data_17255 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; GIP/Glutaminase L peptide complex ; _BMRB_accession_number 17255 _BMRB_flat_file_name bmr17255.str _Entry_type new _Submission_date 2010-10-13 _Accession_date 2010-10-13 _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 Zoetewey David L. . 2 Ovee Mohiuddin . . 3 Banerjee Monimoy . . 4 Bhaskaran Rajagopalan . . 5 Mohanty Smita . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 766 "13C chemical shifts" 388 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-28 update BMRB 'update entry citation' 2011-03-24 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17254 'GIP apo' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Promiscuous binding at the crossroads of numerous cancer pathways: insight from the binding of glutaminase interacting protein with glutaminase L.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21417405 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zoetewey David L. . 2 Ovee Mohiuddin . . 3 Banerjee Monimoy . . 4 Bhaskaran Rajagopalan . . 5 Mohanty Smita . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 50 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3528 _Page_last 3539 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GIP/Glutaminase L peptide complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Glutaminase Interacting Protein 3' $Glutaminase_Interacting_Protein_3 'Glutaminase L peptide' $Glutaminase_L_peptide 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_Glutaminase_Interacting_Protein_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Glutaminase_Interacting_Protein_3 _Molecular_mass 13751.796 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MSYIPGQPVTAVVQRVEIHK LRQGENLILGFSIGGGIDQD PSQNPFSEDKTDKGIYVTRV SEGGPAEIAGLQIGDKIMQV NGWDMTMVTHDQARKRLTKR SEEVVRLLVTRQSLQKAVQQ SMLS ; loop_ _Residue_seq_code _Residue_label 1 MET 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 16285 TIP-1 99.19 124 100.00 100.00 1.19e-82 BMRB 17254 Glutaminase_Interacting_Protein_3 100.00 124 100.00 100.00 1.11e-83 PDB 2KG2 "Solution Structure Of A Pdz Protein" 99.19 124 100.00 100.00 1.19e-82 PDB 2L4S "Promiscuous Binding At The Crossroads Of Numerous Cancer Pathways: Insight From The Binding Of Gip With Glutaminase L" 100.00 124 100.00 100.00 1.11e-83 PDB 2L4T "GipGLUTAMINASE L PEPTIDE COMPLEX" 100.00 124 100.00 100.00 1.11e-83 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 2.76e-74 PDB 3DIW "C-terminal Beta-catenin Bound Tip-1 Structure" 100.00 124 99.19 99.19 5.53e-83 PDB 3DJ1 "Crystal Structure Of Tip-1 Wild Type" 100.00 124 99.19 99.19 5.53e-83 PDB 3DJ3 "Crystal Structure Of C-Terminal Truncated Tip-1 (6-113)" 90.32 113 99.11 99.11 1.92e-74 PDB 3GJ9 "Crystal Structure Of Tip-1 In Complex With C-Terminal Of Kir2.3" 100.00 124 100.00 100.00 1.11e-83 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 4.63e-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 1.02e-66 PDB 4NNL "Tax-interacting Protein-1 (tip-1) Pdz Domain Bound To F-ical36 (ansrfptsii) Peptide" 83.06 103 100.00 100.00 1.47e-67 PDB 4NNM "Tax-interacting Protein-1 (tip-1) Pdz Domain Bound To Y-ical36 (yptsii) Peptide" 90.32 112 100.00 100.00 9.56e-74 DBJ BAB23703 "unnamed protein product [Mus musculus]" 100.00 124 99.19 99.19 5.53e-83 DBJ BAE29879 "unnamed protein product [Mus musculus]" 100.00 124 99.19 99.19 5.53e-83 DBJ BAE40411 "unnamed protein product [Mus musculus]" 100.00 124 99.19 99.19 5.53e-83 DBJ BAE41827 "unnamed protein product [Mus musculus]" 100.00 124 99.19 99.19 5.53e-83 DBJ BAE89417 "unnamed protein product [Macaca fascicularis]" 100.00 124 100.00 100.00 1.11e-83 GB AAB84248 "Tax interaction protein 1 [Homo sapiens]" 100.00 124 100.00 100.00 1.11e-83 GB AAF43104 "TIP1 [Homo sapiens]" 93.55 116 100.00 100.00 1.09e-76 GB AAG44368 "glutaminase-interacting protein 3 [Homo sapiens]" 100.00 124 100.00 100.00 1.11e-83 GB AAH08166 "Tax1 (human T-cell leukemia virus type I) binding protein 3 [Mus musculus]" 100.00 124 99.19 99.19 5.53e-83 GB AAH23980 "Tax1 (human T-cell leukemia virus type I) binding protein 3 [Homo sapiens]" 100.00 124 100.00 100.00 1.11e-83 REF NP_001029646 "tax1-binding protein 3 [Bos taurus]" 100.00 124 99.19 100.00 2.03e-83 REF NP_001244463 "tax1-binding protein 3 [Macaca mulatta]" 100.00 124 100.00 100.00 1.11e-83 REF NP_001272005 "Tax1 (human T-cell leukemia virus type I) binding protein 3 [Macaca fascicularis]" 100.00 124 100.00 100.00 1.11e-83 REF NP_055419 "tax1-binding protein 3 isoform 1 [Homo sapiens]" 100.00 124 100.00 100.00 1.11e-83 REF NP_083840 "tax1-binding protein 3 [Mus musculus]" 100.00 124 99.19 99.19 5.53e-83 SP O14907 "RecName: Full=Tax1-binding protein 3; AltName: Full=Glutaminase-interacting protein 3; AltName: Full=Tax interaction protein 1;" 100.00 124 100.00 100.00 1.11e-83 SP Q9DBG9 "RecName: Full=Tax1-binding protein 3; AltName: Full=Tax interaction protein 1; Short=TIP-1" 100.00 124 99.19 99.19 5.53e-83 TPG DAA18859 "TPA: Tax1 binding protein 3 [Bos taurus]" 100.00 124 99.19 100.00 2.03e-83 stop_ save_ save_Glutaminase_L_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Glutaminase_L_peptide _Molecular_mass 950.092 _Mol_thiol_state 'not present' _Details . _Residue_count 8 _Mol_residue_sequence KENLESMV loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 161 LYS 2 162 GLU 3 163 ASN 4 164 LEU 5 165 GLU 6 166 SER 7 167 MET 8 168 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Glutaminase_Interacting_Protein_3 Human 9606 Eukaryota Metazoa Homo sapiens $Glutaminase_L_peptide 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 _Variant _Vector_name $Glutaminase_Interacting_Protein_3 'recombinant technology' . . . BL21(DE3) pLysS pET-3c/GIP $Glutaminase_L_peptide 'chemical synthesis' . . . . . . 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 $Glutaminase_Interacting_Protein_3 0.5-1 mM '[U-99% 13C; U-99% 15N]' $Glutaminase_L_peptide 1-3 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.1 '% w/v' 'natural abundance' EDTA 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Aria _Saveframe_category software _Name Aria _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Dr. Michael Nilges, Institut Pasteur' ; Unite de Bioinformatique Structurale, Institut Pasteur, 25-28 rue du Dr Roux, 75015 Paris, France ; nilges@pasteur.fr stop_ loop_ _Task 'Automated NOE assignment' 'NMR structure calculation' stop_ _Details 'ARIA 1.1 is using CNS 1.1. M. Nilges and S.I. O'Donoghue. Ambiguous NOEs and automated NOE assignment. Prog.NMR spectr. 32:107-139, 1998.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_FILTERED_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C FILTERED NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_FILTERED_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N FILTERED NOESY' _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 temperature 273 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 50 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 water H 1 protons ppm 4.73 internal direct . . . 1.0 water C 13 protons ppm 4.73 internal indirect . . . 0.251449530 water N 15 protons ppm 4.73 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details 'Derived from the file: /home/ovee/ovee/aria/062810/peaks_run/run1/data/N15/N15.ppm' loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-13C FILTERED NOESY' '3D 1H-15N FILTERED NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Glutaminase Interacting Protein 3' _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 1 MET HE H 1.969 0.020 1 2 1 1 MET CE C 24.605 0.107 1 3 2 2 SER H H 8.157 0.009 1 4 2 2 SER HA H 4.341 0.007 1 5 2 2 SER HB2 H 3.697 0.002 2 6 2 2 SER HB3 H 3.697 0.002 2 7 2 2 SER CA C 58.313 0.083 1 8 2 2 SER CB C 64.004 0.117 1 9 2 2 SER N N 121.525 0.055 1 10 3 3 TYR H H 8.112 0.009 1 11 3 3 TYR HA H 4.546 0.008 1 12 3 3 TYR HB2 H 2.942 0.009 2 13 3 3 TYR HB3 H 2.820 0.022 2 14 3 3 TYR HD1 H 6.992 0.008 3 15 3 3 TYR HD2 H 6.992 0.008 3 16 3 3 TYR CA C 57.993 0.173 1 17 3 3 TYR CB C 39.021 0.177 1 18 3 3 TYR N N 122.397 0.057 1 19 4 4 ILE H H 8.009 0.006 1 20 4 4 ILE HA H 4.258 0.005 1 21 4 4 ILE HB H 1.608 0.006 1 22 4 4 ILE HG12 H 1.349 0.012 2 23 4 4 ILE HG13 H 0.973 0.008 2 24 4 4 ILE HG2 H 0.765 0.003 1 25 4 4 ILE HD1 H 0.726 0.010 1 26 4 4 ILE CA C 57.781 0.123 1 27 4 4 ILE CB C 39.215 0.089 1 28 4 4 ILE CG1 C 26.832 0.070 1 29 4 4 ILE CG2 C 16.826 0.101 1 30 4 4 ILE CD1 C 12.858 0.246 1 31 4 4 ILE N N 127.694 0.061 1 32 5 5 PRO HA H 4.164 0.004 1 33 5 5 PRO HB2 H 2.235 0.010 2 34 5 5 PRO HB3 H 1.842 0.010 2 35 5 5 PRO HG2 H 1.956 0.012 2 36 5 5 PRO HG3 H 1.888 0.007 2 37 5 5 PRO HD2 H 3.588 0.013 2 38 5 5 PRO HD3 H 3.558 0.010 2 39 5 5 PRO CA C 63.449 0.052 1 40 5 5 PRO CB C 31.983 0.210 1 41 5 5 PRO CG C 27.372 0.141 1 42 5 5 PRO CD C 50.786 0.203 1 43 6 6 GLY H H 8.416 0.008 1 44 6 6 GLY HA2 H 3.773 0.009 1 45 6 6 GLY HA3 H 3.938 0.010 2 46 6 6 GLY CA C 45.191 0.163 1 47 6 6 GLY N N 110.047 0.049 1 48 7 7 GLN H H 7.972 0.008 1 49 7 7 GLN HA H 4.564 0.011 1 50 7 7 GLN HB2 H 2.016 0.008 2 51 7 7 GLN HB3 H 1.884 0.017 2 52 7 7 GLN HG2 H 2.260 0.012 2 53 7 7 GLN HG3 H 2.260 0.012 2 54 7 7 GLN HE21 H 7.503 0.004 2 55 7 7 GLN HE22 H 6.815 0.004 2 56 7 7 GLN CA C 53.541 0.033 1 57 7 7 GLN CB C 29.191 0.217 1 58 7 7 GLN CG C 33.609 0.157 1 59 7 7 GLN N N 120.547 0.055 1 60 7 7 GLN NE2 N 112.516 0.080 1 61 8 8 PRO HA H 4.406 0.006 1 62 8 8 PRO HB2 H 2.210 0.008 2 63 8 8 PRO HB3 H 1.822 0.002 2 64 8 8 PRO HG2 H 1.931 0.005 2 65 8 8 PRO HG3 H 1.959 0.005 2 66 8 8 PRO HD2 H 3.728 0.005 2 67 8 8 PRO HD3 H 3.570 0.006 2 68 8 8 PRO CA C 63.097 0.113 1 69 8 8 PRO CB C 32.022 0.161 1 70 8 8 PRO CG C 27.340 0.064 1 71 8 8 PRO CD C 50.506 0.198 1 72 9 9 VAL H H 8.292 0.009 1 73 9 9 VAL HA H 4.167 0.009 1 74 9 9 VAL HB H 1.995 0.010 1 75 9 9 VAL HG1 H 0.874 0.009 1 76 9 9 VAL HG2 H 0.846 0.005 1 77 9 9 VAL CA C 62.222 0.179 1 78 9 9 VAL CB C 32.996 0.207 1 79 9 9 VAL CG1 C 20.970 0.228 2 80 9 9 VAL CG2 C 18.866 0.178 2 81 9 9 VAL N N 120.591 0.063 1 82 10 10 THR H H 8.240 0.008 1 83 10 10 THR HA H 4.310 0.006 1 84 10 10 THR HB H 4.144 0.007 1 85 10 10 THR HG2 H 1.108 0.005 1 86 10 10 THR CA C 61.631 0.170 1 87 10 10 THR CB C 70.009 0.142 1 88 10 10 THR CG2 C 21.537 0.078 1 89 10 10 THR N N 117.745 0.066 1 90 11 11 ALA H H 8.052 0.010 1 91 11 11 ALA HA H 4.528 0.012 1 92 11 11 ALA HB H 1.242 0.008 1 93 11 11 ALA CA C 51.899 0.173 1 94 11 11 ALA CB C 19.927 0.161 1 95 11 11 ALA N N 126.513 0.056 1 96 12 12 VAL H H 8.498 0.007 1 97 12 12 VAL HA H 4.203 0.006 1 98 12 12 VAL HB H 1.968 0.004 1 99 12 12 VAL HG1 H 0.832 0.004 1 100 12 12 VAL HG2 H 0.825 0.006 1 101 12 12 VAL CA C 61.544 0.075 1 102 12 12 VAL CB C 33.505 0.265 1 103 12 12 VAL CG1 C 20.661 0.101 2 104 12 12 VAL CG2 C 21.208 0.186 2 105 12 12 VAL N N 120.320 0.053 1 106 13 13 VAL H H 8.091 0.005 1 107 13 13 VAL HA H 4.846 0.015 1 108 13 13 VAL HB H 1.802 0.008 1 109 13 13 VAL HG1 H 0.742 0.008 1 110 13 13 VAL HG2 H 0.803 0.015 1 111 13 13 VAL CA C 60.976 0.081 1 112 13 13 VAL CB C 33.285 0.263 1 113 13 13 VAL CG1 C 21.440 0.216 2 114 13 13 VAL CG2 C 20.847 0.252 2 115 13 13 VAL N N 123.775 0.071 1 116 14 14 GLN H H 9.018 0.008 1 117 14 14 GLN HA H 4.587 0.011 1 118 14 14 GLN HB2 H 1.556 0.012 2 119 14 14 GLN HB3 H 1.764 0.012 2 120 14 14 GLN HG2 H 2.043 0.011 2 121 14 14 GLN HG3 H 1.990 0.009 2 122 14 14 GLN HE21 H 7.109 0.001 2 123 14 14 GLN HE22 H 6.723 0.018 2 124 14 14 GLN CA C 53.958 0.103 1 125 14 14 GLN CB C 31.895 0.314 1 126 14 14 GLN CG C 32.911 0.032 1 127 14 14 GLN N N 124.782 0.054 1 128 14 14 GLN NE2 N 111.111 0.029 1 129 15 15 ARG H H 8.569 0.009 1 130 15 15 ARG HA H 5.057 0.012 1 131 15 15 ARG HB2 H 1.715 0.008 2 132 15 15 ARG HB3 H 1.584 0.009 2 133 15 15 ARG HG2 H 1.474 0.005 2 134 15 15 ARG HG3 H 1.390 0.008 2 135 15 15 ARG HD2 H 3.062 0.006 2 136 15 15 ARG HD3 H 3.062 0.006 2 137 15 15 ARG CA C 55.234 0.060 1 138 15 15 ARG CB C 31.427 0.082 1 139 15 15 ARG CG C 27.650 0.217 1 140 15 15 ARG CD C 43.281 0.185 1 141 15 15 ARG N N 123.905 0.102 1 142 16 16 VAL H H 8.669 0.007 1 143 16 16 VAL HA H 4.286 0.009 1 144 16 16 VAL HB H 1.632 0.009 1 145 16 16 VAL HG1 H 0.578 0.012 1 146 16 16 VAL HG2 H 0.624 0.010 1 147 16 16 VAL CA C 61.203 0.140 1 148 16 16 VAL CB C 35.308 0.157 1 149 16 16 VAL CG1 C 20.648 0.243 2 150 16 16 VAL CG2 C 21.480 0.244 2 151 16 16 VAL N N 124.788 0.053 1 152 17 17 GLU H H 9.037 0.009 1 153 17 17 GLU HA H 5.059 0.009 1 154 17 17 GLU HB2 H 1.868 0.008 2 155 17 17 GLU HB3 H 1.868 0.008 2 156 17 17 GLU HG2 H 1.881 0.009 2 157 17 17 GLU HG3 H 1.755 0.005 2 158 17 17 GLU CA C 55.121 0.103 1 159 17 17 GLU CB C 31.717 0.130 1 160 17 17 GLU CG C 37.584 0.056 1 161 17 17 GLU N N 129.823 0.066 1 162 18 18 ILE H H 8.919 0.007 1 163 18 18 ILE HA H 4.252 0.011 1 164 18 18 ILE HB H 1.539 0.004 1 165 18 18 ILE HG12 H 1.447 0.011 1 166 18 18 ILE HG13 H 1.447 0.011 1 167 18 18 ILE HG2 H 0.751 0.010 1 168 18 18 ILE HD1 H 0.705 0.003 1 169 18 18 ILE CA C 60.507 0.218 1 170 18 18 ILE CB C 40.565 0.066 1 171 18 18 ILE CG1 C 27.611 0.158 1 172 18 18 ILE CG2 C 19.662 0.163 1 173 18 18 ILE CD1 C 15.163 0.246 1 174 18 18 ILE N N 123.907 0.079 1 175 19 19 HIS H H 8.807 0.015 1 176 19 19 HIS HA H 4.800 0.009 1 177 19 19 HIS HB2 H 3.161 0.008 2 178 19 19 HIS HB3 H 3.109 0.010 2 179 19 19 HIS HD2 H 7.191 0.009 1 180 19 19 HIS CA C 54.686 0.328 1 181 19 19 HIS CB C 28.869 0.080 1 182 19 19 HIS N N 127.764 0.073 1 183 20 20 LYS H H 8.579 0.015 1 184 20 20 LYS HA H 4.086 0.008 1 185 20 20 LYS HB2 H 1.556 0.007 2 186 20 20 LYS HB3 H 1.556 0.007 2 187 20 20 LYS HG2 H 1.533 0.008 2 188 20 20 LYS HG3 H 1.533 0.008 2 189 20 20 LYS HD2 H 1.005 0.000 2 190 20 20 LYS HD3 H 1.005 0.000 2 191 20 20 LYS HE2 H 3.135 0.000 2 192 20 20 LYS HE3 H 3.135 0.000 2 193 20 20 LYS CA C 57.803 0.123 1 194 20 20 LYS CB C 35.415 0.093 1 195 20 20 LYS CG C 27.333 0.043 1 196 20 20 LYS CD C 27.562 0.000 1 197 20 20 LYS N N 122.931 0.134 1 198 21 21 LEU H H 8.855 0.010 1 199 21 21 LEU HA H 4.556 0.012 1 200 21 21 LEU HB2 H 1.604 0.013 2 201 21 21 LEU HB3 H 1.452 0.016 2 202 21 21 LEU HG H 1.378 0.016 1 203 21 21 LEU HD1 H 0.907 0.008 1 204 21 21 LEU HD2 H 0.832 0.000 1 205 21 21 LEU CA C 53.470 0.110 1 206 21 21 LEU CB C 45.533 0.283 1 207 21 21 LEU CG C 26.821 0.024 1 208 21 21 LEU CD1 C 23.627 0.091 2 209 21 21 LEU CD2 C 25.494 0.000 2 210 21 21 LEU N N 123.076 0.047 1 211 22 22 ARG H H 8.626 0.008 1 212 22 22 ARG HA H 4.671 0.013 1 213 22 22 ARG HB2 H 1.753 0.005 2 214 22 22 ARG HB3 H 1.592 0.006 2 215 22 22 ARG HG2 H 1.449 0.011 2 216 22 22 ARG HG3 H 1.449 0.011 2 217 22 22 ARG HD2 H 3.145 0.006 2 218 22 22 ARG HD3 H 3.064 0.012 2 219 22 22 ARG HE H 7.278 0.021 1 220 22 22 ARG CA C 56.081 0.040 1 221 22 22 ARG CB C 30.275 0.328 1 222 22 22 ARG CG C 27.380 0.134 1 223 22 22 ARG CD C 42.829 0.239 1 224 22 22 ARG N N 126.534 0.066 1 225 22 22 ARG NE N 84.017 0.040 1 226 23 23 GLN H H 8.628 0.005 1 227 23 23 GLN HA H 4.446 0.015 1 228 23 23 GLN HB2 H 1.907 0.011 2 229 23 23 GLN HB3 H 1.695 0.015 2 230 23 23 GLN HG2 H 2.097 0.010 2 231 23 23 GLN HG3 H 2.097 0.010 2 232 23 23 GLN HE21 H 7.439 0.008 2 233 23 23 GLN HE22 H 6.776 0.015 2 234 23 23 GLN CA C 54.760 0.196 1 235 23 23 GLN CB C 30.510 0.164 1 236 23 23 GLN CG C 33.866 0.257 1 237 23 23 GLN N N 129.278 0.062 1 238 23 23 GLN NE2 N 111.736 0.055 1 239 24 24 GLY H H 8.969 0.016 1 240 24 24 GLY HA2 H 3.962 0.010 1 241 24 24 GLY HA3 H 3.573 0.011 2 242 24 24 GLY CA C 46.960 0.151 1 243 24 24 GLY N N 117.183 0.077 1 244 25 25 GLU H H 9.038 0.008 1 245 25 25 GLU HA H 4.214 0.009 1 246 25 25 GLU HB2 H 1.772 0.008 2 247 25 25 GLU HB3 H 1.772 0.008 2 248 25 25 GLU HG2 H 2.214 0.000 2 249 25 25 GLU HG3 H 2.141 0.009 2 250 25 25 GLU CA C 56.392 0.123 1 251 25 25 GLU CB C 30.001 0.187 1 252 25 25 GLU CG C 36.165 0.039 1 253 25 25 GLU N N 126.285 0.069 1 254 26 26 ASN H H 7.931 0.007 1 255 26 26 ASN HA H 4.823 0.006 1 256 26 26 ASN HB2 H 2.762 0.008 2 257 26 26 ASN HB3 H 2.644 0.012 2 258 26 26 ASN HD21 H 7.628 0.006 2 259 26 26 ASN HD22 H 6.983 0.006 2 260 26 26 ASN CA C 52.390 0.073 1 261 26 26 ASN CB C 41.240 0.167 1 262 26 26 ASN N N 117.868 0.057 1 263 26 26 ASN ND2 N 114.311 0.039 1 264 27 27 LEU H H 8.284 0.011 1 265 27 27 LEU HA H 4.949 0.017 1 266 27 27 LEU HB2 H 1.479 0.012 2 267 27 27 LEU HB3 H 1.260 0.007 2 268 27 27 LEU HG H 1.380 0.012 1 269 27 27 LEU HD1 H 1.288 0.006 1 270 27 27 LEU HD2 H 0.739 0.014 1 271 27 27 LEU CA C 54.385 0.376 1 272 27 27 LEU CB C 44.516 0.204 1 273 27 27 LEU CG C 27.206 0.000 1 274 27 27 LEU CD1 C 24.553 0.000 2 275 27 27 LEU CD2 C 25.630 0.186 2 276 27 27 LEU N N 123.213 0.075 1 277 28 28 ILE H H 8.902 0.011 1 278 28 28 ILE HA H 4.628 0.008 1 279 28 28 ILE HB H 1.904 0.007 1 280 28 28 ILE HG12 H 1.382 0.014 2 281 28 28 ILE HG13 H 1.009 0.017 2 282 28 28 ILE HG2 H 0.763 0.012 1 283 28 28 ILE HD1 H 0.743 0.017 1 284 28 28 ILE CA C 59.684 0.000 1 285 28 28 ILE CB C 42.522 0.181 1 286 28 28 ILE CG1 C 26.678 0.037 1 287 28 28 ILE CG2 C 18.814 0.324 1 288 28 28 ILE CD1 C 13.632 0.607 1 289 28 28 ILE N N 119.351 0.108 1 290 29 29 LEU H H 10.951 0.011 1 291 29 29 LEU HA H 4.332 0.009 1 292 29 29 LEU HB2 H 1.607 0.000 2 293 29 29 LEU HB3 H 1.607 0.000 2 294 29 29 LEU HG H 1.501 0.009 1 295 29 29 LEU HD1 H 0.890 0.006 1 296 29 29 LEU HD2 H 0.758 0.004 1 297 29 29 LEU CA C 55.691 0.080 1 298 29 29 LEU CB C 44.463 0.044 1 299 29 29 LEU CG C 27.320 0.000 1 300 29 29 LEU CD1 C 27.183 0.157 2 301 29 29 LEU CD2 C 27.305 0.145 2 302 29 29 LEU N N 124.679 0.166 1 303 30 30 GLY H H 9.334 0.010 1 304 30 30 GLY HA2 H 4.006 0.006 1 305 30 30 GLY HA3 H 4.154 0.006 2 306 30 30 GLY CA C 46.146 0.027 1 307 30 30 GLY N N 107.432 0.058 1 308 31 31 PHE H H 7.408 0.000 1 309 31 31 PHE HA H 5.002 0.007 1 310 31 31 PHE HB2 H 2.885 0.013 2 311 31 31 PHE HB3 H 3.647 0.000 2 312 31 31 PHE CA C 56.653 0.212 1 313 31 31 PHE CB C 39.742 0.126 1 314 31 31 PHE N N 117.124 0.000 1 315 32 32 SER H H 8.630 0.009 1 316 32 32 SER HA H 5.814 0.009 1 317 32 32 SER HB2 H 3.558 0.008 2 318 32 32 SER HB3 H 3.558 0.008 2 319 32 32 SER CA C 56.286 0.108 1 320 32 32 SER CB C 65.930 0.153 1 321 32 32 SER N N 112.923 0.109 1 322 33 33 ILE H H 8.694 0.010 1 323 33 33 ILE HA H 5.781 0.006 1 324 33 33 ILE HB H 1.692 0.006 1 325 33 33 ILE HG12 H 1.387 0.016 1 326 33 33 ILE HG13 H 1.387 0.016 1 327 33 33 ILE HG2 H 0.749 0.011 1 328 33 33 ILE HD1 H 0.191 0.008 1 329 33 33 ILE CA C 58.253 0.319 1 330 33 33 ILE CB C 43.397 0.084 1 331 33 33 ILE CG1 C 26.682 0.063 1 332 33 33 ILE CG2 C 20.174 0.127 1 333 33 33 ILE CD1 C 13.604 0.212 1 334 33 33 ILE N N 113.209 0.086 1 335 34 34 GLY H H 9.050 0.011 1 336 34 34 GLY HA2 H 3.776 0.008 1 337 34 34 GLY HA3 H 4.817 0.013 2 338 34 34 GLY CA C 43.545 0.140 1 339 34 34 GLY N N 108.490 0.108 1 340 35 35 GLY H H 9.485 0.021 1 341 35 35 GLY HA2 H 3.847 0.019 1 342 35 35 GLY HA3 H 5.379 0.007 2 343 35 35 GLY CA C 43.984 0.146 1 344 35 35 GLY N N 107.605 0.123 1 345 36 36 GLY H H 6.608 0.018 1 346 36 36 GLY HA2 H 3.947 0.011 1 347 36 36 GLY HA3 H 4.696 0.010 2 348 36 36 GLY CA C 43.893 0.135 1 349 36 36 GLY N N 105.396 0.108 1 350 37 37 ILE H H 8.581 0.006 1 351 37 37 ILE HA H 4.151 0.006 1 352 37 37 ILE HB H 2.043 0.004 1 353 37 37 ILE HG12 H 1.232 0.017 2 354 37 37 ILE HG13 H 1.272 0.012 2 355 37 37 ILE HG2 H 0.950 0.008 1 356 37 37 ILE HD1 H 0.748 0.014 1 357 37 37 ILE CA C 64.826 0.173 1 358 37 37 ILE CB C 37.411 0.190 1 359 37 37 ILE CG1 C 26.094 0.093 1 360 37 37 ILE CG2 C 17.894 0.165 1 361 37 37 ILE CD1 C 13.718 0.087 1 362 37 37 ILE N N 115.311 0.094 1 363 38 38 ASP H H 9.911 0.005 1 364 38 38 ASP HA H 4.615 0.018 1 365 38 38 ASP HB2 H 2.902 0.008 2 366 38 38 ASP HB3 H 2.571 0.008 2 367 38 38 ASP CA C 52.607 0.051 1 368 38 38 ASP CB C 40.145 0.412 1 369 38 38 ASP N N 118.124 0.050 1 370 39 39 GLN H H 7.504 0.007 1 371 39 39 GLN HA H 4.414 0.004 1 372 39 39 GLN HB2 H 1.938 0.005 2 373 39 39 GLN HB3 H 1.938 0.005 2 374 39 39 GLN HG2 H 2.333 0.004 2 375 39 39 GLN HG3 H 2.063 0.011 2 376 39 39 GLN HE21 H 6.979 0.012 2 377 39 39 GLN HE22 H 6.939 0.014 2 378 39 39 GLN CA C 53.483 0.081 1 379 39 39 GLN CB C 30.343 0.090 1 380 39 39 GLN CG C 34.236 0.100 1 381 39 39 GLN N N 119.958 0.068 1 382 39 39 GLN NE2 N 115.609 0.030 1 383 40 40 ASP H H 8.562 0.005 1 384 40 40 ASP HA H 4.932 0.005 1 385 40 40 ASP HB2 H 2.618 0.017 2 386 40 40 ASP HB3 H 2.952 0.003 2 387 40 40 ASP CA C 51.198 0.039 1 388 40 40 ASP CB C 41.257 0.049 1 389 40 40 ASP N N 121.473 0.122 1 390 41 41 PRO HA H 4.535 0.006 1 391 41 41 PRO HB2 H 2.163 0.001 2 392 41 41 PRO HB3 H 1.837 0.000 2 393 41 41 PRO HG2 H 2.030 0.000 2 394 41 41 PRO HG3 H 1.875 0.000 2 395 41 41 PRO HD2 H 4.121 0.012 2 396 41 41 PRO HD3 H 4.059 0.000 2 397 41 41 PRO CA C 64.219 0.075 1 398 41 41 PRO CB C 31.640 0.224 1 399 41 41 PRO CG C 26.831 0.000 1 400 41 41 PRO CD C 50.882 0.045 1 401 42 42 SER H H 8.294 0.010 1 402 42 42 SER HA H 4.133 0.004 1 403 42 42 SER HB2 H 3.900 0.014 2 404 42 42 SER HB3 H 3.900 0.014 2 405 42 42 SER CA C 61.232 0.037 1 406 42 42 SER CB C 63.076 0.099 1 407 42 42 SER N N 115.571 0.064 1 408 43 43 GLN H H 7.289 0.017 1 409 43 43 GLN HA H 4.202 0.009 1 410 43 43 GLN HB2 H 2.306 0.008 2 411 43 43 GLN HB3 H 1.709 0.005 2 412 43 43 GLN HG2 H 2.185 0.007 2 413 43 43 GLN HG3 H 2.110 0.012 2 414 43 43 GLN HE21 H 7.572 0.008 2 415 43 43 GLN HE22 H 6.853 0.008 2 416 43 43 GLN CA C 54.826 0.038 1 417 43 43 GLN CB C 29.029 0.167 1 418 43 43 GLN CG C 33.862 0.154 1 419 43 43 GLN N N 118.268 0.073 1 420 43 43 GLN NE2 N 113.059 0.066 1 421 44 44 ASN H H 7.070 0.067 1 422 44 44 ASN HA H 4.677 0.010 1 423 44 44 ASN HB2 H 2.674 0.012 2 424 44 44 ASN HB3 H 3.098 0.011 2 425 44 44 ASN CA C 50.103 0.009 1 426 44 44 ASN CB C 38.917 0.127 1 427 44 44 ASN N N 119.825 0.044 1 428 45 45 PRO HA H 4.114 0.007 1 429 45 45 PRO HB2 H 1.846 0.010 2 430 45 45 PRO HB3 H 0.988 0.007 2 431 45 45 PRO HG2 H 1.542 0.009 2 432 45 45 PRO HG3 H 0.804 0.005 2 433 45 45 PRO HD2 H 3.933 0.019 2 434 45 45 PRO HD3 H 3.416 0.002 2 435 45 45 PRO CA C 63.395 0.068 1 436 45 45 PRO CB C 31.896 0.201 1 437 45 45 PRO CG C 25.705 0.073 1 438 45 45 PRO CD C 50.501 0.032 1 439 46 46 PHE H H 7.635 0.009 1 440 46 46 PHE HA H 4.364 0.009 1 441 46 46 PHE HB2 H 2.311 0.009 2 442 46 46 PHE HB3 H 3.205 0.006 2 443 46 46 PHE CA C 58.119 0.079 1 444 46 46 PHE CB C 40.103 0.090 1 445 46 46 PHE N N 115.588 0.066 1 446 47 47 SER H H 6.711 0.011 1 447 47 47 SER HA H 4.205 0.007 1 448 47 47 SER HB2 H 3.854 0.005 2 449 47 47 SER HB3 H 3.430 0.008 2 450 47 47 SER CA C 56.518 0.131 1 451 47 47 SER CB C 63.853 0.206 1 452 47 47 SER N N 111.810 0.065 1 453 48 48 GLU H H 8.761 0.013 1 454 48 48 GLU HA H 4.117 0.008 1 455 48 48 GLU HB2 H 1.977 0.000 2 456 48 48 GLU HB3 H 1.938 0.003 2 457 48 48 GLU HG2 H 2.262 0.008 2 458 48 48 GLU HG3 H 2.209 0.020 2 459 48 48 GLU CA C 57.831 0.136 1 460 48 48 GLU CB C 30.398 0.056 1 461 48 48 GLU CG C 36.449 0.092 1 462 48 48 GLU N N 124.099 0.085 1 463 49 49 ASP H H 7.967 0.007 1 464 49 49 ASP HA H 4.571 0.012 1 465 49 49 ASP HB2 H 2.872 0.010 2 466 49 49 ASP HB3 H 2.600 0.005 2 467 49 49 ASP CA C 52.816 0.012 1 468 49 49 ASP CB C 41.614 0.000 1 469 49 49 ASP N N 118.167 0.064 1 470 50 50 LYS H H 8.452 0.018 1 471 50 50 LYS HA H 4.195 0.008 1 472 50 50 LYS HB2 H 1.857 0.014 2 473 50 50 LYS HB3 H 1.857 0.014 2 474 50 50 LYS HG2 H 1.377 0.000 2 475 50 50 LYS HG3 H 1.377 0.000 2 476 50 50 LYS HD2 H 1.415 0.009 2 477 50 50 LYS HD3 H 1.415 0.009 2 478 50 50 LYS CA C 56.273 0.147 1 479 50 50 LYS CB C 29.975 0.104 1 480 50 50 LYS CG C 24.015 0.057 1 481 50 50 LYS CD C 27.990 0.152 1 482 50 50 LYS CE C 42.441 0.000 1 483 50 50 LYS N N 120.392 0.063 1 484 51 51 THR H H 8.326 0.008 1 485 51 51 THR HA H 4.308 0.006 1 486 51 51 THR HB H 4.314 0.011 1 487 51 51 THR HG2 H 1.093 0.009 1 488 51 51 THR CA C 61.561 0.088 1 489 51 51 THR CB C 69.861 0.292 1 490 51 51 THR CG2 C 21.495 0.079 1 491 51 51 THR N N 108.193 0.191 1 492 52 52 ASP H H 7.642 0.008 1 493 52 52 ASP HA H 4.459 0.011 1 494 52 52 ASP HB2 H 3.125 0.009 2 495 52 52 ASP HB3 H 2.788 0.015 2 496 52 52 ASP CA C 54.751 0.046 1 497 52 52 ASP CB C 41.837 0.091 1 498 52 52 ASP N N 122.292 0.070 1 499 53 53 LYS H H 8.844 0.015 1 500 53 53 LYS HA H 4.650 0.007 1 501 53 53 LYS HB2 H 2.183 0.002 2 502 53 53 LYS HB3 H 1.746 0.000 2 503 53 53 LYS HG2 H 1.330 0.007 2 504 53 53 LYS HG3 H 1.330 0.007 2 505 53 53 LYS HD2 H 1.615 0.009 2 506 53 53 LYS HD3 H 1.615 0.009 2 507 53 53 LYS HE2 H 3.103 0.023 2 508 53 53 LYS HE3 H 3.103 0.023 2 509 53 53 LYS CA C 56.489 0.047 1 510 53 53 LYS CB C 32.362 0.100 1 511 53 53 LYS CG C 25.237 0.380 1 512 53 53 LYS CD C 29.771 0.112 1 513 53 53 LYS CE C 42.225 0.021 1 514 53 53 LYS N N 129.965 0.063 1 515 54 54 GLY H H 8.819 0.009 1 516 54 54 GLY HA2 H 4.168 0.010 1 517 54 54 GLY HA3 H 3.555 0.008 2 518 54 54 GLY CA C 45.275 0.183 1 519 54 54 GLY N N 106.511 0.090 1 520 55 55 ILE H H 9.223 0.012 1 521 55 55 ILE HA H 4.748 0.009 1 522 55 55 ILE HB H 2.080 0.008 1 523 55 55 ILE HG12 H 1.043 0.000 1 524 55 55 ILE HG13 H 1.043 0.000 1 525 55 55 ILE HG2 H 0.693 0.007 1 526 55 55 ILE HD1 H 0.399 0.006 1 527 55 55 ILE CA C 57.559 0.290 1 528 55 55 ILE CB C 36.017 0.236 1 529 55 55 ILE CG2 C 18.011 0.208 1 530 55 55 ILE CD1 C 8.017 0.078 1 531 55 55 ILE N N 120.313 0.060 1 532 56 56 TYR H H 8.952 0.017 1 533 56 56 TYR HA H 5.306 0.011 1 534 56 56 TYR HB2 H 2.530 0.011 2 535 56 56 TYR HB3 H 2.440 0.012 2 536 56 56 TYR HD1 H 6.888 0.011 3 537 56 56 TYR HD2 H 6.888 0.011 3 538 56 56 TYR CA C 55.628 0.095 1 539 56 56 TYR CB C 42.675 0.077 1 540 56 56 TYR N N 125.445 0.076 1 541 57 57 VAL H H 8.656 0.009 1 542 57 57 VAL HA H 4.502 0.012 1 543 57 57 VAL HB H 2.070 0.010 1 544 57 57 VAL HG1 H 0.626 0.005 1 545 57 57 VAL HG2 H 0.632 0.008 1 546 57 57 VAL CA C 62.146 0.111 1 547 57 57 VAL CB C 31.995 0.111 1 548 57 57 VAL CG1 C 21.590 0.052 2 549 57 57 VAL CG2 C 22.338 0.120 2 550 57 57 VAL N N 121.052 0.092 1 551 58 58 THR H H 8.719 0.006 1 552 58 58 THR HA H 4.307 0.007 1 553 58 58 THR HB H 4.247 0.004 1 554 58 58 THR HG2 H 1.104 0.004 1 555 58 58 THR CA C 62.326 0.247 1 556 58 58 THR CB C 68.681 0.218 1 557 58 58 THR CG2 C 22.480 0.183 1 558 58 58 THR N N 119.551 0.050 1 559 59 59 ARG H H 7.230 0.007 1 560 59 59 ARG HA H 4.302 0.006 1 561 59 59 ARG HB2 H 1.660 0.007 2 562 59 59 ARG HB3 H 1.640 0.004 2 563 59 59 ARG HG2 H 1.546 0.006 2 564 59 59 ARG HG3 H 1.593 0.008 2 565 59 59 ARG HD2 H 3.114 0.011 2 566 59 59 ARG HD3 H 2.951 0.007 2 567 59 59 ARG HE H 7.493 0.006 1 568 59 59 ARG CA C 55.987 0.064 1 569 59 59 ARG CB C 34.173 0.151 1 570 59 59 ARG CG C 27.264 0.201 1 571 59 59 ARG CD C 43.391 0.044 1 572 59 59 ARG N N 119.022 0.074 1 573 59 59 ARG NE N 85.721 0.043 1 574 60 60 VAL H H 8.428 0.010 1 575 60 60 VAL HA H 4.198 0.006 1 576 60 60 VAL HB H 1.805 0.005 1 577 60 60 VAL HG1 H 0.746 0.010 1 578 60 60 VAL HG2 H 0.493 0.007 1 579 60 60 VAL CA C 62.372 0.108 1 580 60 60 VAL CB C 34.958 0.271 1 581 60 60 VAL CG1 C 21.470 0.208 2 582 60 60 VAL CG2 C 21.665 0.161 2 583 60 60 VAL N N 121.675 0.109 1 584 61 61 SER H H 8.124 0.009 1 585 61 61 SER HA H 4.209 0.004 1 586 61 61 SER HB2 H 3.797 0.003 2 587 61 61 SER HB3 H 3.617 0.014 2 588 61 61 SER CA C 59.379 0.073 1 589 61 61 SER CB C 62.898 0.128 1 590 61 61 SER N N 122.728 0.072 1 591 62 62 GLU H H 9.285 0.006 1 592 62 62 GLU HA H 4.137 0.011 1 593 62 62 GLU HB2 H 1.955 0.011 2 594 62 62 GLU HB3 H 1.955 0.011 2 595 62 62 GLU HG2 H 2.358 0.005 2 596 62 62 GLU HG3 H 2.219 0.018 2 597 62 62 GLU CA C 58.156 0.110 1 598 62 62 GLU CB C 29.133 0.090 1 599 62 62 GLU CG C 36.177 0.012 1 600 62 62 GLU N N 130.890 0.070 1 601 63 63 GLY H H 9.626 0.005 1 602 63 63 GLY HA2 H 3.651 0.009 1 603 63 63 GLY HA3 H 4.030 0.007 2 604 63 63 GLY CA C 45.414 0.154 1 605 63 63 GLY N N 116.325 0.055 1 606 64 64 GLY H H 7.537 0.005 1 607 64 64 GLY HA2 H 3.880 0.005 1 608 64 64 GLY HA3 H 4.362 0.008 2 609 64 64 GLY CA C 45.295 0.074 1 610 64 64 GLY N N 106.344 0.052 1 611 65 65 PRO HA H 4.152 0.007 1 612 65 65 PRO HB2 H 2.623 0.011 2 613 65 65 PRO HB3 H 2.043 0.014 2 614 65 65 PRO HG2 H 2.229 0.011 2 615 65 65 PRO HG3 H 2.229 0.011 2 616 65 65 PRO HD2 H 3.681 0.016 2 617 65 65 PRO HD3 H 3.283 0.017 2 618 65 65 PRO CA C 65.246 0.166 1 619 65 65 PRO CB C 32.125 0.123 1 620 65 65 PRO CG C 28.746 0.035 1 621 65 65 PRO CD C 48.835 0.214 1 622 66 66 ALA H H 7.668 0.007 1 623 66 66 ALA HA H 3.864 0.005 1 624 66 66 ALA HB H 1.405 0.008 1 625 66 66 ALA CA C 55.058 0.065 1 626 66 66 ALA CB C 19.158 0.146 1 627 66 66 ALA N N 120.001 0.068 1 628 67 67 GLU H H 8.483 0.011 1 629 67 67 GLU HA H 3.797 0.010 1 630 67 67 GLU HB2 H 2.130 0.012 2 631 67 67 GLU HB3 H 2.130 0.012 2 632 67 67 GLU HG2 H 2.173 0.012 2 633 67 67 GLU HG3 H 2.029 0.014 2 634 67 67 GLU CA C 59.972 0.393 1 635 67 67 GLU CB C 29.842 0.114 1 636 67 67 GLU CG C 37.015 0.310 1 637 67 67 GLU N N 121.308 0.106 1 638 68 68 ILE H H 8.068 0.009 1 639 68 68 ILE HA H 3.656 0.006 1 640 68 68 ILE HB H 1.814 0.011 1 641 68 68 ILE HG12 H 1.566 0.013 2 642 68 68 ILE HG13 H 1.124 0.014 2 643 68 68 ILE HG2 H 0.878 0.008 1 644 68 68 ILE HD1 H 0.725 0.009 1 645 68 68 ILE CA C 64.302 0.158 1 646 68 68 ILE CB C 38.187 0.197 1 647 68 68 ILE CG1 C 29.075 0.023 1 648 68 68 ILE CG2 C 17.005 0.229 1 649 68 68 ILE CD1 C 13.073 0.289 1 650 68 68 ILE N N 120.686 0.095 1 651 69 69 ALA H H 7.584 0.009 1 652 69 69 ALA HA H 4.262 0.007 1 653 69 69 ALA HB H 1.433 0.006 1 654 69 69 ALA CA C 52.936 0.060 1 655 69 69 ALA CB C 21.118 0.157 1 656 69 69 ALA N N 119.667 0.060 1 657 70 70 GLY H H 7.533 0.005 1 658 70 70 GLY HA2 H 3.675 0.013 1 659 70 70 GLY HA3 H 4.246 0.006 2 660 70 70 GLY CA C 44.925 0.240 1 661 70 70 GLY N N 103.682 0.080 1 662 71 71 LEU H H 7.806 0.006 1 663 71 71 LEU HA H 3.696 0.007 1 664 71 71 LEU HB2 H 1.230 0.016 2 665 71 71 LEU HB3 H 0.723 0.003 2 666 71 71 LEU HG H 0.578 0.003 1 667 71 71 LEU HD1 H -0.426 0.008 1 668 71 71 LEU HD2 H 0.532 0.011 1 669 71 71 LEU CA C 55.139 0.137 1 670 71 71 LEU CB C 44.142 0.180 1 671 71 71 LEU CG C 26.680 0.263 1 672 71 71 LEU CD1 C 26.063 0.039 2 673 71 71 LEU CD2 C 23.966 0.198 2 674 71 71 LEU N N 123.765 0.058 1 675 72 72 GLN H H 8.356 0.014 1 676 72 72 GLN HA H 4.535 0.012 1 677 72 72 GLN HB2 H 1.860 0.005 2 678 72 72 GLN HB3 H 1.783 0.012 2 679 72 72 GLN HG2 H 2.157 0.009 2 680 72 72 GLN HG3 H 2.157 0.009 2 681 72 72 GLN HE21 H 7.241 0.009 2 682 72 72 GLN HE22 H 6.668 0.015 2 683 72 72 GLN CA C 54.032 0.052 1 684 72 72 GLN CB C 31.972 0.049 1 685 72 72 GLN CG C 33.470 0.105 1 686 72 72 GLN N N 123.599 0.050 1 687 72 72 GLN NE2 N 110.957 0.044 1 688 73 73 ILE H H 8.313 0.008 1 689 73 73 ILE HA H 3.152 0.008 1 690 73 73 ILE HB H 1.496 0.022 1 691 73 73 ILE HG12 H 1.444 0.015 1 692 73 73 ILE HG13 H 1.444 0.015 1 693 73 73 ILE HG2 H 0.724 0.008 1 694 73 73 ILE HD1 H 0.956 0.007 1 695 73 73 ILE CA C 63.642 0.137 1 696 73 73 ILE CB C 38.011 0.139 1 697 73 73 ILE CG1 C 28.791 0.187 1 698 73 73 ILE CG2 C 17.827 0.243 1 699 73 73 ILE CD1 C 14.033 0.106 1 700 73 73 ILE N N 119.802 0.066 1 701 74 74 GLY H H 9.063 0.008 1 702 74 74 GLY HA2 H 2.602 0.009 1 703 74 74 GLY HA3 H 3.913 0.009 2 704 74 74 GLY CA C 44.751 0.267 1 705 74 74 GLY N N 117.216 0.044 1 706 75 75 ASP H H 7.614 0.006 1 707 75 75 ASP HA H 4.407 0.011 1 708 75 75 ASP HB2 H 2.396 0.007 2 709 75 75 ASP HB3 H 1.943 0.008 2 710 75 75 ASP CA C 55.759 0.064 1 711 75 75 ASP CB C 40.474 0.146 1 712 75 75 ASP N N 122.366 0.055 1 713 76 76 LYS H H 8.322 0.009 1 714 76 76 LYS HA H 4.292 0.003 1 715 76 76 LYS HB2 H 2.170 0.006 2 716 76 76 LYS HB3 H 2.170 0.006 2 717 76 76 LYS HG2 H 1.923 0.012 2 718 76 76 LYS HG3 H 1.923 0.012 2 719 76 76 LYS HD2 H 1.597 0.006 2 720 76 76 LYS HD3 H 1.597 0.006 2 721 76 76 LYS HE2 H 2.505 0.000 2 722 76 76 LYS HE3 H 2.505 0.000 2 723 76 76 LYS CA C 54.396 0.054 1 724 76 76 LYS CB C 33.989 0.098 1 725 76 76 LYS CG C 25.240 0.000 1 726 76 76 LYS CE C 40.262 0.000 1 727 76 76 LYS N N 122.798 0.142 1 728 77 77 ILE H H 8.673 0.007 1 729 77 77 ILE HA H 3.799 0.010 1 730 77 77 ILE HB H 1.506 0.023 1 731 77 77 ILE HG12 H 1.180 0.000 1 732 77 77 ILE HG13 H 1.180 0.000 1 733 77 77 ILE HG2 H 0.664 0.009 1 734 77 77 ILE HD1 H 0.680 0.012 1 735 77 77 ILE CA C 62.126 0.273 1 736 77 77 ILE CB C 37.944 0.078 1 737 77 77 ILE CG2 C 19.388 0.098 1 738 77 77 ILE CD1 C 13.628 0.093 1 739 77 77 ILE N N 125.785 0.086 1 740 78 78 MET H H 9.090 0.012 1 741 78 78 MET HA H 4.425 0.008 1 742 78 78 MET HB2 H 1.649 0.016 2 743 78 78 MET HB3 H 1.649 0.016 2 744 78 78 MET HG2 H 2.328 0.008 2 745 78 78 MET HG3 H 2.328 0.008 2 746 78 78 MET HE H 1.887 0.006 1 747 78 78 MET CA C 55.478 0.115 1 748 78 78 MET CB C 32.441 0.390 1 749 78 78 MET CG C 31.386 0.158 1 750 78 78 MET CE C 16.089 0.077 1 751 78 78 MET N N 125.255 0.078 1 752 79 79 GLN H H 7.607 0.006 1 753 79 79 GLN HA H 5.225 0.010 1 754 79 79 GLN HB2 H 1.753 0.009 2 755 79 79 GLN HB3 H 1.784 0.007 2 756 79 79 GLN HG2 H 2.074 0.014 2 757 79 79 GLN HG3 H 2.028 0.009 2 758 79 79 GLN HE21 H 7.581 0.009 2 759 79 79 GLN HE22 H 6.681 0.015 2 760 79 79 GLN CA C 54.835 0.216 1 761 79 79 GLN CB C 35.024 0.116 1 762 79 79 GLN CG C 34.401 0.024 1 763 79 79 GLN N N 116.394 0.066 1 764 79 79 GLN NE2 N 111.454 0.040 1 765 80 80 VAL H H 8.497 0.007 1 766 80 80 VAL HA H 4.511 0.011 1 767 80 80 VAL HB H 1.956 0.016 1 768 80 80 VAL HG1 H 0.826 0.004 1 769 80 80 VAL HG2 H 0.839 0.011 1 770 80 80 VAL CA C 60.588 0.058 1 771 80 80 VAL CB C 34.915 0.109 1 772 80 80 VAL CG1 C 22.066 0.252 2 773 80 80 VAL CG2 C 21.302 0.246 2 774 80 80 VAL N N 120.390 0.094 1 775 81 81 ASN H H 9.572 0.010 1 776 81 81 ASN HA H 4.474 0.013 1 777 81 81 ASN HB2 H 3.238 0.008 2 778 81 81 ASN HB3 H 3.000 0.007 2 779 81 81 ASN HD21 H 7.400 0.008 2 780 81 81 ASN HD22 H 6.577 0.006 2 781 81 81 ASN CA C 54.337 0.097 1 782 81 81 ASN CB C 36.692 0.115 1 783 81 81 ASN N N 127.486 0.082 1 784 81 81 ASN ND2 N 110.358 0.063 1 785 82 82 GLY H H 8.479 0.007 1 786 82 82 GLY HA2 H 3.439 0.012 1 787 82 82 GLY HA3 H 4.006 0.012 2 788 82 82 GLY CA C 45.208 0.116 1 789 82 82 GLY N N 102.662 0.056 1 790 83 83 TRP H H 8.355 0.007 1 791 83 83 TRP HA H 4.547 0.012 1 792 83 83 TRP HB2 H 3.305 0.016 2 793 83 83 TRP HB3 H 3.172 0.009 2 794 83 83 TRP HD1 H 7.338 0.021 1 795 83 83 TRP HE1 H 10.127 0.007 1 796 83 83 TRP HE3 H 7.552 0.012 1 797 83 83 TRP HZ2 H 7.460 0.031 1 798 83 83 TRP HZ3 H 7.063 0.017 1 799 83 83 TRP HH2 H 7.167 0.000 1 800 83 83 TRP CA C 57.081 0.029 1 801 83 83 TRP CB C 29.505 0.122 1 802 83 83 TRP N N 123.595 0.066 1 803 83 83 TRP NE1 N 129.833 0.067 1 804 84 84 ASP H H 8.486 0.007 1 805 84 84 ASP HA H 4.397 0.013 1 806 84 84 ASP HB2 H 2.642 0.008 2 807 84 84 ASP HB3 H 2.573 0.014 2 808 84 84 ASP CA C 55.886 0.029 1 809 84 84 ASP CB C 41.823 0.060 1 810 84 84 ASP N N 126.297 0.067 1 811 85 85 MET H H 8.086 0.006 1 812 85 85 MET HA H 4.647 0.018 1 813 85 85 MET HB2 H 2.142 0.010 2 814 85 85 MET HB3 H 1.611 0.012 2 815 85 85 MET HG2 H 2.614 0.008 2 816 85 85 MET HG3 H 2.261 0.014 2 817 85 85 MET HE H 1.931 0.007 1 818 85 85 MET CA C 54.125 0.029 1 819 85 85 MET CB C 33.489 0.132 1 820 85 85 MET CG C 33.162 0.092 1 821 85 85 MET CE C 18.415 0.138 1 822 85 85 MET N N 123.789 0.049 1 823 86 86 THR H H 8.577 0.010 1 824 86 86 THR HA H 4.202 0.018 1 825 86 86 THR HB H 4.162 0.000 1 826 86 86 THR HG2 H 1.350 0.004 1 827 86 86 THR CA C 64.971 0.071 1 828 86 86 THR CB C 69.760 0.064 1 829 86 86 THR CG2 C 22.199 0.246 1 830 86 86 THR N N 115.359 0.045 1 831 87 87 MET H H 8.456 0.008 1 832 87 87 MET HA H 4.605 0.008 1 833 87 87 MET HB2 H 2.076 0.010 2 834 87 87 MET HB3 H 1.800 0.015 2 835 87 87 MET HG2 H 2.481 0.005 2 836 87 87 MET HG3 H 2.397 0.010 2 837 87 87 MET HE H 2.102 0.003 1 838 87 87 MET CA C 54.189 0.036 1 839 87 87 MET CB C 32.485 0.071 1 840 87 87 MET CG C 32.224 0.089 1 841 87 87 MET CE C 22.950 0.073 1 842 87 87 MET N N 123.097 0.106 1 843 88 88 VAL H H 7.846 0.009 1 844 88 88 VAL HA H 4.854 0.006 1 845 88 88 VAL HB H 2.380 0.013 1 846 88 88 VAL HG1 H 0.857 0.004 1 847 88 88 VAL HG2 H 0.872 0.002 1 848 88 88 VAL CA C 59.028 0.043 1 849 88 88 VAL CB C 34.933 0.119 1 850 88 88 VAL CG1 C 18.871 0.240 2 851 88 88 VAL CG2 C 22.427 0.203 2 852 88 88 VAL N N 113.068 0.073 1 853 89 89 THR H H 8.567 0.007 1 854 89 89 THR HA H 4.330 0.008 1 855 89 89 THR HB H 4.598 0.009 1 856 89 89 THR HG2 H 1.207 0.010 1 857 89 89 THR CA C 61.359 0.142 1 858 89 89 THR CB C 70.800 0.033 1 859 89 89 THR CG2 C 21.994 0.098 1 860 89 89 THR N N 112.758 0.073 1 861 90 90 HIS H H 10.017 0.014 1 862 90 90 HIS HA H 3.776 0.006 1 863 90 90 HIS HB2 H 3.453 0.008 2 864 90 90 HIS HB3 H 3.263 0.014 2 865 90 90 HIS HD2 H 6.949 0.005 1 866 90 90 HIS CA C 61.727 0.088 1 867 90 90 HIS CB C 28.469 0.204 1 868 90 90 HIS N N 122.939 0.067 1 869 91 91 ASP H H 9.260 0.007 1 870 91 91 ASP HA H 4.286 0.008 1 871 91 91 ASP HB2 H 2.650 0.005 2 872 91 91 ASP HB3 H 2.346 0.003 2 873 91 91 ASP CA C 57.504 0.320 1 874 91 91 ASP CB C 41.965 0.123 1 875 91 91 ASP N N 115.470 0.088 1 876 92 92 GLN H H 7.792 0.006 1 877 92 92 GLN HA H 3.777 0.008 1 878 92 92 GLN HB2 H 1.871 0.012 2 879 92 92 GLN HB3 H 1.871 0.012 2 880 92 92 GLN HG2 H 2.423 0.005 2 881 92 92 GLN HG3 H 2.385 0.007 2 882 92 92 GLN HE21 H 7.479 0.014 2 883 92 92 GLN HE22 H 6.880 0.008 2 884 92 92 GLN CA C 59.038 0.103 1 885 92 92 GLN CB C 29.071 0.076 1 886 92 92 GLN CG C 34.912 0.049 1 887 92 92 GLN N N 117.704 0.077 1 888 92 92 GLN NE2 N 111.261 0.033 1 889 93 93 ALA H H 7.952 0.012 1 890 93 93 ALA HA H 3.808 0.011 1 891 93 93 ALA HB H 1.249 0.006 1 892 93 93 ALA CA C 55.281 0.162 1 893 93 93 ALA CB C 19.046 0.092 1 894 93 93 ALA N N 121.954 0.072 1 895 94 94 ARG H H 8.233 0.005 1 896 94 94 ARG HA H 3.396 0.010 1 897 94 94 ARG HB2 H 1.876 0.012 2 898 94 94 ARG HB3 H 1.876 0.012 2 899 94 94 ARG HG2 H 1.524 0.003 2 900 94 94 ARG HG3 H 1.351 0.015 2 901 94 94 ARG HD2 H 3.329 0.019 2 902 94 94 ARG HD3 H 3.133 0.006 2 903 94 94 ARG HE H 7.373 0.008 1 904 94 94 ARG CA C 60.056 0.125 1 905 94 94 ARG CB C 30.159 0.099 1 906 94 94 ARG CG C 26.791 0.162 1 907 94 94 ARG CD C 43.024 0.299 1 908 94 94 ARG N N 117.346 0.057 1 909 94 94 ARG NE N 82.115 0.122 1 910 95 95 LYS H H 8.530 0.006 1 911 95 95 LYS HA H 3.632 0.005 1 912 95 95 LYS HB2 H 1.721 0.019 2 913 95 95 LYS HB3 H 1.621 0.007 2 914 95 95 LYS HG2 H 1.469 0.012 2 915 95 95 LYS HG3 H 1.233 0.009 2 916 95 95 LYS HD2 H 1.521 0.012 2 917 95 95 LYS HD3 H 1.521 0.012 2 918 95 95 LYS HE2 H 2.827 0.002 2 919 95 95 LYS HE3 H 2.827 0.002 2 920 95 95 LYS CA C 59.739 0.053 1 921 95 95 LYS CB C 32.195 0.092 1 922 95 95 LYS CG C 26.033 0.038 1 923 95 95 LYS CD C 29.112 0.144 1 924 95 95 LYS CE C 41.890 0.005 1 925 95 95 LYS N N 119.979 0.059 1 926 96 96 ARG H H 7.587 0.006 1 927 96 96 ARG HA H 3.842 0.010 1 928 96 96 ARG HB2 H 1.664 0.018 2 929 96 96 ARG HB3 H 1.580 0.011 2 930 96 96 ARG HG2 H 1.488 0.011 2 931 96 96 ARG HG3 H 1.298 0.004 2 932 96 96 ARG HD2 H 2.498 0.007 2 933 96 96 ARG HD3 H 2.205 0.005 2 934 96 96 ARG CA C 57.556 0.109 1 935 96 96 ARG CB C 29.221 0.050 1 936 96 96 ARG CG C 26.247 0.057 1 937 96 96 ARG CD C 42.228 0.254 1 938 96 96 ARG N N 117.105 0.076 1 939 97 97 LEU H H 7.519 0.008 1 940 97 97 LEU HA H 3.957 0.006 1 941 97 97 LEU HB2 H 1.739 0.000 2 942 97 97 LEU HB3 H 1.669 0.000 2 943 97 97 LEU HG H 1.260 0.000 1 944 97 97 LEU HD1 H 0.865 0.010 1 945 97 97 LEU HD2 H 0.682 0.004 1 946 97 97 LEU CA C 56.692 0.241 1 947 97 97 LEU CB C 42.796 0.118 1 948 97 97 LEU CG C 27.379 0.000 1 949 97 97 LEU CD1 C 24.261 0.182 2 950 97 97 LEU CD2 C 26.302 0.097 2 951 97 97 LEU N N 117.133 0.072 1 952 98 98 THR H H 7.131 0.005 1 953 98 98 THR HA H 4.681 0.012 1 954 98 98 THR HB H 4.148 0.000 1 955 98 98 THR HG2 H 1.174 0.004 1 956 98 98 THR CA C 60.287 0.089 1 957 98 98 THR CB C 69.202 0.095 1 958 98 98 THR CG2 C 21.366 0.121 1 959 98 98 THR N N 105.101 0.067 1 960 99 99 LYS H H 6.889 0.008 1 961 99 99 LYS HA H 4.131 0.003 1 962 99 99 LYS HB2 H 1.740 0.000 2 963 99 99 LYS HB3 H 1.740 0.000 2 964 99 99 LYS HG2 H 1.463 0.011 2 965 99 99 LYS HG3 H 1.257 0.007 2 966 99 99 LYS HD2 H 1.592 0.008 2 967 99 99 LYS HD3 H 1.592 0.008 2 968 99 99 LYS HE2 H 2.763 0.008 2 969 99 99 LYS HE3 H 2.763 0.008 2 970 99 99 LYS CA C 57.633 0.100 1 971 99 99 LYS CB C 32.011 0.067 1 972 99 99 LYS CG C 24.723 0.045 1 973 99 99 LYS CD C 29.327 0.072 1 974 99 99 LYS CE C 41.653 0.208 1 975 99 99 LYS N N 123.891 0.057 1 976 100 100 ARG H H 8.682 0.015 1 977 100 100 ARG HA H 3.876 0.013 1 978 100 100 ARG HB2 H 1.814 0.004 2 979 100 100 ARG HB3 H 1.814 0.004 2 980 100 100 ARG HG2 H 1.725 0.011 2 981 100 100 ARG HG3 H 1.725 0.011 2 982 100 100 ARG HD2 H 3.212 0.010 2 983 100 100 ARG HD3 H 3.212 0.010 2 984 100 100 ARG CA C 58.589 0.073 1 985 100 100 ARG CB C 30.071 0.054 1 986 100 100 ARG CG C 27.562 0.094 1 987 100 100 ARG CD C 43.322 0.023 1 988 100 100 ARG N N 128.320 0.074 1 989 101 101 SER H H 7.550 0.008 1 990 101 101 SER HA H 4.178 0.005 1 991 101 101 SER HB2 H 4.023 0.003 2 992 101 101 SER HB3 H 3.685 0.009 2 993 101 101 SER CA C 58.202 0.078 1 994 101 101 SER CB C 62.929 0.113 1 995 101 101 SER N N 108.729 0.043 1 996 102 102 GLU H H 7.224 0.009 1 997 102 102 GLU HA H 4.474 0.004 1 998 102 102 GLU HB2 H 1.715 0.009 2 999 102 102 GLU HB3 H 1.715 0.009 2 1000 102 102 GLU HG2 H 2.059 0.010 2 1001 102 102 GLU HG3 H 2.059 0.010 2 1002 102 102 GLU CA C 54.703 0.049 1 1003 102 102 GLU CB C 31.086 0.076 1 1004 102 102 GLU CG C 36.134 0.023 1 1005 102 102 GLU N N 121.834 0.062 1 1006 103 103 GLU H H 8.675 0.007 1 1007 103 103 GLU HA H 3.966 0.005 1 1008 103 103 GLU HB2 H 1.893 0.000 2 1009 103 103 GLU HB3 H 1.893 0.000 2 1010 103 103 GLU HG2 H 2.229 0.005 2 1011 103 103 GLU HG3 H 2.103 0.002 2 1012 103 103 GLU CA C 57.830 0.090 1 1013 103 103 GLU CB C 30.546 0.151 1 1014 103 103 GLU CG C 36.967 0.174 1 1015 103 103 GLU N N 122.965 0.098 1 1016 104 104 VAL H H 7.516 0.008 1 1017 104 104 VAL HA H 4.663 0.004 1 1018 104 104 VAL HB H 1.648 0.005 1 1019 104 104 VAL HG1 H 0.438 0.013 1 1020 104 104 VAL HG2 H 0.509 0.002 1 1021 104 104 VAL CA C 60.264 0.103 1 1022 104 104 VAL CB C 34.457 0.190 1 1023 104 104 VAL CG1 C 21.078 0.094 2 1024 104 104 VAL CG2 C 20.453 0.126 2 1025 104 104 VAL N N 117.462 0.095 1 1026 105 105 VAL H H 8.621 0.009 1 1027 105 105 VAL HA H 4.636 0.011 1 1028 105 105 VAL HB H 1.769 0.010 1 1029 105 105 VAL HG1 H 0.482 0.023 1 1030 105 105 VAL HG2 H 0.860 0.015 1 1031 105 105 VAL CA C 59.716 0.089 1 1032 105 105 VAL CB C 34.866 0.055 1 1033 105 105 VAL CG2 C 22.253 0.053 2 1034 105 105 VAL N N 120.820 0.048 1 1035 106 106 ARG H H 8.765 0.009 1 1036 106 106 ARG HA H 4.748 0.007 1 1037 106 106 ARG HB2 H 1.728 0.000 2 1038 106 106 ARG HB3 H 1.777 0.007 2 1039 106 106 ARG HG2 H 1.461 0.000 2 1040 106 106 ARG HG3 H 1.407 0.000 2 1041 106 106 ARG HD2 H 3.076 0.000 2 1042 106 106 ARG HD3 H 3.076 0.000 2 1043 106 106 ARG CA C 55.449 0.181 1 1044 106 106 ARG CB C 30.060 0.035 1 1045 106 106 ARG CG C 28.171 0.173 1 1046 106 106 ARG CD C 43.238 0.035 1 1047 106 106 ARG N N 125.489 0.202 1 1048 107 107 LEU H H 9.460 0.006 1 1049 107 107 LEU HA H 5.212 0.005 1 1050 107 107 LEU HB2 H 1.186 0.008 2 1051 107 107 LEU HB3 H 1.586 0.003 2 1052 107 107 LEU HD1 H 0.756 0.003 1 1053 107 107 LEU HD2 H 0.584 0.007 1 1054 107 107 LEU CA C 53.216 0.115 1 1055 107 107 LEU CB C 44.490 0.158 1 1056 107 107 LEU CG C 26.967 0.000 1 1057 107 107 LEU CD1 C 25.593 0.035 2 1058 107 107 LEU CD2 C 26.876 0.065 2 1059 107 107 LEU N N 125.400 0.037 1 1060 108 108 LEU H H 7.880 0.010 1 1061 108 108 LEU HA H 5.019 0.010 1 1062 108 108 LEU HB2 H 1.416 0.017 2 1063 108 108 LEU HB3 H 1.333 0.013 2 1064 108 108 LEU HG H 1.203 0.003 1 1065 108 108 LEU HD1 H 0.693 0.009 1 1066 108 108 LEU HD2 H 0.670 0.015 1 1067 108 108 LEU CA C 54.524 0.244 1 1068 108 108 LEU CB C 44.270 0.143 1 1069 108 108 LEU CG C 26.993 0.127 1 1070 108 108 LEU CD1 C 24.317 0.018 2 1071 108 108 LEU CD2 C 24.312 0.098 2 1072 108 108 LEU N N 123.530 0.113 1 1073 109 109 VAL H H 9.071 0.008 1 1074 109 109 VAL HA H 5.548 0.007 1 1075 109 109 VAL HB H 1.817 0.013 1 1076 109 109 VAL HG1 H 0.541 0.015 1 1077 109 109 VAL HG2 H 0.577 0.011 1 1078 109 109 VAL CA C 57.915 0.149 1 1079 109 109 VAL CB C 35.182 0.202 1 1080 109 109 VAL CG1 C 18.294 0.192 2 1081 109 109 VAL CG2 C 21.280 0.053 2 1082 109 109 VAL N N 119.500 0.097 1 1083 110 110 THR H H 8.905 0.008 1 1084 110 110 THR HA H 5.085 0.007 1 1085 110 110 THR HB H 3.900 0.008 1 1086 110 110 THR HG2 H 1.045 0.013 1 1087 110 110 THR CA C 60.651 0.165 1 1088 110 110 THR CB C 70.979 0.096 1 1089 110 110 THR CG2 C 21.734 0.217 1 1090 110 110 THR N N 114.109 0.056 1 1091 111 111 ARG H H 8.784 0.011 1 1092 111 111 ARG HA H 4.751 0.010 1 1093 111 111 ARG HB2 H 1.842 0.010 2 1094 111 111 ARG HB3 H 1.842 0.010 2 1095 111 111 ARG HG2 H 1.467 0.009 2 1096 111 111 ARG HG3 H 1.409 0.010 2 1097 111 111 ARG HD2 H 2.970 0.010 2 1098 111 111 ARG HD3 H 2.903 0.008 2 1099 111 111 ARG HE H 7.214 0.005 1 1100 111 111 ARG CA C 54.668 0.043 1 1101 111 111 ARG CB C 33.387 0.076 1 1102 111 111 ARG CG C 25.810 0.053 1 1103 111 111 ARG CD C 43.363 0.072 1 1104 111 111 ARG N N 126.316 0.157 1 1105 111 111 ARG NE N 84.728 0.037 1 1106 112 112 GLN H H 8.861 0.006 1 1107 112 112 GLN HA H 4.414 0.011 1 1108 112 112 GLN HB2 H 2.034 0.012 2 1109 112 112 GLN HB3 H 1.986 0.010 2 1110 112 112 GLN HG2 H 2.406 0.022 2 1111 112 112 GLN HG3 H 2.348 0.012 2 1112 112 112 GLN HE21 H 7.594 0.011 2 1113 112 112 GLN HE22 H 6.857 0.013 2 1114 112 112 GLN CA C 55.824 0.247 1 1115 112 112 GLN CB C 29.451 0.173 1 1116 112 112 GLN CG C 33.858 0.201 1 1117 112 112 GLN N N 123.790 0.066 1 1118 112 112 GLN NE2 N 111.755 0.025 1 1119 113 113 SER H H 8.501 0.009 1 1120 113 113 SER HA H 4.366 0.011 1 1121 113 113 SER HB2 H 3.751 0.011 2 1122 113 113 SER HB3 H 3.751 0.011 2 1123 113 113 SER CA C 58.268 0.081 1 1124 113 113 SER CB C 63.893 0.142 1 1125 113 113 SER N N 117.088 0.045 1 1126 114 114 LEU H H 8.218 0.009 1 1127 114 114 LEU HA H 4.324 0.010 1 1128 114 114 LEU HB2 H 1.539 0.009 2 1129 114 114 LEU HB3 H 1.539 0.009 2 1130 114 114 LEU HG H 1.451 0.000 1 1131 114 114 LEU HD1 H 0.802 0.013 1 1132 114 114 LEU HD2 H 0.845 0.010 1 1133 114 114 LEU CA C 55.253 0.074 1 1134 114 114 LEU CB C 42.257 0.261 1 1135 114 114 LEU CD1 C 23.667 0.156 2 1136 114 114 LEU CD2 C 24.728 0.178 2 1137 114 114 LEU N N 124.389 0.079 1 1138 115 115 GLN H H 8.291 0.005 1 1139 115 115 GLN HA H 4.206 0.013 1 1140 115 115 GLN HB2 H 2.012 0.006 2 1141 115 115 GLN HB3 H 1.881 0.004 2 1142 115 115 GLN HG2 H 2.277 0.006 2 1143 115 115 GLN HG3 H 2.277 0.006 2 1144 115 115 GLN CA C 56.065 0.131 1 1145 115 115 GLN CB C 29.517 0.197 1 1146 115 115 GLN CG C 33.738 0.097 1 1147 115 115 GLN N N 121.340 0.083 1 1148 116 116 LYS H H 8.239 0.007 1 1149 116 116 LYS HA H 4.190 0.008 1 1150 116 116 LYS HB2 H 1.720 0.009 2 1151 116 116 LYS HB3 H 1.665 0.008 2 1152 116 116 LYS HG2 H 1.359 0.015 2 1153 116 116 LYS HG3 H 1.359 0.015 2 1154 116 116 LYS HD2 H 1.602 0.002 2 1155 116 116 LYS HD3 H 1.602 0.002 2 1156 116 116 LYS HE2 H 2.913 0.004 2 1157 116 116 LYS HE3 H 2.913 0.004 2 1158 116 116 LYS CA C 56.336 0.221 1 1159 116 116 LYS CB C 33.131 0.043 1 1160 116 116 LYS CG C 24.747 0.055 1 1161 116 116 LYS CD C 29.078 0.057 1 1162 116 116 LYS CE C 42.129 0.057 1 1163 116 116 LYS N N 122.701 0.087 1 1164 117 117 ALA H H 8.221 0.009 1 1165 117 117 ALA HA H 4.238 0.004 1 1166 117 117 ALA HB H 1.304 0.012 1 1167 117 117 ALA CA C 52.538 0.064 1 1168 117 117 ALA CB C 19.140 0.136 1 1169 117 117 ALA N N 125.024 0.060 1 1170 118 118 VAL H H 8.044 0.007 1 1171 118 118 VAL HA H 3.976 0.008 1 1172 118 118 VAL HB H 1.979 0.009 1 1173 118 118 VAL HG1 H 0.850 0.006 1 1174 118 118 VAL HG2 H 0.865 0.005 1 1175 118 118 VAL CA C 62.506 0.129 1 1176 118 118 VAL CB C 32.914 0.220 1 1177 118 118 VAL CG1 C 20.843 0.008 2 1178 118 118 VAL CG2 C 21.131 0.097 2 1179 118 118 VAL N N 119.586 0.029 1 1180 119 119 GLN H H 8.351 0.010 1 1181 119 119 GLN HA H 4.242 0.010 1 1182 119 119 GLN HB2 H 2.018 0.003 2 1183 119 119 GLN HB3 H 1.938 0.007 2 1184 119 119 GLN HG2 H 2.282 0.010 2 1185 119 119 GLN HG3 H 2.282 0.010 2 1186 119 119 GLN HE21 H 7.471 0.008 2 1187 119 119 GLN HE22 H 6.810 0.004 2 1188 119 119 GLN CA C 56.076 0.098 1 1189 119 119 GLN CB C 29.543 0.267 1 1190 119 119 GLN CG C 33.767 0.030 1 1191 119 119 GLN N N 123.994 0.053 1 1192 119 119 GLN NE2 N 112.474 0.055 1 1193 120 120 GLN H H 8.415 0.009 1 1194 120 120 GLN HA H 4.226 0.017 1 1195 120 120 GLN HB2 H 2.033 0.015 2 1196 120 120 GLN HB3 H 1.950 0.008 2 1197 120 120 GLN HG2 H 2.295 0.015 2 1198 120 120 GLN HG3 H 2.295 0.015 2 1199 120 120 GLN HE21 H 7.446 0.010 2 1200 120 120 GLN HE22 H 6.813 0.004 2 1201 120 120 GLN CA C 56.283 0.140 1 1202 120 120 GLN CB C 29.575 0.253 1 1203 120 120 GLN CG C 33.751 0.020 1 1204 120 120 GLN N N 122.052 0.061 1 1205 120 120 GLN NE2 N 112.499 0.037 1 1206 121 121 SER H H 8.308 0.008 1 1207 121 121 SER HA H 4.350 0.002 1 1208 121 121 SER HB2 H 3.800 0.006 2 1209 121 121 SER HB3 H 3.800 0.006 2 1210 121 121 SER CA C 58.662 0.107 1 1211 121 121 SER CB C 63.771 0.114 1 1212 121 121 SER N N 116.851 0.056 1 1213 122 122 MET H H 8.305 0.009 1 1214 122 122 MET HA H 4.450 0.004 1 1215 122 122 MET HB2 H 2.054 0.022 2 1216 122 122 MET HB3 H 1.943 0.005 2 1217 122 122 MET HG2 H 2.538 0.011 2 1218 122 122 MET HG3 H 2.458 0.008 2 1219 122 122 MET HE H 2.012 0.000 1 1220 122 122 MET CA C 55.510 0.062 1 1221 122 122 MET CB C 32.796 0.090 1 1222 122 122 MET CG C 32.046 0.039 1 1223 122 122 MET CE C 16.893 0.000 1 1224 122 122 MET N N 122.049 0.051 1 1225 123 123 LEU H H 8.121 0.006 1 1226 123 123 LEU HA H 4.334 0.014 1 1227 123 123 LEU HB2 H 1.570 0.004 2 1228 123 123 LEU HB3 H 1.570 0.004 2 1229 123 123 LEU HD1 H 0.787 0.003 1 1230 123 123 LEU HD2 H 0.851 0.004 1 1231 123 123 LEU CA C 55.269 0.108 1 1232 123 123 LEU CB C 42.366 0.044 1 1233 123 123 LEU CG C 26.891 0.014 1 1234 123 123 LEU CD1 C 23.163 0.088 2 1235 123 123 LEU CD2 C 25.049 0.125 2 1236 123 123 LEU N N 123.282 0.089 1 1237 124 124 SER H H 7.793 0.004 1 1238 124 124 SER HA H 4.178 0.008 1 1239 124 124 SER HB2 H 3.758 0.002 2 1240 124 124 SER HB3 H 3.758 0.002 2 1241 124 124 SER CA C 59.892 0.020 1 1242 124 124 SER CB C 64.881 0.022 1 1243 124 124 SER N N 121.994 0.072 1 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details 'Derived from the file: /home/ovee/ovee/aria/062810/peaks_run/run1/data/N15/N15.ppm' loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-13C FILTERED NOESY' '3D 1H-15N FILTERED NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Glutaminase L peptide' _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 1 161 1 LYS HA H 4.016 0.000 1 2 161 1 LYS HB2 H 1.794 0.014 1 3 161 1 LYS HB3 H 1.794 0.014 1 4 161 1 LYS HG2 H 1.381 0.014 1 5 161 1 LYS HG3 H 1.381 0.014 1 6 161 1 LYS HD2 H 1.641 0.013 1 7 161 1 LYS HD3 H 1.641 0.013 1 8 162 2 GLU HA H 4.266 0.009 1 9 162 2 GLU HB2 H 1.968 0.010 1 10 162 2 GLU HB3 H 1.843 0.001 1 11 162 2 GLU HG2 H 2.192 0.006 1 12 162 2 GLU HG3 H 2.192 0.006 1 13 163 3 ASN H H 8.620 0.002 1 14 163 3 ASN HA H 4.666 0.010 1 15 163 3 ASN HB2 H 2.791 0.006 1 16 163 3 ASN HB3 H 2.669 0.013 1 17 163 3 ASN HD21 H 7.560 0.005 1 18 163 3 ASN HD22 H 6.869 0.010 1 19 164 4 LEU H H 8.306 0.003 1 20 164 4 LEU HA H 4.262 0.005 1 21 164 4 LEU HB2 H 1.565 0.004 1 22 164 4 LEU HB3 H 1.565 0.004 1 23 164 4 LEU HG H 1.537 0.003 1 24 164 4 LEU HD1 H 0.791 0.009 1 25 164 4 LEU HD2 H 0.842 0.010 1 26 165 5 GLU H H 8.381 0.004 1 27 165 5 GLU HA H 4.196 0.000 1 28 165 5 GLU HB2 H 1.960 0.009 1 29 165 5 GLU HB3 H 1.838 0.000 1 30 165 5 GLU HG2 H 2.189 0.008 1 31 165 5 GLU HG3 H 2.189 0.008 1 32 166 6 SER H H 8.146 0.023 1 33 166 6 SER HA H 4.351 0.014 1 34 166 6 SER HB2 H 3.770 0.010 1 35 166 6 SER HB3 H 3.770 0.010 1 36 167 7 MET H H 8.318 0.001 1 37 167 7 MET HA H 4.476 0.003 1 38 167 7 MET HB2 H 2.050 0.014 1 39 167 7 MET HB3 H 1.952 0.035 1 40 167 7 MET HG2 H 2.525 0.000 1 41 167 7 MET HG3 H 2.442 0.011 1 42 167 7 MET HE H 2.152 0.010 1 43 168 8 VAL H H 7.592 0.005 1 44 168 8 VAL HA H 3.979 0.007 1 45 168 8 VAL HB H 1.985 0.007 1 46 168 8 VAL HG1 H 0.790 0.007 1 47 168 8 VAL HG2 H 0.813 0.006 1 stop_ save_