0.01 1 632 68 68 ILE HD1 H 0.742 0.01 1 633 68 68 ILE HG12 H 1.517 0.01 9 634 68 68 ILE HG13 H 1.161 0.01 9 635 68 68 ILE HG2 H 0.892 0.01 4 636 68 68 ILE C C 177.274 0.1 1 637 68 68 ILE CA C 64.140 0.1 1 638 68 68 ILE CB C 38.382 0.1 1 639 68 68 ILE CD1 C 13.208 0.1 1 640 68 68 ILE CG1 C 29.015 0.1 1 641 68 68 ILE CG2 C 16.721 0.1 1 642 68 68 ILE N N 119.283 0.1 1 643 69 69 ALA H H 7.119 0.01 1 644 69 69 ALA HA H 4.295 0.01 1 645 69 69 ALA HB H 1.453 0.01 1 646 69 69 ALA C C 177.366 0.1 1 647 69 69 ALA CA C 52.432 0.1 1 648 69 69 ALA CB C 21.404 0.1 1 649 69 69 ALA N N 119.834 0.1 1 650 70 70 GLY H H 7.545 0.01 1 651 70 70 GLY HA2 H 4.246 0.01 2 652 70 70 GLY HA3 H 3.671 0.01 2 653 70 70 GLY C C 174.420 0.1 1 654 70 70 GLY CA C 44.821 0.1 1 655 70 70 GLY N N 103.868 0.1 1 656 71 71 LEU H H 7.728 0.01 1 657 71 71 LEU HA H 3.752 0.01 1 658 71 71 LEU HB2 H 1.276 0.01 2 659 71 71 LEU HB3 H 0.772 0.01 2 660 71 71 LEU HD1 H 0.577 0.01 4 661 71 71 LEU HG H -0.297 0.01 1 662 71 71 LEU C C 174.522 0.1 1 663 71 71 LEU CA C 54.774 0.1 1 664 71 71 LEU CB C 44.236 0.1 1 665 71 71 LEU CD1 C 24.331 0.1 2 666 71 71 LEU CG C 26.088 0.1 1 667 71 71 LEU N N 123.137 0.1 1 668 72 72 GLN H H 8.413 0.01 1 669 72 72 GLN HA H 4.542 0.01 1 670 72 72 GLN HB2 H 1.906 0.01 2 671 72 72 GLN HB3 H 1.792 0.01 2 672 72 72 GLN HE21 H 7.247 0.01 2 673 72 72 GLN HE22 H 6.665 0.01 2 674 72 72 GLN HG2 H 2.164 0.01 2 675 72 72 GLN C C 175.168 0.1 1 676 72 72 GLN CA C 53.603 0.1 1 677 72 72 GLN CB C 31.942 0.1 1 678 72 72 GLN CD C 180.213 0.1 1 679 72 72 GLN N N 123.688 0.1 1 680 72 72 GLN NE2 N 110.475 0.1 1 681 73 73 ILE H H 8.363 0.01 1 682 73 73 ILE HA H 3.237 0.01 1 683 73 73 ILE HB H 1.553 0.01 1 684 73 73 ILE HD1 H 0.956 0.01 1 685 73 73 ILE HG12 H 1.400 0.01 9 686 73 73 ILE HG13 H 0.839 0.01 9 687 73 73 ILE HG2 H 0.784 0.01 4 688 73 73 ILE C C 177.114 0.1 1 689 73 73 ILE CA C 63.555 0.1 1 690 73 73 ILE CB C 37.796 0.1 1 691 73 73 ILE CD1 C 13.794 0.1 1 692 73 73 ILE CG1 C 28.429 0.1 1 693 73 73 ILE CG2 C 17.892 0.1 1 694 73 73 ILE N N 119.707 0.1 1 695 74 74 GLY H H 8.900 0.01 1 696 74 74 GLY HA2 H 3.840 0.01 2 697 74 74 GLY HA3 H 2.557 0.01 2 698 74 74 GLY CA C 44.821 0.1 1 699 74 74 GLY N N 116.531 0.1 1 700 75 75 ASP H H 7.599 0.01 1 701 75 75 ASP HA H 4.431 0.01 1 702 75 75 ASP HB2 H 2.428 0.01 2 703 75 75 ASP HB3 H 1.998 0.01 2 704 75 75 ASP C C 174.696 0.1 1 705 75 75 ASP CA C 55.944 0.1 1 706 75 75 ASP CB C 40.723 0.1 1 707 76 76 LYS C C 176.712 0.1 1 708 77 77 ILE H H 8.664 0.01 1 709 77 77 ILE HA H 3.840 0.01 1 710 77 77 ILE HB H 1.510 0.01 1 711 77 77 ILE HD1 H 0.666 0.01 1 712 77 77 ILE HG2 H 0.668 0.01 4 713 77 77 ILE C C 174.202 0.1 1 714 77 77 ILE CA C 62.384 0.1 1 715 77 77 ILE CB C 37.796 0.1 1 716 77 77 ILE CD1 C 13.794 0.1 1 717 77 77 ILE CG2 C 19.062 0.1 1 718 77 77 ILE N N 125.890 0.1 1 719 78 78 MET H H 9.069 0.01 1 720 78 78 MET HA H 4.434 0.01 1 721 78 78 MET HB2 H 2.113 0.01 2 722 78 78 MET HB3 H 1.642 0.01 2 723 78 78 MET HE H 1.945 0.01 1 724 78 78 MET HG2 H 2.338 0.01 2 725 78 78 MET C C 177.855 0.1 1 726 78 78 MET CA C 55.359 0.1 1 727 78 78 MET CB C 32.527 0.1 1 728 78 78 MET CE C 19.062 0.1 1 729 78 78 MET CG C 31.356 0.1 1 730 78 78 MET N N 125.339 0.1 1 731 79 79 GLN H H 7.604 0.01 1 732 79 79 GLN HA H 5.220 0.01 1 733 79 79 GLN HB2 H 1.821 0.01 2 734 79 79 GLN HB3 H 1.734 0.01 2 735 79 79 GLN HE21 H 7.572 0.01 2 736 79 79 GLN HE22 H 6.673 0.01 2 737 79 79 GLN HG2 H 2.075 0.01 2 738 79 79 GLN HG3 H 2.005 0.01 2 739 79 79 GLN C C 174.616 0.1 1 740 79 79 GLN CA C 54.774 0.1 1 741 79 79 GLN CB C 34.869 0.1 1 742 79 79 GLN CD C 179.081 0.1 1 743 79 79 GLN CG C 34.284 0.1 1 744 79 79 GLN N N 116.531 0.1 1 745 79 79 GLN NE2 N 111.576 0.1 1 746 80 80 VAL H H 8.469 0.01 1 747 80 80 VAL HA H 4.593 0.01 1 748 80 80 VAL HB H 1.942 0.01 1 749 80 80 VAL HG1 H 0.847 0.01 4 750 80 80 VAL HG2 H 0.844 0.01 4 751 80 80 VAL C C 174.610 0.1 1 752 80 80 VAL CB C 34.869 0.1 1 753 80 80 VAL CG1 C 21.990 0.1 2 754 80 80 VAL CG2 C 20.819 0.1 2 755 80 80 VAL N N 120.935 0.1 1 756 81 81 ASN H H 9.678 0.01 1 757 81 81 ASN HA H 4.461 0.01 1 758 81 81 ASN HB2 H 3.259 0.01 2 759 81 81 ASN HB3 H 3.029 0.01 2 760 81 81 ASN HD21 H 7.437 0.01 2 761 81 81 ASN HD22 H 6.783 0.01 2 762 81 81 ASN C C 174.579 0.1 1 763 81 81 ASN CA C 54.188 0.1 1 764 81 81 ASN CB C 36.625 0.1 1 765 81 81 ASN CG C 177.702 0.1 1 766 81 81 ASN N N 127.542 0.1 1 767 81 81 ASN ND2 N 111.025 0.1 1 768 82 82 GLY H H 8.387 0.01 1 769 82 82 GLY HA2 H 3.949 0.01 2 770 82 82 GLY HA3 H 3.401 0.01 2 771 82 82 GLY C C 173.364 0.1 1 772 82 82 GLY CA C 45.407 0.1 1 773 82 82 GLY N N 102.216 0.1 1 774 83 83 TRP H H 8.355 0.01 1 775 83 83 TRP HB2 H 3.250 0.01 2 776 83 83 TRP HB3 H 3.192 0.01 2 777 83 83 TRP HD1 H 7.330 0.01 1 778 83 83 TRP HE1 H 10.102 0.01 4 779 83 83 TRP HH2 H 7.077 0.01 1 780 83 83 TRP HZ2 H 7.414 0.01 4 781 83 83 TRP C C 175.886 0.1 1 782 83 83 TRP CB C 29.600 0.1 1 783 83 83 TRP CD1 C 128.585 0.1 4 784 83 83 TRP CH2 C 124.288 0.1 1 785 83 83 TRP CZ2 C 114.133 0.1 4 786 83 83 TRP N N 123.137 0.1 1 787 83 83 TRP NE1 N 129.744 0.1 1 788 84 84 ASP H H 8.553 0.01 1 789 84 84 ASP HA H 4.440 0.01 1 790 84 84 ASP HB2 H 2.667 0.01 2 791 84 84 ASP HB3 H 2.608 0.01 2 792 84 84 ASP C C 176.481 0.1 1 793 84 84 ASP CB C 41.894 0.1 1 794 84 84 ASP N N 125.890 0.1 1 795 85 85 MET H H 8.027 0.01 1 796 85 85 MET HB2 H 2.545 0.01 2 797 85 85 MET HB3 H 2.298 0.01 2 798 85 85 MET C C 176.682 0.1 1 799 85 85 MET CB C 32.527 0.1 1 800 85 85 MET N N 123.688 0.1 1 801 86 86 THR H H 8.487 0.01 1 802 86 86 THR HA H 4.173 0.01 1 803 86 86 THR HB H 4.147 0.01 1 804 86 86 THR HG2 H 1.326 0.01 1 805 86 86 THR C C 175.302 0.1 1 806 86 86 THR CA C 64.726 0.1 1 807 86 86 THR CB C 69.409 0.1 1 808 86 86 THR CG2 C 21.990 0.1 1 809 86 86 THR N N 115.980 0.1 1 810 87 87 MET H H 8.493 0.01 1 811 87 87 MET HA H 4.565 0.01 1 812 87 87 MET HB2 H 2.512 0.01 2 813 87 87 MET HB3 H 2.402 0.01 2 814 87 87 MET C C 174.554 0.1 1 815 87 87 MET CB C 32.527 0.1 1 816 87 87 MET N N 123.137 0.1 1 817 88 88 VAL H H 7.944 0.01 1 818 88 88 VAL HA H 4.853 0.01 1 819 88 88 VAL HB H 2.344 0.01 1 820 88 88 VAL HG1 H 0.899 0.01 4 821 88 88 VAL HG2 H 0.870 0.01 4 822 88 88 VAL C C 176.774 0.1 1 823 88 88 VAL CA C 58.872 0.1 1 824 88 88 VAL CB C 34.869 0.1 1 825 88 88 VAL CG1 C 22.575 0.1 2 826 88 88 VAL CG2 C 19.062 0.1 2 827 88 88 VAL N N 113.778 0.1 1 828 89 89 THR H H 8.465 0.01 1 829 89 89 THR HA H 4.375 0.01 1 830 89 89 THR HB H 4.648 0.01 1 831 89 89 THR HG2 H 1.207 0.01 1 832 89 89 THR C C 174.934 0.1 1 833 89 89 THR CA C 61.213 0.1 1 834 89 89 THR CG2 C 21.990 0.1 1 835 89 89 THR N N 112.677 0.1 1 836 90 90 HIS H H 9.955 0.01 1 837 90 90 HIS HA H 3.853 0.01 1 838 90 90 HIS HB2 H 3.515 0.01 2 839 90 90 HIS HB3 H 3.268 0.01 2 840 90 90 HIS HD2 H 6.840 0.01 4 841 90 90 HIS HE1 H 7.700 0.01 4 842 90 90 HIS C C 177.427 0.1 1 843 90 90 HIS CA C 61.799 0.1 1 844 90 90 HIS CB C 29.015 0.1 1 845 90 90 HIS CD2 C 124.288 0.1 1 846 90 90 HIS CE1 C 137.178 0.1 1 847 90 90 HIS N N 123.137 0.1 1 848 91 91 ASP H H 9.139 0.01 1 849 91 91 ASP HA H 4.285 0.01 1 850 91 91 ASP HB2 H 2.645 0.01 2 851 91 91 ASP HB3 H 2.403 0.01 2 852 91 91 ASP C C 178.537 0.1 1 853 91 91 ASP CA C 57.701 0.1 1 854 91 91 ASP CB C 41.894 0.1 1 855 91 91 ASP N N 115.980 0.1 1 856 92 92 GLN H H 7.776 0.01 1 857 92 92 GLN HA H 3.779 0.01 1 858 92 92 GLN HB2 H 2.346 0.01 2 859 92 92 GLN HB3 H 1.855 0.01 2 860 92 92 GLN HE21 H 7.426 0.01 2 861 92 92 GLN HE22 H 6.852 0.01 2 862 92 92 GLN C C 179.222 0.1 1 863 92 92 GLN CA C 58.872 0.1 1 864 92 92 GLN CB C 29.015 0.1 1 865 92 92 GLN CD C 180.252 0.1 1 866 92 92 GLN N N 118.182 0.1 1 867 92 92 GLN NE2 N 111.025 0.1 1 868 93 93 ALA H H 7.952 0.01 1 869 93 93 ALA HA H 3.817 0.01 1 870 93 93 ALA HB H 1.253 0.01 1 871 93 93 ALA C C 178.731 0.1 1 872 93 93 ALA CA C 55.359 0.1 1 873 93 93 ALA CB C 19.062 0.1 1 874 93 93 ALA N N 121.485 0.1 1 875 94 94 ARG H H 8.251 0.01 1 876 94 94 ARG HA H 3.551 0.01 1 877 94 94 ARG HB2 H 1.817 0.01 2 878 94 94 ARG HB3 H 1.662 0.01 2 879 94 94 ARG HD2 H 3.200 0.01 2 880 94 94 ARG HD3 H 3.125 0.01 2 881 94 94 ARG HG2 H 1.544 0.01 2 882 94 94 ARG HG3 H 1.331 0.01 2 883 94 94 ARG C C 180.080 0.1 1 884 94 94 ARG CA C 60.042 0.1 1 885 94 94 ARG CB C 29.600 0.1 1 886 94 94 ARG CD C 43.065 0.1 1 887 94 94 ARG CG C 27.258 0.1 1 888 94 94 ARG N N 117.081 0.1 1 889 95 95 LYS H H 8.383 0.01 1 890 95 95 LYS HA H 3.706 0.01 1 891 95 95 LYS HB2 H 1.739 0.01 2 892 95 95 LYS HB3 H 1.631 0.01 2 893 95 95 LYS C C 179.182 0.1 1 894 95 95 LYS CA C 59.457 0.1 1 895 95 95 LYS CB C 31.942 0.1 1 896 95 95 LYS N N 119.834 0.1 1 897 96 96 ARG H H 7.446 0.01 1 898 96 96 ARG HA H 3.849 0.01 1 899 96 96 ARG HB2 H 1.691 0.01 2 900 96 96 ARG HB3 H 1.585 0.01 2 901 96 96 ARG C C 178.600 0.1 1 902 96 96 ARG CA C 57.701 0.1 1 903 96 96 ARG CB C 29.015 0.1 1 904 96 96 ARG N N 115.980 0.1 1 905 97 97 LEU H H 7.581 0.01 1 906 97 97 LEU HA H 3.977 0.01 1 907 97 97 LEU HB2 H 1.807 0.01 2 908 97 97 LEU HB3 H 1.335 0.01 2 909 97 97 LEU HD1 H 0.908 0.01 4 910 97 97 LEU HD2 H 0.651 0.01 4 911 97 97 LEU HG H 1.740 0.01 1 912 97 97 LEU C C 176.312 0.1 1 913 97 97 LEU CA C 56.530 0.1 1 914 97 97 LEU CB C 43.065 0.1 1 915 97 97 LEU CD1 C 24.331 0.1 2 916 97 97 LEU CD2 C 26.088 0.1 2 917 97 97 LEU CG C 27.258 0.1 1 918 97 97 LEU N N 117.081 0.1 1 919 98 98 THR H H 7.186 0.01 1 920 98 98 THR HA H 4.513 0.01 1 921 98 98 THR HB H 4.462 0.01 1 922 98 98 THR HG2 H 1.032 0.01 1 923 98 98 THR C C 174.732 0.1 1 924 98 98 THR CA C 60.628 0.1 1 925 98 98 THR CB C 69.409 0.1 1 926 98 98 THR CG2 C 20.819 0.1 1 927 98 98 THR N N 103.868 0.1 1 928 99 99 LYS H H 6.971 0.01 1 929 99 99 LYS HA H 4.122 0.01 1 930 99 99 LYS HB2 H 1.744 0.01 2 931 99 99 LYS HB3 H 1.618 0.01 2 932 99 99 LYS HD2 H 1.561 0.01 2 933 99 99 LYS HD3 H 1.503 0.01 2 934 99 99 LYS HE2 H 2.809 0.01 2 935 99 99 LYS HG2 H 1.464 0.01 2 936 99 99 LYS HG3 H 1.284 0.01 2 937 99 99 LYS C C 178.349 0.1 1 938 99 99 LYS CA C 57.701 0.1 1 939 99 99 LYS CB C 31.942 0.1 1 940 99 99 LYS CD C 29.015 0.1 1 941 99 99 LYS CG C 24.917 0.1 1 942 99 99 LYS N N 124.238 0.1 1 943 100 100 ARG H H 8.655 0.01 1 944 100 100 ARG HA H 3.891 0.01 1 945 100 100 ARG HB2 H 1.825 0.01 2 946 100 100 ARG HG2 H 1.717 0.01 2 947 100 100 ARG HG3 H 1.666 0.01 2 948 100 100 ARG C C 176.059 0.1 1 949 100 100 ARG CA C 58.286 0.1 1 950 100 100 ARG CB C 30.186 0.1 1 951 100 100 ARG CG C 27.844 0.1 1 952 100 100 ARG N N 126.991 0.1 1 953 101 101 SER H H 7.574 0.01 1 954 101 101 SER HA H 4.225 0.01 1 955 101 101 SER HB2 H 4.048 0.01 2 956 101 101 SER HB3 H 3.708 0.01 2 957 101 101 SER C C 173.995 0.1 1 958 101 101 SER CA C 58.286 0.1 1 959 101 101 SER CB C 62.970 0.1 1 960 101 101 SER N N 108.823 0.1 1 961 102 102 GLU H H 7.134 0.01 1 962 102 102 GLU HA H 4.497 0.01 1 963 102 102 GLU HB2 H 1.739 0.01 2 964 102 102 GLU C C 175.130 0.1 1 965 102 102 GLU CA C 54.774 0.1 1 966 102 102 GLU CB C 30.771 0.1 1 967 102 102 GLU N N 121.485 0.1 1 968 103 103 GLU H H 8.721 0.01 1 969 103 103 GLU HA H 3.999 0.01 1 970 103 103 GLU HB2 H 2.099 0.01 2 971 103 103 GLU HB3 H 1.911 0.01 2 972 103 103 GLU HG2 H 2.274 0.01 2 973 103 103 GLU HG3 H 2.138 0.01 2 974 103 103 GLU C C 174.680 0.1 1 975 103 103 GLU CA C 57.701 0.1 1 976 103 103 GLU CB C 30.771 0.1 1 977 103 103 GLU CG C 37.211 0.1 1 978 103 103 GLU N N 123.137 0.1 1 979 104 104 VAL H H 7.565 0.01 1 980 104 104 VAL HA H 4.808 0.01 1 981 104 104 VAL HB H 1.686 0.01 1 982 104 104 VAL HG1 H 0.501 0.01 4 983 104 104 VAL HG2 H 0.470 0.01 4 984 104 104 VAL CA C 60.042 0.1 1 985 104 104 VAL CB C 34.284 0.1 1 986 104 104 VAL CG1 C 20.819 0.1 2 987 104 104 VAL CG2 C 21.404 0.1 2 988 104 104 VAL N N 117.632 0.1 1 989 105 105 VAL H H 8.718 0.01 1 990 105 105 VAL HA H 4.576 0.01 1 991 105 105 VAL HB H 1.856 0.01 1 992 105 105 VAL HG1 H 0.935 0.01 4 993 105 105 VAL HG2 H 0.891 0.01 4 994 105 105 VAL C C 173.267 0.1 1 995 105 105 VAL CB C 33.893 0.1 1 996 105 105 VAL CG1 C 21.404 0.1 2 997 105 105 VAL CG2 C 22.575 0.1 2 998 105 105 VAL N N 120.935 0.1 1 999 106 106 ARG H H 8.822 0.01 1 1000 106 106 ARG HB2 H 1.833 0.01 2 1001 106 106 ARG HB3 H 1.730 0.01 2 1002 106 106 ARG C C 175.362 0.1 1 1003 106 106 ARG CB C 29.600 0.1 1 1004 106 106 ARG N N 126.440 0.1 1 1005 107 107 LEU H H 9.415 0.01 1 1006 107 107 LEU HA H 5.231 0.01 1 1007 107 107 LEU HB2 H 1.696 0.01 2 1008 107 107 LEU HB3 H 1.209 0.01 2 1009 107 107 LEU HD1 H 0.733 0.01 2 1010 107 107 LEU HD2 H 0.553 0.01 2 1011 107 107 LEU HG H 1.592 0.01 1 1012 107 107 LEU C C 176.417 0.1 1 1013 107 107 LEU CA C 53.603 0.1 1 1014 107 107 LEU CB C 44.821 0.1 1 1015 107 107 LEU CD1 C 26.088 0.1 1 1016 107 107 LEU CD2 C 26.673 0.1 1 1017 107 107 LEU CG C 27.258 0.1 1 1018 107 107 LEU N N 125.890 0.1 1 1019 108 108 LEU H H 7.893 0.01 1 1020 108 108 LEU HA H 5.015 0.01 1 1021 108 108 LEU HB2 H 1.441 0.01 2 1022 108 108 LEU HB3 H 1.325 0.01 2 1023 108 108 LEU HG H 0.687 0.01 1 1024 108 108 LEU C C 176.255 0.1 1 1025 108 108 LEU CA C 54.188 0.1 1 1026 108 108 LEU CB C 44.236 0.1 1 1027 108 108 LEU CG C 24.331 0.1 1 1028 108 108 LEU N N 123.688 0.1 1 1029 109 109 VAL H H 9.054 0.01 1 1030 109 109 VAL HA H 5.591 0.01 1 1031 109 109 VAL HB H 1.860 0.01 1 1032 109 109 VAL HG1 H 0.581 0.01 4 1033 109 109 VAL HG2 H 0.546 0.01 4 1034 109 109 VAL C C 174.634 0.1 1 1035 109 109 VAL CA C 57.701 0.1 1 1036 109 109 VAL CB C 35.454 0.1 1 1037 109 109 VAL CG1 C 21.404 0.1 2 1038 109 109 VAL CG2 C 18.477 0.1 2 1039 109 109 VAL N N 119.283 0.1 1 1040 110 110 THR H H 8.902 0.01 1 1041 110 110 THR HA H 5.112 0.01 1 1042 110 110 THR HB H 3.931 0.01 1 1043 110 110 THR HG2 H 1.056 0.01 1 1044 110 110 THR C C 172.960 0.1 1 1045 110 110 THR CA C 60.628 0.1 1 1046 110 110 THR CB C 71.166 0.1 1 1047 110 110 THR CG2 C 21.990 0.1 1 1048 110 110 THR N N 113.778 0.1 1 1049 111 111 ARG H H 8.696 0.01 1 1050 111 111 ARG HA H 4.763 0.01 1 1051 111 111 ARG HB2 H 1.847 0.01 2 1052 111 111 ARG HB3 H 1.518 0.01 2 1053 111 111 ARG C C 175.234 0.1 1 1054 111 111 ARG CB C 33.113 0.1 1 1055 111 111 ARG N N 125.890 0.1 1 1056 112 112 GLN H H 8.802 0.01 1 1057 112 112 GLN HA H 4.437 0.01 1 1058 112 112 GLN HB2 H 2.051 0.01 2 1059 112 112 GLN HB3 H 1.968 0.01 2 1060 112 112 GLN HE21 H 7.571 0.01 2 1061 112 112 GLN HE22 H 6.830 0.01 2 1062 112 112 GLN HG2 H 2.413 0.01 2 1063 112 112 GLN HG3 H 2.342 0.01 2 1064 112 112 GLN C C 176.221 0.1 1 1065 112 112 GLN CA C 56.530 0.1 1 1066 112 112 GLN CB C 29.600 0.1 1 1067 112 112 GLN CD C 180.005 0.1 1 1068 112 112 GLN CG C 33.698 0.1 1 1069 112 112 GLN N N 123.688 0.1 1 1070 112 112 GLN NE2 N 111.576 0.1 1 1071 113 113 SER H H 8.448 0.01 1 1072 113 113 SER HA H 4.374 0.01 1 1073 113 113 SER HB2 H 3.754 0.01 2 1074 113 113 SER C C 174.387 0.1 1 1075 113 113 SER CA C 58.286 0.1 1 1076 113 113 SER CB C 63.555 0.1 1 1077 113 113 SER N N 116.531 0.1 1 1078 114 114 LEU H H 8.177 0.01 1 1079 114 114 LEU HA H 4.337 0.01 1 1080 114 114 LEU HB2 H 1.550 0.01 2 1081 114 114 LEU C C 177.212 0.1 1 1082 114 114 LEU CA C 55.359 0.1 1 1083 114 114 LEU CB C 42.480 0.1 1 1084 114 114 LEU N N 124.238 0.1 1 1085 115 115 GLN H H 8.260 0.01 1 1086 115 115 GLN HB2 H 2.021 0.01 2 1087 115 115 GLN HB3 H 1.890 0.01 2 1088 115 115 GLN C C 175.954 0.1 1 1089 115 115 GLN CB C 29.015 0.1 1 1090 115 115 GLN N N 120.935 0.1 1 1091 116 116 LYS H H 8.200 0.01 1 1092 116 116 LYS HA H 4.198 0.01 1 1093 116 116 LYS HB2 H 1.750 0.01 2 1094 116 116 LYS HB3 H 1.670 0.01 2 1095 116 116 LYS C C 176.221 0.1 1 1096 116 116 LYS CA C 56.530 0.1 1 1097 116 116 LYS CB C 33.113 0.1 1 1098 116 116 LYS N N 122.587 0.1 1 1099 117 117 ALA H H 8.180 0.01 1 1100 117 117 ALA HA H 4.253 0.01 1 1101 117 117 ALA HB H 1.309 0.01 1 1102 117 117 ALA CA C 52.432 0.1 1 1103 117 117 ALA CB C 19.062 0.1 1 1104 118 118 VAL H H 7.998 0.01 1 1105 118 118 VAL HA H 3.986 0.01 1 1106 118 118 VAL HB H 1.992 0.01 1 1107 118 118 VAL C C 176.311 0.1 1 1108 118 118 VAL CA C 62.384 0.1 1 1109 118 118 VAL CB C 32.527 0.1 1 1110 118 118 VAL N N 119.283 0.1 1 1111 119 119 GLN H H 8.303 0.01 1 1112 119 119 GLN C C 176.006 0.1 1 1113 119 119 GLN N N 123.688 0.1 1 1114 120 120 GLN H H 8.364 0.01 1 1115 120 120 GLN HA H 4.250 0.01 1 1116 120 120 GLN HB2 H 2.035 0.01 2 1117 120 120 GLN HB3 H 1.938 0.01 2 1118 120 120 GLN C C 176.041 0.1 1 1119 120 120 GLN N N 121.485 0.1 1 1120 122 122 MET H H 8.271 0.01 1 1121 122 122 MET HA H 4.450 0.01 1 1122 122 122 MET C C 175.890 0.1 1 1123 122 122 MET N N 122.036 0.1 1 1124 123 123 LEU H H 8.079 0.01 1 1125 123 123 LEU C C 176.284 0.1 1 1126 123 123 LEU N N 123.137 0.1 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 52 '52,52' '84,84,84,85,85,85' '121,121,121,122,122,122' '145,145,145' '157,158' '175,175,175,176,176,176' '244,244,244,245,245,245' '258,258,258' '270,270,270' '310,310,310' '341,341,341' '519,519,519' '540,540,540' '565,565,565,566,566,566' '635,635,635' '660,660,660' '687,687,687' '712,712,712' '749,749,749,750,750,750' '778,780' '783,785' '820,820,820,821,821,821' '840,841' '909,909,909,910,910,910' '982,982,982,983,983,983' '992,992,992,993,993,993' '1032,1032,1032,1033,1033,1033' stop_ save_