data_17254 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Promiscuous Binding at the Crossroads of Numerous Cancer Pathways: Insight from the Binding of GIP with Glutaminase L ; _BMRB_accession_number 17254 _BMRB_flat_file_name bmr17254.str _Entry_type original _Submission_date 2010-10-13 _Accession_date 2010-10-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'GIP/Glutaminase L complex' 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 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 723 "13C chemical shifts" 502 "15N chemical shifts" 131 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 17255 'GIP/Glutaminase L peptide complex' stop_ _Original_release_date 2010-10-13 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 apo' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GIP $Glutaminase_Interacting_Protein_3 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 . _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 . 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 UNP O14907-1 TAX1BP3 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Glutaminase_Interacting_Protein_3 Human 9606 Eukaryota Metazoa Homo sapiens TAX1BP3 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' . Escherichia coli BL21(DE3) pLysS pET-3c/GIP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Glutaminase_Interacting_Protein_3 . mM 0.5 1 '[U-99% 13C; U-99% 15N]' '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' 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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 273 . K 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 C 13 protons ppm 4.73 internal indirect . . . 0.251449530 water H 1 protons ppm 4.73 internal direct . . . 1.0 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 _Saveframe_category assigned_chemical_shifts _Details 'Derived from the file: /home/ovee/aria/GIP/peaks_run/run1/data/15N/15N.ppm' loop_ _Software_label $Aria stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D C(CO)NH' '3D HN(CO)CA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D 1H-13C 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 GIP _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 HA H 4.054 0.014 1 2 1 1 MET HB2 H 2.012 0.004 2 3 1 1 MET HB3 H 1.862 0.015 2 4 1 1 MET HG2 H 2.169 0.000 2 5 1 1 MET HG3 H 2.169 0.000 2 6 1 1 MET HE H 1.987 0.015 1 7 1 1 MET C C 177.041 0.000 1 8 1 1 MET CA C 51.058 0.343 1 9 1 1 MET CG C 34.178 0.000 1 10 1 1 MET CE C 24.553 0.065 1 11 2 2 SER H H 8.170 0.005 1 12 2 2 SER HA H 4.348 0.013 1 13 2 2 SER HB2 H 3.712 0.008 2 14 2 2 SER HB3 H 3.712 0.008 2 15 2 2 SER C C 174.058 0.011 1 16 2 2 SER CA C 58.303 0.122 1 17 2 2 SER CB C 63.868 0.110 1 18 2 2 SER N N 121.533 0.059 1 19 3 3 TYR H H 8.125 0.004 1 20 3 3 TYR HA H 4.561 0.006 1 21 3 3 TYR HB2 H 2.956 0.009 2 22 3 3 TYR HB3 H 2.846 0.020 2 23 3 3 TYR HD1 H 7.006 0.015 3 24 3 3 TYR HD2 H 7.006 0.015 3 25 3 3 TYR HE1 H 6.738 0.008 3 26 3 3 TYR HE2 H 6.738 0.008 3 27 3 3 TYR C C 174.731 0.086 1 28 3 3 TYR CA C 57.946 0.130 1 29 3 3 TYR CB C 38.884 0.095 1 30 3 3 TYR CD1 C 133.117 0.000 3 31 3 3 TYR CE1 C 118.111 0.039 3 32 3 3 TYR N N 122.382 0.086 1 33 4 4 ILE H H 8.015 0.017 1 34 4 4 ILE HA H 4.274 0.012 1 35 4 4 ILE HB H 1.626 0.010 1 36 4 4 ILE HG12 H 1.363 0.012 2 37 4 4 ILE HG13 H 0.993 0.007 2 38 4 4 ILE HG2 H 0.776 0.009 1 39 4 4 ILE HD1 H 0.737 0.004 1 40 4 4 ILE C C 173.509 0.000 1 41 4 4 ILE CA C 57.896 0.146 1 42 4 4 ILE CB C 39.192 0.165 1 43 4 4 ILE CG1 C 26.835 0.138 1 44 4 4 ILE CG2 C 16.956 0.142 1 45 4 4 ILE CD1 C 12.588 0.086 1 46 4 4 ILE N N 127.482 0.376 1 47 5 5 PRO HA H 4.183 0.009 1 48 5 5 PRO HB2 H 2.244 0.013 2 49 5 5 PRO HB3 H 1.853 0.014 2 50 5 5 PRO HG2 H 1.984 0.006 2 51 5 5 PRO HG3 H 1.908 0.009 2 52 5 5 PRO HD2 H 3.620 0.000 2 53 5 5 PRO HD3 H 3.536 0.000 2 54 5 5 PRO C C 177.404 0.008 1 55 5 5 PRO CA C 63.439 0.075 1 56 5 5 PRO CB C 31.974 0.069 1 57 5 5 PRO CG C 27.338 0.045 1 58 5 5 PRO CD C 50.870 0.077 1 59 6 6 GLY H H 8.423 0.007 1 60 6 6 GLY HA2 H 3.953 0.006 2 61 6 6 GLY HA3 H 3.792 0.017 1 62 6 6 GLY C C 174.082 0.002 1 63 6 6 GLY CA C 45.146 0.100 1 64 7 7 GLN H H 7.986 0.007 1 65 7 7 GLN HA H 4.585 0.009 1 66 7 7 GLN HB2 H 2.045 0.006 2 67 7 7 GLN HB3 H 1.908 0.014 2 68 7 7 GLN HG2 H 2.282 0.014 2 69 7 7 GLN HG3 H 2.282 0.014 2 70 7 7 GLN HE21 H 7.517 0.004 2 71 7 7 GLN HE22 H 6.826 0.004 2 72 7 7 GLN C C 173.973 0.000 1 73 7 7 GLN CA C 53.522 0.154 1 74 7 7 GLN CB C 28.955 0.210 1 75 7 7 GLN CG C 33.526 0.127 1 76 7 7 GLN CD C 180.521 0.000 1 77 7 7 GLN NE2 N 112.403 0.227 1 78 8 8 PRO HA H 4.423 0.007 1 79 8 8 PRO HB2 H 2.225 0.010 2 80 8 8 PRO HB3 H 1.836 0.014 2 81 8 8 PRO HG2 H 1.961 0.004 2 82 8 8 PRO HG3 H 1.923 0.000 2 83 8 8 PRO HD2 H 3.750 0.006 2 84 8 8 PRO HD3 H 3.589 0.005 2 85 8 8 PRO C C 176.778 0.000 1 86 8 8 PRO CA C 63.117 0.181 1 87 8 8 PRO CB C 32.034 0.063 1 88 8 8 PRO CG C 27.453 0.080 1 89 8 8 PRO CD C 50.580 0.044 1 90 9 9 VAL H H 8.296 0.004 1 91 9 9 VAL HA H 4.172 0.008 1 92 9 9 VAL HB H 2.018 0.009 1 93 9 9 VAL HG1 H 0.893 0.006 1 94 9 9 VAL HG2 H 0.893 0.006 1 95 9 9 VAL C C 176.386 0.000 1 96 9 9 VAL CA C 62.342 0.349 1 97 9 9 VAL CB C 32.781 0.227 1 98 9 9 VAL CG1 C 20.775 0.185 2 99 9 9 VAL N N 120.566 0.079 1 100 10 10 THR H H 8.235 0.011 1 101 10 10 THR HA H 4.321 0.007 1 102 10 10 THR HB H 4.157 0.005 1 103 10 10 THR HG2 H 1.124 0.008 1 104 10 10 THR C C 173.499 0.000 1 105 10 10 THR CA C 61.590 0.080 1 106 10 10 THR CB C 69.954 0.114 1 107 10 10 THR CG2 C 21.537 0.048 1 108 10 10 THR N N 117.806 0.101 1 109 11 11 ALA H H 8.073 0.006 1 110 11 11 ALA HA H 4.540 0.007 1 111 11 11 ALA HB H 1.262 0.006 1 112 11 11 ALA C C 174.666 0.000 1 113 11 11 ALA CA C 52.007 0.120 1 114 11 11 ALA CB C 19.875 0.174 1 115 11 11 ALA N N 126.558 0.059 1 116 12 12 VAL H H 8.484 0.012 1 117 12 12 VAL HA H 4.204 0.007 1 118 12 12 VAL HB H 1.984 0.012 1 119 12 12 VAL HG1 H 0.852 0.016 1 120 12 12 VAL HG2 H 0.852 0.016 1 121 12 12 VAL C C 174.990 0.000 1 122 12 12 VAL CA C 61.618 0.065 1 123 12 12 VAL CB C 33.104 0.453 1 124 12 12 VAL CG1 C 20.922 0.145 2 125 12 12 VAL N N 120.498 0.138 1 126 13 13 VAL H H 8.118 0.008 1 127 13 13 VAL HA H 4.843 0.013 1 128 13 13 VAL HB H 1.817 0.019 1 129 13 13 VAL HG1 H 0.769 0.012 1 130 13 13 VAL HG2 H 0.817 0.004 1 131 13 13 VAL C C 176.141 0.000 1 132 13 13 VAL CA C 60.986 0.147 1 133 13 13 VAL CB C 33.144 0.108 1 134 13 13 VAL CG1 C 21.551 0.036 2 135 13 13 VAL CG2 C 20.761 0.033 2 136 13 13 VAL N N 124.007 0.110 1 137 14 14 GLN H H 9.054 0.017 1 138 14 14 GLN HA H 4.614 0.013 1 139 14 14 GLN HB2 H 1.592 0.014 2 140 14 14 GLN HB3 H 1.769 0.012 2 141 14 14 GLN HG2 H 2.045 0.008 2 142 14 14 GLN HG3 H 2.014 0.008 2 143 14 14 GLN HE21 H 7.124 0.007 2 144 14 14 GLN HE22 H 6.719 0.012 2 145 14 14 GLN C C 173.870 0.000 1 146 14 14 GLN CA C 53.934 0.071 1 147 14 14 GLN CB C 32.143 0.104 1 148 14 14 GLN CG C 33.046 0.148 1 149 14 14 GLN CD C 179.198 0.015 1 150 14 14 GLN N N 124.757 0.104 1 151 14 14 GLN NE2 N 110.972 0.081 1 152 15 15 ARG H H 8.602 0.019 1 153 15 15 ARG HA H 5.036 0.009 1 154 15 15 ARG HB2 H 1.732 0.012 1 155 15 15 ARG HB3 H 1.618 0.022 1 156 15 15 ARG HG2 H 1.493 0.018 1 157 15 15 ARG HG3 H 1.390 0.029 1 158 15 15 ARG HD2 H 3.089 0.020 1 159 15 15 ARG HD3 H 3.089 0.020 1 160 15 15 ARG HE H 7.172 0.000 1 161 15 15 ARG C C 176.081 0.000 1 162 15 15 ARG CA C 55.278 0.077 1 163 15 15 ARG CB C 31.198 0.119 1 164 15 15 ARG CG C 27.710 0.196 1 165 15 15 ARG CD C 43.277 0.176 1 166 15 15 ARG N N 123.970 0.074 1 167 16 16 VAL H H 8.694 0.005 1 168 16 16 VAL HA H 4.304 0.013 1 169 16 16 VAL HB H 1.640 0.009 1 170 16 16 VAL HG1 H 0.593 0.010 1 171 16 16 VAL HG2 H 0.640 0.013 1 172 16 16 VAL C C 173.773 0.000 1 173 16 16 VAL CA C 61.220 0.141 1 174 16 16 VAL CB C 35.353 0.098 1 175 16 16 VAL CG1 C 20.673 0.122 2 176 16 16 VAL CG2 C 21.548 0.058 2 177 16 16 VAL N N 124.820 0.096 1 178 17 17 GLU H H 9.160 0.017 1 179 17 17 GLU HA H 4.939 0.012 1 180 17 17 GLU HB2 H 1.907 0.012 1 181 17 17 GLU HB3 H 1.907 0.012 1 182 17 17 GLU HG2 H 1.920 0.008 1 183 17 17 GLU HG3 H 1.764 0.006 1 184 17 17 GLU C C 173.810 0.000 1 185 17 17 GLU CA C 55.088 0.119 1 186 17 17 GLU CB C 31.524 0.058 1 187 17 17 GLU CG C 37.513 0.055 1 188 17 17 GLU N N 129.391 0.194 1 189 18 18 ILE H H 8.830 0.006 1 190 18 18 ILE HA H 4.134 0.011 1 191 18 18 ILE HB H 1.780 0.016 1 192 18 18 ILE HG12 H 1.451 0.013 1 193 18 18 ILE HG13 H 1.451 0.013 1 194 18 18 ILE HG2 H 0.779 0.012 1 195 18 18 ILE HD1 H 0.707 0.007 1 196 18 18 ILE C C 174.777 0.000 1 197 18 18 ILE CA C 60.643 0.163 1 198 18 18 ILE CB C 40.096 0.062 1 199 18 18 ILE CG1 C 25.828 0.000 1 200 18 18 ILE CG2 C 17.090 0.058 1 201 18 18 ILE CD1 C 15.700 0.019 1 202 18 18 ILE N N 124.847 0.356 1 203 19 19 HIS H H 8.856 0.014 1 204 19 19 HIS HA H 4.745 0.012 1 205 19 19 HIS HB2 H 3.157 0.018 2 206 19 19 HIS HB3 H 3.104 0.016 2 207 19 19 HIS HD2 H 7.170 0.009 1 208 19 19 HIS HE1 H 8.299 0.004 1 209 19 19 HIS C C 173.997 0.000 1 210 19 19 HIS CA C 54.532 0.092 1 211 19 19 HIS CB C 28.489 0.119 1 212 19 19 HIS CD2 C 119.487 0.024 1 213 19 19 HIS CE1 C 136.510 0.040 1 214 19 19 HIS N N 128.321 0.263 1 215 20 20 LYS H H 8.545 0.011 1 216 20 20 LYS HA H 4.019 0.008 1 217 20 20 LYS HB2 H 2.117 0.009 1 218 20 20 LYS HB3 H 2.117 0.009 1 219 20 20 LYS HG2 H 1.550 0.010 1 220 20 20 LYS HG3 H 1.550 0.010 1 221 20 20 LYS HE2 H 3.139 0.003 1 222 20 20 LYS HE3 H 3.139 0.003 1 223 20 20 LYS C C 175.603 0.000 1 224 20 20 LYS CA C 57.826 0.121 1 225 20 20 LYS CB C 35.025 0.000 1 226 20 20 LYS N N 123.322 0.146 1 227 21 21 LEU H H 8.155 0.007 1 228 21 21 LEU HA H 4.535 0.024 1 229 21 21 LEU HB2 H 2.006 0.001 2 230 21 21 LEU HB3 H 2.006 0.001 2 231 21 21 LEU HG H 1.190 0.004 1 232 21 21 LEU HD1 H 0.885 0.032 1 233 21 21 LEU HD2 H 0.885 0.032 1 234 21 21 LEU C C 175.742 0.000 1 235 21 21 LEU CA C 53.469 0.032 1 236 21 21 LEU CB C 37.528 0.000 1 237 21 21 LEU N N 122.807 0.047 1 238 22 22 ARG H H 8.739 0.019 1 239 22 22 ARG HA H 4.728 0.013 1 240 22 22 ARG HB2 H 1.764 0.004 1 241 22 22 ARG HB3 H 1.611 0.003 1 242 22 22 ARG HG2 H 1.458 0.014 1 243 22 22 ARG HG3 H 1.458 0.014 1 244 22 22 ARG HD2 H 3.201 0.004 1 245 22 22 ARG HD3 H 3.085 0.011 1 246 22 22 ARG HE H 7.348 0.007 1 247 22 22 ARG C C 175.822 0.000 1 248 22 22 ARG CA C 56.008 0.088 1 249 22 22 ARG CB C 30.409 0.134 1 250 22 22 ARG CG C 27.531 0.096 1 251 22 22 ARG CD C 43.082 0.115 1 252 22 22 ARG N N 126.951 0.142 1 253 23 23 GLN H H 8.593 0.016 1 254 23 23 GLN HA H 4.477 0.010 1 255 23 23 GLN HB2 H 1.935 0.010 2 256 23 23 GLN HB3 H 1.727 0.015 2 257 23 23 GLN HG2 H 2.153 0.005 2 258 23 23 GLN HG3 H 2.153 0.005 2 259 23 23 GLN HE21 H 7.468 0.020 2 260 23 23 GLN HE22 H 6.799 0.024 2 261 23 23 GLN C C 175.431 0.000 1 262 23 23 GLN CA C 54.863 0.238 1 263 23 23 GLN CB C 30.434 0.096 1 264 23 23 GLN CG C 33.911 0.177 1 265 23 23 GLN CD C 180.314 0.000 1 266 23 23 GLN N N 128.950 0.159 1 267 23 23 GLN NE2 N 111.693 0.134 1 268 24 24 GLY H H 9.009 0.021 1 269 24 24 GLY HA2 H 3.597 0.005 2 270 24 24 GLY HA3 H 3.961 0.010 1 271 24 24 GLY C C 174.958 0.000 1 272 24 24 GLY CA C 46.981 0.085 1 273 24 24 GLY N N 117.269 0.084 1 274 25 25 GLU H H 9.063 0.021 1 275 25 25 GLU HA H 4.228 0.012 1 276 25 25 GLU HB2 H 2.153 0.003 1 277 25 25 GLU HB3 H 1.795 0.007 1 278 25 25 GLU HG2 H 2.223 0.006 1 279 25 25 GLU HG3 H 2.178 0.007 1 280 25 25 GLU C C 175.972 0.000 1 281 25 25 GLU CA C 56.387 0.132 1 282 25 25 GLU CB C 29.895 0.069 1 283 25 25 GLU CG C 36.111 0.138 1 284 25 25 GLU N N 126.350 0.062 1 285 26 26 ASN H H 8.000 0.016 1 286 26 26 ASN HA H 4.790 0.014 1 287 26 26 ASN HB2 H 2.824 0.011 2 288 26 26 ASN HB3 H 2.648 0.008 2 289 26 26 ASN HD21 H 7.631 0.025 2 290 26 26 ASN HD22 H 7.023 0.018 2 291 26 26 ASN C C 173.634 0.000 1 292 26 26 ASN CA C 52.577 0.147 1 293 26 26 ASN CB C 41.154 0.186 1 294 26 26 ASN CG C 176.558 0.011 1 295 26 26 ASN N N 117.979 0.062 1 296 26 26 ASN ND2 N 114.416 0.250 1 297 27 27 LEU H H 8.348 0.017 1 298 27 27 LEU HA H 4.898 0.011 1 299 27 27 LEU HB2 H 1.585 0.006 2 300 27 27 LEU HB3 H 1.585 0.006 2 301 27 27 LEU HG H 1.458 0.004 1 302 27 27 LEU HD1 H 1.156 0.008 1 303 27 27 LEU HD2 H 1.156 0.008 1 304 27 27 LEU C C 176.417 0.000 1 305 27 27 LEU CA C 52.631 0.137 1 306 27 27 LEU CB C 41.098 0.000 1 307 27 27 LEU N N 122.555 0.249 1 308 28 28 ILE H H 9.382 0.007 1 309 28 28 ILE HA H 4.206 0.012 1 310 28 28 ILE HB H 1.973 0.013 1 311 28 28 ILE HG12 H 1.429 0.012 1 312 28 28 ILE HG13 H 1.429 0.012 1 313 28 28 ILE HG2 H 0.848 0.011 1 314 28 28 ILE HD1 H 0.738 0.012 1 315 28 28 ILE C C 175.951 0.000 1 316 28 28 ILE CA C 60.342 0.105 1 317 28 28 ILE CB C 39.788 0.097 1 318 28 28 ILE CG2 C 17.767 0.038 1 319 28 28 ILE CD1 C 12.913 0.228 1 320 28 28 ILE N N 125.200 0.041 1 321 29 29 LEU H H 8.479 0.009 1 322 29 29 LEU HA H 4.191 0.002 1 323 29 29 LEU HB2 H 2.207 0.000 2 324 29 29 LEU HB3 H 2.207 0.000 2 325 29 29 LEU HG H 1.471 0.005 1 326 29 29 LEU HD1 H 0.694 0.003 1 327 29 29 LEU HD2 H 0.694 0.003 1 328 29 29 LEU CA C 60.290 0.124 1 329 29 29 LEU CB C 39.885 0.000 1 330 29 29 LEU N N 125.190 0.100 1 331 30 30 GLY H H 8.105 0.013 1 332 30 30 GLY HA2 H 4.147 0.021 2 333 30 30 GLY HA3 H 3.955 0.009 1 334 30 30 GLY C C 175.420 0.000 1 335 30 30 GLY CA C 45.440 0.121 1 336 30 30 GLY N N 101.065 0.083 1 337 31 31 PHE H H 7.368 0.013 1 338 31 31 PHE HA H 5.178 0.008 1 339 31 31 PHE HB2 H 2.933 0.008 2 340 31 31 PHE HB3 H 2.544 0.026 2 341 31 31 PHE C C 172.251 0.000 1 342 31 31 PHE CA C 56.738 0.151 1 343 31 31 PHE CB C 40.304 0.000 1 344 31 31 PHE N N 115.927 0.067 1 345 32 32 SER H H 8.478 0.006 1 346 32 32 SER HA H 4.762 0.013 1 347 32 32 SER HB2 H 3.888 0.007 2 348 32 32 SER HB3 H 3.508 0.018 2 349 32 32 SER C C 173.334 0.000 1 350 32 32 SER CA C 56.879 0.094 1 351 32 32 SER CB C 65.859 0.101 1 352 32 32 SER N N 114.993 0.099 1 353 33 33 ILE H H 8.410 0.011 1 354 33 33 ILE HA H 5.701 0.014 1 355 33 33 ILE HB H 1.831 0.010 1 356 33 33 ILE HG12 H 1.363 0.012 1 357 33 33 ILE HG13 H 1.363 0.012 1 358 33 33 ILE HG2 H 0.768 0.009 1 359 33 33 ILE HD1 H 0.336 0.008 1 360 33 33 ILE C C 175.618 0.000 1 361 33 33 ILE CA C 58.866 0.221 1 362 33 33 ILE CB C 43.721 0.045 1 363 33 33 ILE CG1 C 25.547 0.328 1 364 33 33 ILE CG2 C 20.198 0.073 1 365 33 33 ILE CD1 C 14.791 0.039 1 366 33 33 ILE N N 113.297 0.084 1 367 34 34 GLY H H 9.260 0.008 1 368 34 34 GLY HA2 H 4.635 0.026 2 369 34 34 GLY HA3 H 3.627 0.008 1 370 34 34 GLY C C 172.247 0.000 1 371 34 34 GLY CA C 43.631 0.051 1 372 34 34 GLY N N 109.829 0.507 1 373 35 35 GLY H H 8.548 0.009 1 374 35 35 GLY HA2 H 5.269 0.012 2 375 35 35 GLY HA3 H 3.884 0.017 1 376 35 35 GLY C C 174.137 0.000 1 377 35 35 GLY CA C 44.268 0.088 1 378 35 35 GLY N N 106.944 0.091 1 379 36 36 GLY H H 6.664 0.016 1 380 36 36 GLY HA2 H 4.693 0.015 2 381 36 36 GLY HA3 H 3.978 0.012 1 382 36 36 GLY C C 177.680 0.000 1 383 36 36 GLY CA C 43.807 0.078 1 384 36 36 GLY N N 105.448 0.110 1 385 37 37 ILE H H 8.497 0.017 1 386 37 37 ILE HA H 4.124 0.012 1 387 37 37 ILE HB H 2.041 0.010 1 388 37 37 ILE HG12 H 1.282 0.010 2 389 37 37 ILE HG13 H 0.905 0.217 2 390 37 37 ILE HG2 H 0.961 0.009 1 391 37 37 ILE HD1 H 0.764 0.007 1 392 37 37 ILE C C 175.326 0.000 1 393 37 37 ILE CA C 64.610 0.112 1 394 37 37 ILE CB C 37.810 0.220 1 395 37 37 ILE CG1 C 26.088 0.068 1 396 37 37 ILE CG2 C 17.973 0.087 1 397 37 37 ILE CD1 C 13.746 0.063 1 398 37 37 ILE N N 114.741 0.197 1 399 38 38 ASP H H 9.781 0.004 1 400 38 38 ASP HA H 4.631 0.015 1 401 38 38 ASP HB2 H 2.930 0.007 1 402 38 38 ASP HB3 H 2.575 0.006 1 403 38 38 ASP C C 175.329 0.000 1 404 38 38 ASP CA C 52.637 0.101 1 405 38 38 ASP CB C 39.794 0.078 1 406 38 38 ASP N N 117.982 0.084 1 407 39 39 GLN H H 7.383 0.003 1 408 39 39 GLN HA H 4.432 0.009 1 409 39 39 GLN HB2 H 1.788 0.014 2 410 39 39 GLN HB3 H 1.788 0.014 2 411 39 39 GLN HG2 H 2.249 0.002 2 412 39 39 GLN HG3 H 2.120 0.016 2 413 39 39 GLN HE21 H 7.113 0.006 2 414 39 39 GLN HE22 H 6.750 0.006 2 415 39 39 GLN C C 175.123 0.000 1 416 39 39 GLN CA C 53.809 0.135 1 417 39 39 GLN CB C 30.204 0.126 1 418 39 39 GLN CG C 33.853 0.040 1 419 39 39 GLN CD C 179.971 0.007 1 420 39 39 GLN N N 119.074 0.269 1 421 39 39 GLN NE2 N 113.998 0.115 1 422 40 40 ASP H H 8.620 0.007 1 423 40 40 ASP HA H 4.838 0.010 1 424 40 40 ASP HB2 H 2.621 0.014 1 425 40 40 ASP HB3 H 2.793 0.012 1 426 40 40 ASP C C 176.434 0.000 1 427 40 40 ASP CA C 51.380 0.083 1 428 40 40 ASP CB C 41.544 0.144 1 429 40 40 ASP N N 123.108 0.075 1 430 41 41 PRO HA H 4.565 0.013 1 431 41 41 PRO HB2 H 2.166 0.012 2 432 41 41 PRO HB3 H 1.903 0.007 2 433 41 41 PRO HG2 H 2.019 0.005 2 434 41 41 PRO HG3 H 1.875 0.002 2 435 41 41 PRO HD2 H 4.081 0.009 2 436 41 41 PRO HD3 H 4.049 0.011 2 437 41 41 PRO C C 178.338 0.000 1 438 41 41 PRO CA C 64.346 0.068 1 439 41 41 PRO CB C 31.943 0.070 1 440 41 41 PRO CG C 26.957 0.066 1 441 41 41 PRO CD C 51.031 0.103 1 442 42 42 SER H H 8.411 0.006 1 443 42 42 SER HA H 4.150 0.008 1 444 42 42 SER HB2 H 3.892 0.009 2 445 42 42 SER HB3 H 3.892 0.009 2 446 42 42 SER C C 175.292 0.000 1 447 42 42 SER CA C 61.065 0.114 1 448 42 42 SER CB C 62.997 0.129 1 449 42 42 SER N N 115.249 0.137 1 450 43 43 GLN H H 7.592 0.004 1 451 43 43 GLN HA H 4.200 0.006 1 452 43 43 GLN HB2 H 2.288 0.002 2 453 43 43 GLN HB3 H 1.872 0.023 2 454 43 43 GLN HG2 H 2.267 0.014 2 455 43 43 GLN HG3 H 2.267 0.014 2 456 43 43 GLN HE21 H 7.452 0.003 2 457 43 43 GLN HE22 H 6.772 0.005 2 458 43 43 GLN C C 174.995 0.000 1 459 43 43 GLN CA C 54.837 0.100 1 460 43 43 GLN CB C 28.770 0.168 1 461 43 43 GLN CG C 33.649 0.050 1 462 43 43 GLN N N 118.424 0.117 1 463 43 43 GLN NE2 N 113.049 0.071 1 464 44 44 ASN H H 7.229 0.008 1 465 44 44 ASN HA H 4.758 0.013 1 466 44 44 ASN HB2 H 2.722 0.013 2 467 44 44 ASN HB3 H 3.095 0.010 2 468 44 44 ASN C C 174.149 0.000 1 469 44 44 ASN CA C 49.940 0.086 1 470 44 44 ASN CB C 38.914 0.113 1 471 44 44 ASN N N 119.643 0.119 1 472 45 45 PRO HA H 4.146 0.009 1 473 45 45 PRO HB2 H 1.871 0.007 2 474 45 45 PRO HB3 H 1.033 0.009 2 475 45 45 PRO HG2 H 1.590 0.010 2 476 45 45 PRO HG3 H 0.892 0.012 2 477 45 45 PRO HD2 H 3.920 0.011 2 478 45 45 PRO HD3 H 3.451 0.011 2 479 45 45 PRO C C 176.973 0.000 1 480 45 45 PRO CA C 63.394 0.086 1 481 45 45 PRO CB C 31.815 0.109 1 482 45 45 PRO CG C 25.836 0.151 1 483 45 45 PRO CD C 50.421 0.042 1 484 46 46 PHE H H 7.591 0.006 1 485 46 46 PHE HA H 4.347 0.032 1 486 46 46 PHE HB2 H 2.242 0.008 2 487 46 46 PHE HB3 H 3.125 0.008 2 488 46 46 PHE C C 174.993 0.000 1 489 46 46 PHE CA C 57.466 0.183 1 490 46 46 PHE CB C 34.214 0.000 1 491 46 46 PHE N N 115.856 0.103 1 492 47 47 SER H H 6.803 0.006 1 493 47 47 SER HA H 4.194 0.006 1 494 47 47 SER HB2 H 3.882 0.014 2 495 47 47 SER HB3 H 3.558 0.005 2 496 47 47 SER C C 175.363 0.000 1 497 47 47 SER CA C 56.830 0.119 1 498 47 47 SER CB C 63.808 0.108 1 499 47 47 SER N N 112.150 0.122 1 500 48 48 GLU H H 8.996 0.005 1 501 48 48 GLU HA H 4.124 0.018 1 502 48 48 GLU HB2 H 2.012 0.008 1 503 48 48 GLU HB3 H 1.946 0.019 1 504 48 48 GLU HG2 H 2.275 0.032 1 505 48 48 GLU HG3 H 2.193 0.015 1 506 48 48 GLU C C 176.307 0.000 1 507 48 48 GLU CA C 57.980 0.082 1 508 48 48 GLU CB C 30.314 0.120 1 509 48 48 GLU CG C 36.446 0.116 1 510 48 48 GLU N N 124.463 0.074 1 511 49 49 ASP H H 7.961 0.012 1 512 49 49 ASP HA H 4.566 0.006 1 513 49 49 ASP HB2 H 2.890 0.015 1 514 49 49 ASP HB3 H 2.658 0.007 1 515 49 49 ASP C C 176.656 0.000 1 516 49 49 ASP CA C 52.844 0.131 1 517 49 49 ASP CB C 41.534 0.396 1 518 49 49 ASP N N 117.472 0.145 1 519 50 50 LYS H H 8.454 0.008 1 520 50 50 LYS HA H 4.191 0.010 1 521 50 50 LYS HB2 H 1.892 0.024 1 522 50 50 LYS HB3 H 1.892 0.024 1 523 50 50 LYS HG2 H 1.704 0.000 1 524 50 50 LYS HG3 H 1.704 0.000 1 525 50 50 LYS HD2 H 1.426 0.010 1 526 50 50 LYS HD3 H 1.426 0.010 1 527 50 50 LYS C C 176.387 0.000 1 528 50 50 LYS CA C 56.481 0.094 1 529 50 50 LYS CB C 30.466 0.126 1 530 50 50 LYS CG C 24.361 0.024 1 531 50 50 LYS CD C 29.706 0.041 1 532 50 50 LYS N N 120.286 0.068 1 533 51 51 THR H H 8.386 0.018 1 534 51 51 THR HA H 4.333 0.009 1 535 51 51 THR HB H 4.321 0.006 1 536 51 51 THR HG2 H 1.115 0.004 1 537 51 51 THR C C 174.700 0.010 1 538 51 51 THR CA C 61.667 0.030 1 539 51 51 THR CB C 69.950 0.150 1 540 51 51 THR CG2 C 21.564 0.101 1 541 51 51 THR N N 108.627 0.141 1 542 52 52 ASP H H 7.619 0.011 1 543 52 52 ASP HA H 4.494 0.018 1 544 52 52 ASP HB2 H 3.138 0.009 1 545 52 52 ASP HB3 H 2.776 0.020 1 546 52 52 ASP C C 176.844 0.023 1 547 52 52 ASP CA C 54.645 0.131 1 548 52 52 ASP CB C 41.523 0.114 1 549 52 52 ASP N N 122.291 0.081 1 550 53 53 LYS H H 8.771 0.007 1 551 53 53 LYS HA H 4.621 0.008 1 552 53 53 LYS HB2 H 2.172 0.031 1 553 53 53 LYS HB3 H 2.172 0.031 1 554 53 53 LYS HG2 H 1.379 0.007 1 555 53 53 LYS HG3 H 1.379 0.007 1 556 53 53 LYS HD2 H 1.610 0.011 1 557 53 53 LYS HD3 H 1.610 0.011 1 558 53 53 LYS HE2 H 3.079 0.000 1 559 53 53 LYS HE3 H 3.079 0.000 1 560 53 53 LYS C C 176.922 0.000 1 561 53 53 LYS CA C 56.139 0.218 1 562 53 53 LYS CB C 32.121 0.125 1 563 53 53 LYS N N 129.103 0.247 1 564 54 54 GLY H H 8.734 0.006 1 565 54 54 GLY HA2 H 3.545 0.012 2 566 54 54 GLY HA3 H 4.137 0.015 1 567 54 54 GLY C C 172.307 0.000 1 568 54 54 GLY CA C 45.208 0.082 1 569 54 54 GLY N N 106.524 0.106 1 570 55 55 ILE H H 9.016 0.005 1 571 55 55 ILE HA H 4.780 0.014 1 572 55 55 ILE HB H 2.086 0.013 1 573 55 55 ILE HG12 H 1.272 0.018 2 574 55 55 ILE HG13 H 1.131 0.029 2 575 55 55 ILE HG2 H 0.729 0.006 1 576 55 55 ILE HD1 H 0.455 0.014 1 577 55 55 ILE C C 174.992 0.000 1 578 55 55 ILE CA C 57.592 0.219 1 579 55 55 ILE CB C 35.815 0.262 1 580 55 55 ILE CG2 C 18.546 0.023 1 581 55 55 ILE CD1 C 8.457 0.092 1 582 55 55 ILE N N 120.479 0.062 1 583 56 56 TYR H H 8.788 0.017 1 584 56 56 TYR HA H 5.419 0.009 1 585 56 56 TYR HB2 H 2.473 0.020 2 586 56 56 TYR HB3 H 2.473 0.020 2 587 56 56 TYR HD1 H 6.898 0.006 3 588 56 56 TYR HD2 H 6.898 0.006 3 589 56 56 TYR HE1 H 6.607 0.007 3 590 56 56 TYR HE2 H 6.607 0.007 3 591 56 56 TYR C C 175.689 0.000 1 592 56 56 TYR CA C 55.444 0.154 1 593 56 56 TYR CB C 42.810 0.200 1 594 56 56 TYR CD1 C 133.806 0.015 3 595 56 56 TYR CE1 C 117.699 0.078 3 596 56 56 TYR N N 124.570 0.423 1 597 57 57 VAL H H 8.764 0.020 1 598 57 57 VAL HA H 4.362 0.013 1 599 57 57 VAL HB H 2.134 0.009 1 600 57 57 VAL HG1 H 0.728 0.004 1 601 57 57 VAL HG2 H 0.750 0.007 1 602 57 57 VAL C C 176.841 0.000 1 603 57 57 VAL CA C 62.641 0.202 1 604 57 57 VAL CB C 32.109 0.159 1 605 57 57 VAL CG1 C 22.548 0.106 2 606 57 57 VAL CG2 C 21.981 0.286 2 607 57 57 VAL N N 121.119 0.064 1 608 58 58 THR H H 8.654 0.010 1 609 58 58 THR HA H 4.399 0.010 1 610 58 58 THR HB H 4.478 0.010 1 611 58 58 THR HG2 H 1.043 0.003 1 612 58 58 THR C C 175.144 0.000 1 613 58 58 THR CA C 62.131 0.268 1 614 58 58 THR CB C 69.162 0.136 1 615 58 58 THR CG2 C 21.221 0.049 1 616 58 58 THR N N 118.563 0.328 1 617 59 59 ARG H H 7.166 0.007 1 618 59 59 ARG HA H 4.346 0.010 1 619 59 59 ARG HB2 H 1.714 0.006 1 620 59 59 ARG HB3 H 1.646 0.012 1 621 59 59 ARG HG2 H 1.578 0.019 1 622 59 59 ARG HG3 H 1.497 0.014 1 623 59 59 ARG HD2 H 3.105 0.011 1 624 59 59 ARG HD3 H 3.105 0.011 1 625 59 59 ARG C C 175.017 0.733 1 626 59 59 ARG CA C 56.260 0.100 1 627 59 59 ARG CB C 34.149 0.071 1 628 59 59 ARG CG C 27.197 0.098 1 629 59 59 ARG CD C 43.252 0.063 1 630 59 59 ARG N N 119.725 0.138 1 631 60 60 VAL H H 8.469 0.010 1 632 60 60 VAL HA H 4.316 0.012 1 633 60 60 VAL HB H 1.831 0.011 1 634 60 60 VAL HG1 H 0.775 0.011 1 635 60 60 VAL HG2 H 0.534 0.010 1 636 60 60 VAL C C 175.300 0.000 1 637 60 60 VAL CA C 62.063 0.217 1 638 60 60 VAL CB C 34.950 0.258 1 639 60 60 VAL CG1 C 21.696 0.074 2 640 60 60 VAL CG2 C 22.037 0.094 2 641 60 60 VAL N N 122.993 0.084 1 642 61 61 SER H H 8.112 0.006 1 643 61 61 SER HA H 4.278 0.009 1 644 61 61 SER HB2 H 3.875 0.010 2 645 61 61 SER HB3 H 3.653 0.005 2 646 61 61 SER C C 175.357 0.000 1 647 61 61 SER CA C 59.246 0.217 1 648 61 61 SER CB C 62.928 0.100 1 649 61 61 SER N N 122.681 0.071 1 650 62 62 GLU H H 9.447 0.010 1 651 62 62 GLU HA H 4.163 0.028 1 652 62 62 GLU HB2 H 1.982 0.005 1 653 62 62 GLU HB3 H 2.015 0.015 1 654 62 62 GLU HG2 H 2.359 0.030 1 655 62 62 GLU HG3 H 2.292 0.029 1 656 62 62 GLU C C 178.129 0.000 1 657 62 62 GLU CA C 58.275 0.096 1 658 62 62 GLU CB C 29.090 0.146 1 659 62 62 GLU CG C 36.193 0.165 1 660 62 62 GLU N N 131.457 0.210 1 661 63 63 GLY H H 9.619 0.006 1 662 63 63 GLY HA2 H 4.044 0.032 2 663 63 63 GLY HA3 H 3.679 0.010 1 664 63 63 GLY C C 174.146 0.000 1 665 63 63 GLY CA C 45.470 0.174 1 666 63 63 GLY N N 116.309 0.067 1 667 64 64 GLY H H 7.585 0.012 1 668 64 64 GLY HA2 H 4.396 0.012 2 669 64 64 GLY HA3 H 3.885 0.013 1 670 64 64 GLY C C 172.075 0.000 1 671 64 64 GLY CA C 45.323 0.091 1 672 64 64 GLY N N 105.751 0.197 1 673 65 65 PRO HA H 4.233 0.022 1 674 65 65 PRO HB2 H 2.550 0.007 2 675 65 65 PRO HB3 H 2.018 0.015 2 676 65 65 PRO HG2 H 1.995 0.018 2 677 65 65 PRO HG3 H 2.073 0.005 2 678 65 65 PRO HD2 H 3.664 0.010 2 679 65 65 PRO HD3 H 3.350 0.011 2 680 65 65 PRO C C 178.941 0.000 1 681 65 65 PRO CA C 64.883 0.057 1 682 65 65 PRO CB C 32.565 0.203 1 683 65 65 PRO CG C 27.896 0.069 1 684 65 65 PRO CD C 49.084 0.035 1 685 66 66 ALA H H 7.330 0.004 1 686 66 66 ALA HA H 4.088 0.019 1 687 66 66 ALA HB H 1.510 0.009 1 688 66 66 ALA C C 177.609 0.000 1 689 66 66 ALA CA C 54.231 0.077 1 690 66 66 ALA CB C 19.389 0.039 1 691 66 66 ALA N N 119.976 0.060 1 692 67 67 GLU H H 8.221 0.012 1 693 67 67 GLU HA H 3.874 0.011 1 694 67 67 GLU HB2 H 2.123 0.003 1 695 67 67 GLU HB3 H 2.063 0.014 1 696 67 67 GLU HG2 H 2.195 0.030 1 697 67 67 GLU HG3 H 2.038 0.018 1 698 67 67 GLU C C 181.181 0.000 1 699 67 67 GLU CA C 59.638 0.108 1 700 67 67 GLU CB C 30.025 0.123 1 701 67 67 GLU CG C 37.148 0.374 1 702 67 67 GLU N N 121.916 0.063 1 703 68 68 ILE H H 8.032 0.011 1 704 68 68 ILE HA H 3.739 0.012 1 705 68 68 ILE HB H 1.796 0.009 1 706 68 68 ILE HG12 H 1.526 0.006 2 707 68 68 ILE HG13 H 1.169 0.007 2 708 68 68 ILE HG2 H 0.897 0.009 1 709 68 68 ILE HD1 H 0.761 0.007 1 710 68 68 ILE C C 177.365 0.000 1 711 68 68 ILE CA C 64.314 0.184 1 712 68 68 ILE CB C 38.095 0.122 1 713 68 68 ILE CG1 C 28.864 0.054 1 714 68 68 ILE CG2 C 16.975 0.034 1 715 68 68 ILE CD1 C 13.227 0.137 1 716 68 68 ILE N N 119.497 0.363 1 717 69 69 ALA H H 7.125 0.007 1 718 69 69 ALA HA H 4.309 0.006 1 719 69 69 ALA HB H 1.464 0.010 1 720 69 69 ALA C C 177.401 0.000 1 721 69 69 ALA CA C 52.807 0.101 1 722 69 69 ALA CB C 21.222 0.062 1 723 69 69 ALA N N 119.680 0.072 1 724 70 70 GLY H H 7.570 0.019 1 725 70 70 GLY HA2 H 4.260 0.010 2 726 70 70 GLY HA3 H 3.679 0.017 1 727 70 70 GLY C C 174.456 0.000 1 728 70 70 GLY CA C 44.907 0.151 1 729 70 70 GLY N N 103.907 0.132 1 730 71 71 LEU H H 7.747 0.008 1 731 71 71 LEU HA H 3.769 0.010 1 732 71 71 LEU HB2 H 1.282 0.013 2 733 71 71 LEU HB3 H 1.282 0.013 2 734 71 71 LEU HG H 0.673 0.091 1 735 71 71 LEU HD1 H -0.289 0.006 1 736 71 71 LEU HD2 H -0.289 0.006 1 737 71 71 LEU C C 174.486 0.025 1 738 71 71 LEU CA C 55.195 0.144 1 739 71 71 LEU CB C 41.364 0.000 1 740 71 71 LEU CG C 27.019 0.000 1 741 71 71 LEU N N 123.521 0.099 1 742 72 72 GLN H H 8.436 0.007 1 743 72 72 GLN HA H 4.565 0.014 1 744 72 72 GLN HB2 H 1.857 0.028 2 745 72 72 GLN HB3 H 1.857 0.028 2 746 72 72 GLN HG2 H 2.177 0.008 2 747 72 72 GLN HG3 H 2.177 0.008 2 748 72 72 GLN HE21 H 7.280 0.017 2 749 72 72 GLN HE22 H 6.687 0.007 2 750 72 72 GLN C C 175.230 0.013 1 751 72 72 GLN CA C 54.012 0.234 1 752 72 72 GLN CB C 31.964 0.041 1 753 72 72 GLN CG C 33.562 0.248 1 754 72 72 GLN CD C 180.248 0.006 1 755 72 72 GLN N N 123.821 0.157 1 756 72 72 GLN NE2 N 110.860 0.107 1 757 73 73 ILE H H 8.402 0.009 1 758 73 73 ILE HA H 3.242 0.008 1 759 73 73 ILE HB H 1.562 0.011 1 760 73 73 ILE HG12 H 0.841 0.009 2 761 73 73 ILE HG13 H 1.404 0.008 2 762 73 73 ILE HG2 H 0.792 0.007 1 763 73 73 ILE HD1 H 0.960 0.009 1 764 73 73 ILE C C 177.196 0.000 1 765 73 73 ILE CA C 63.538 0.114 1 766 73 73 ILE CB C 38.014 0.143 1 767 73 73 ILE CG1 C 28.351 0.072 1 768 73 73 ILE CG2 C 17.977 0.118 1 769 73 73 ILE CD1 C 13.988 0.064 1 770 73 73 ILE N N 119.852 0.088 1 771 74 74 GLY H H 8.920 0.005 1 772 74 74 GLY HA2 H 3.846 0.011 2 773 74 74 GLY HA3 H 2.565 0.009 1 774 74 74 GLY C C 173.551 0.009 1 775 74 74 GLY CA C 44.655 0.116 1 776 74 74 GLY N N 116.672 0.190 1 777 75 75 ASP H H 7.615 0.006 1 778 75 75 ASP HA H 4.445 0.019 1 779 75 75 ASP HB2 H 2.439 0.005 1 780 75 75 ASP HB3 H 2.439 0.005 1 781 75 75 ASP C C 174.754 0.005 1 782 75 75 ASP CA C 55.718 0.045 1 783 75 75 ASP CB C 40.626 0.144 1 784 75 75 ASP N N 122.336 0.062 1 785 76 76 LYS H H 8.444 0.008 1 786 76 76 LYS HA H 4.348 0.015 1 787 76 76 LYS HB2 H 2.153 0.022 1 788 76 76 LYS HB3 H 2.153 0.022 1 789 76 76 LYS HG2 H 1.937 0.000 1 790 76 76 LYS HG3 H 1.937 0.000 1 791 76 76 LYS HD2 H 1.740 0.012 1 792 76 76 LYS HD3 H 1.740 0.012 1 793 76 76 LYS C C 176.773 0.000 1 794 76 76 LYS CA C 54.659 0.210 1 795 76 76 LYS CB C 33.946 0.085 1 796 76 76 LYS N N 123.369 0.153 1 797 77 77 ILE H H 8.695 0.008 1 798 77 77 ILE HA H 3.853 0.011 1 799 77 77 ILE HB H 1.510 0.014 1 800 77 77 ILE HG12 H 1.153 0.018 1 801 77 77 ILE HG13 H 1.153 0.018 1 802 77 77 ILE HG2 H 0.678 0.010 1 803 77 77 ILE HD1 H 0.697 0.027 1 804 77 77 ILE C C 174.243 0.000 1 805 77 77 ILE CA C 62.219 0.238 1 806 77 77 ILE CB C 37.871 0.107 1 807 77 77 ILE CG2 C 19.332 0.066 1 808 77 77 ILE CD1 C 13.642 0.275 1 809 77 77 ILE N N 125.789 0.066 1 810 78 78 MET H H 9.101 0.018 1 811 78 78 MET HA H 4.449 0.007 1 812 78 78 MET HB2 H 2.119 0.010 2 813 78 78 MET HB3 H 1.648 0.008 2 814 78 78 MET HG2 H 2.357 0.011 2 815 78 78 MET HG3 H 2.357 0.011 2 816 78 78 MET HE H 1.908 0.008 1 817 78 78 MET C C 177.971 0.000 1 818 78 78 MET CA C 55.524 0.048 1 819 78 78 MET CB C 32.469 0.229 1 820 78 78 MET CG C 31.375 0.030 1 821 78 78 MET CE C 16.220 0.014 1 822 78 78 MET N N 125.280 0.066 1 823 79 79 GLN H H 7.628 0.005 1 824 79 79 GLN HA H 5.237 0.009 1 825 79 79 GLN HB2 H 1.762 0.016 2 826 79 79 GLN HB3 H 1.828 0.017 2 827 79 79 GLN HG2 H 2.080 0.013 2 828 79 79 GLN HG3 H 2.008 0.013 2 829 79 79 GLN HE21 H 7.612 0.008 2 830 79 79 GLN HE22 H 6.701 0.004 2 831 79 79 GLN C C 176.886 0.000 1 832 79 79 GLN CA C 54.880 0.068 1 833 79 79 GLN CB C 35.022 0.087 1 834 79 79 GLN CG C 34.353 0.167 1 835 79 79 GLN CD C 179.161 0.011 1 836 79 79 GLN N N 116.831 0.146 1 837 79 79 GLN NE2 N 111.553 0.086 1 838 80 80 VAL H H 8.487 0.011 1 839 80 80 VAL HA H 4.606 0.019 1 840 80 80 VAL HB H 1.978 0.022 1 841 80 80 VAL HG1 H 0.866 0.009 1 842 80 80 VAL HG2 H 0.866 0.009 1 843 80 80 VAL C C 174.671 0.000 1 844 80 80 VAL CA C 60.612 0.325 1 845 80 80 VAL CB C 34.705 0.317 1 846 80 80 VAL CG2 C 22.254 0.105 2 847 80 80 VAL N N 120.584 0.162 1 848 81 81 ASN H H 9.703 0.004 1 849 81 81 ASN HA H 4.485 0.010 1 850 81 81 ASN HB2 H 3.265 0.018 2 851 81 81 ASN HB3 H 3.059 0.019 2 852 81 81 ASN HD21 H 7.448 0.008 2 853 81 81 ASN HD22 H 6.813 0.010 2 854 81 81 ASN C C 174.647 0.000 1 855 81 81 ASN CA C 54.365 0.120 1 856 81 81 ASN CB C 36.770 0.091 1 857 81 81 ASN CG C 177.786 0.019 1 858 81 81 ASN N N 127.611 0.080 1 859 81 81 ASN ND2 N 111.245 0.068 1 860 82 82 GLY H H 8.443 0.013 1 861 82 82 GLY HA2 H 3.988 0.015 2 862 82 82 GLY HA3 H 3.411 0.009 1 863 82 82 GLY C C 173.416 0.000 1 864 82 82 GLY CA C 45.189 0.108 1 865 82 82 GLY N N 102.442 0.146 1 866 83 83 TRP H H 8.367 0.006 1 867 83 83 TRP HA H 4.566 0.013 1 868 83 83 TRP HB2 H 3.265 0.007 2 869 83 83 TRP HB3 H 3.218 0.018 2 870 83 83 TRP HD1 H 7.347 0.007 1 871 83 83 TRP HE1 H 10.133 0.003 1 872 83 83 TRP HE3 H 7.556 0.154 1 873 83 83 TRP HZ2 H 7.418 0.009 1 874 83 83 TRP HZ3 H 7.051 0.002 1 875 83 83 TRP HH2 H 7.088 0.008 1 876 83 83 TRP C C 175.926 0.000 1 877 83 83 TRP CA C 56.726 0.203 1 878 83 83 TRP CB C 29.469 0.067 1 879 83 83 TRP CD1 C 128.059 0.024 1 880 83 83 TRP CE3 C 120.917 0.245 1 881 83 83 TRP CZ2 C 114.443 0.041 1 882 83 83 TRP CZ3 C 121.082 0.016 1 883 83 83 TRP CH2 C 124.323 0.144 1 884 83 83 TRP N N 123.318 0.199 1 885 83 83 TRP NE1 N 129.705 0.071 1 886 84 84 ASP H H 8.593 0.008 1 887 84 84 ASP HA H 4.445 0.011 1 888 84 84 ASP HB2 H 2.672 0.013 1 889 84 84 ASP HB3 H 2.643 0.009 1 890 84 84 ASP C C 176.543 0.000 1 891 84 84 ASP CA C 55.801 0.182 1 892 84 84 ASP CB C 41.902 0.065 1 893 84 84 ASP N N 125.959 0.146 1 894 85 85 MET H H 8.046 0.005 1 895 85 85 MET HA H 4.720 0.012 1 896 85 85 MET HB2 H 2.115 0.014 2 897 85 85 MET HB3 H 1.639 0.016 2 898 85 85 MET HG2 H 2.565 0.014 2 899 85 85 MET HG3 H 2.317 0.010 2 900 85 85 MET HE H 1.958 0.004 1 901 85 85 MET C C 176.746 0.000 1 902 85 85 MET CA C 54.155 0.064 1 903 85 85 MET CB C 33.284 0.055 1 904 85 85 MET CE C 18.930 0.014 1 905 85 85 MET N N 123.667 0.124 1 906 86 86 THR H H 8.510 0.006 1 907 86 86 THR HA H 4.195 0.019 1 908 86 86 THR HB H 4.165 0.011 1 909 86 86 THR HG2 H 1.342 0.007 1 910 86 86 THR C C 175.349 0.000 1 911 86 86 THR CA C 64.954 0.170 1 912 86 86 THR CB C 69.597 0.073 1 913 86 86 THR CG2 C 22.089 0.046 1 914 86 86 THR N N 115.987 0.156 1 915 87 87 MET H H 8.539 0.012 1 916 87 87 MET HA H 4.585 0.011 1 917 87 87 MET HB2 H 2.104 0.011 2 918 87 87 MET HB3 H 1.849 0.009 2 919 87 87 MET HG2 H 2.525 0.010 2 920 87 87 MET HG3 H 2.418 0.015 2 921 87 87 MET HE H 2.126 0.005 1 922 87 87 MET C C 174.638 0.000 1 923 87 87 MET CA C 54.364 0.098 1 924 87 87 MET CB C 32.291 0.127 1 925 87 87 MET CG C 32.317 0.091 1 926 87 87 MET CE C 23.105 0.038 1 927 87 87 MET N N 123.127 0.079 1 928 88 88 VAL H H 7.965 0.006 1 929 88 88 VAL HA H 4.873 0.014 1 930 88 88 VAL HB H 2.366 0.012 1 931 88 88 VAL HG1 H 0.890 0.010 1 932 88 88 VAL HG2 H 0.913 0.008 1 933 88 88 VAL C C 176.856 0.000 1 934 88 88 VAL CA C 59.058 0.076 1 935 88 88 VAL CB C 35.025 0.153 1 936 88 88 VAL CG1 C 18.861 0.065 2 937 88 88 VAL CG2 C 22.540 0.092 2 938 88 88 VAL N N 113.502 0.142 1 939 89 89 THR H H 8.506 0.010 1 940 89 89 THR HA H 4.381 0.010 1 941 89 89 THR HB H 4.097 0.024 1 942 89 89 THR HG2 H 1.224 0.012 1 943 89 89 THR C C 175.023 0.000 1 944 89 89 THR CA C 61.116 0.159 1 945 89 89 THR CB C 70.777 0.229 1 946 89 89 THR CG2 C 22.138 0.065 1 947 89 89 THR N N 112.612 0.127 1 948 90 90 HIS H H 9.989 0.014 1 949 90 90 HIS HA H 3.864 0.011 1 950 90 90 HIS HB2 H 3.546 0.011 2 951 90 90 HIS HB3 H 3.286 0.009 2 952 90 90 HIS HD2 H 6.868 0.006 1 953 90 90 HIS HE1 H 7.730 0.008 1 954 90 90 HIS C C 177.411 0.000 1 955 90 90 HIS CA C 61.701 0.073 1 956 90 90 HIS CB C 29.110 0.096 1 957 90 90 HIS CD2 C 124.364 0.184 1 958 90 90 HIS CE1 C 137.237 0.010 1 959 90 90 HIS N N 122.908 0.111 1 960 91 91 ASP H H 9.185 0.003 1 961 91 91 ASP HA H 4.301 0.010 1 962 91 91 ASP HB2 H 2.652 0.009 1 963 91 91 ASP HB3 H 2.410 0.007 1 964 91 91 ASP C C 178.552 0.000 1 965 91 91 ASP CA C 57.525 0.104 1 966 91 91 ASP CB C 41.698 0.110 1 967 91 91 ASP N N 115.990 0.144 1 968 92 92 GLN H H 7.808 0.005 1 969 92 92 GLN HA H 3.791 0.007 1 970 92 92 GLN HB2 H 2.361 0.002 2 971 92 92 GLN HB3 H 1.868 0.007 2 972 92 92 GLN HG2 H 2.380 0.022 2 973 92 92 GLN HG3 H 2.380 0.022 2 974 92 92 GLN HE21 H 7.456 0.004 2 975 92 92 GLN HE22 H 6.883 0.011 2 976 92 92 GLN C C 179.313 0.000 1 977 92 92 GLN CA C 58.899 0.086 1 978 92 92 GLN CB C 28.859 0.128 1 979 92 92 GLN CG C 34.801 0.090 1 980 92 92 GLN CD C 180.317 0.001 1 981 92 92 GLN N N 118.454 0.221 1 982 92 92 GLN NE2 N 111.173 0.163 1 983 93 93 ALA H H 7.967 0.011 1 984 93 93 ALA HA H 3.832 0.015 1 985 93 93 ALA HB H 1.269 0.015 1 986 93 93 ALA C C 178.754 0.000 1 987 93 93 ALA CA C 55.280 0.052 1 988 93 93 ALA CB C 18.986 0.090 1 989 93 93 ALA N N 121.707 0.147 1 990 94 94 ARG H H 8.258 0.014 1 991 94 94 ARG HA H 3.567 0.006 1 992 94 94 ARG HB2 H 1.833 0.011 1 993 94 94 ARG HB3 H 1.676 0.010 1 994 94 94 ARG HG2 H 1.563 0.011 1 995 94 94 ARG HG3 H 1.339 0.007 1 996 94 94 ARG HD2 H 3.182 0.004 1 997 94 94 ARG HD3 H 3.182 0.004 1 998 94 94 ARG C C 180.137 0.000 1 999 94 94 ARG CA C 59.887 0.094 1 1000 94 94 ARG CB C 29.895 0.075 1 1001 94 94 ARG CG C 27.187 0.145 1 1002 94 94 ARG CD C 43.276 0.000 1 1003 94 94 ARG N N 117.066 0.128 1 1004 95 95 LYS H H 8.410 0.005 1 1005 95 95 LYS HA H 3.720 0.019 1 1006 95 95 LYS HB2 H 1.755 0.009 1 1007 95 95 LYS HB3 H 1.650 0.016 1 1008 95 95 LYS HG2 H 1.469 0.008 1 1009 95 95 LYS HG3 H 1.258 0.013 1 1010 95 95 LYS HD2 H 1.508 0.055 1 1011 95 95 LYS HD3 H 1.508 0.055 1 1012 95 95 LYS HE2 H 2.831 0.011 1 1013 95 95 LYS HE3 H 2.831 0.011 1 1014 95 95 LYS C C 179.265 0.000 1 1015 95 95 LYS CA C 59.559 0.098 1 1016 95 95 LYS CB C 32.178 0.104 1 1017 95 95 LYS CG C 25.880 0.105 1 1018 95 95 LYS CD C 28.950 0.053 1 1019 95 95 LYS N N 120.092 0.135 1 1020 96 96 ARG H H 7.454 0.006 1 1021 96 96 ARG HA H 3.859 0.011 1 1022 96 96 ARG HB2 H 1.707 0.020 1 1023 96 96 ARG HB3 H 1.603 0.010 1 1024 96 96 ARG HG2 H 1.475 0.003 1 1025 96 96 ARG HG3 H 1.355 0.010 1 1026 96 96 ARG HD2 H 2.437 0.005 1 1027 96 96 ARG HD3 H 2.437 0.005 1 1028 96 96 ARG C C 178.665 0.000 1 1029 96 96 ARG CA C 57.470 0.126 1 1030 96 96 ARG CB C 29.387 0.139 1 1031 96 96 ARG CG C 26.337 0.090 1 1032 96 96 ARG CD C 42.469 0.040 1 1033 96 96 ARG N N 116.310 0.242 1 1034 97 97 LEU H H 7.602 0.013 1 1035 97 97 LEU HA H 3.999 0.007 1 1036 97 97 LEU HB2 H 2.433 0.010 2 1037 97 97 LEU HB3 H 2.433 0.010 2 1038 97 97 LEU HG H 1.351 0.020 1 1039 97 97 LEU HD1 H 1.025 0.011 1 1040 97 97 LEU HD2 H 1.025 0.011 1 1041 97 97 LEU C C 176.330 0.000 1 1042 97 97 LEU CA C 56.818 0.526 1 1043 97 97 LEU CB C 34.197 0.024 1 1044 97 97 LEU N N 117.299 0.137 1 1045 98 98 THR H H 7.185 0.015 1 1046 98 98 THR HA H 4.541 0.016 1 1047 98 98 THR HB H 4.253 0.008 1 1048 98 98 THR HG2 H 1.115 0.015 1 1049 98 98 THR C C 174.776 0.000 1 1050 98 98 THR CA C 60.281 0.121 1 1051 98 98 THR CB C 69.126 0.093 1 1052 98 98 THR CG2 C 22.632 0.290 1 1053 98 98 THR N N 103.957 0.523 1 1054 99 99 LYS H H 7.005 0.005 1 1055 99 99 LYS HA H 4.136 0.007 1 1056 99 99 LYS HB2 H 1.766 0.016 1 1057 99 99 LYS HB3 H 1.621 0.003 1 1058 99 99 LYS HG2 H 1.485 0.015 1 1059 99 99 LYS HG3 H 1.293 0.005 1 1060 99 99 LYS HD2 H 1.615 0.015 1 1061 99 99 LYS HD3 H 1.615 0.015 1 1062 99 99 LYS C C 178.407 0.000 1 1063 99 99 LYS CA C 57.649 0.074 1 1064 99 99 LYS CB C 31.969 0.169 1 1065 99 99 LYS CG C 24.827 0.108 1 1066 99 99 LYS CD C 28.933 0.000 1 1067 99 99 LYS N N 124.162 0.113 1 1068 100 100 ARG H H 8.693 0.016 1 1069 100 100 ARG HA H 3.902 0.012 1 1070 100 100 ARG HB2 H 1.828 0.010 1 1071 100 100 ARG HB3 H 1.828 0.010 1 1072 100 100 ARG HG2 H 1.713 0.010 1 1073 100 100 ARG HG3 H 1.678 0.007 1 1074 100 100 ARG HD2 H 3.213 0.003 1 1075 100 100 ARG HD3 H 3.213 0.003 1 1076 100 100 ARG C C 176.110 0.000 1 1077 100 100 ARG CA C 58.488 0.104 1 1078 100 100 ARG CB C 30.058 0.088 1 1079 100 100 ARG CG C 27.514 0.053 1 1080 100 100 ARG CD C 43.228 0.094 1 1081 100 100 ARG N N 127.484 0.378 1 1082 101 101 SER H H 7.597 0.015 1 1083 101 101 SER HA H 4.233 0.004 1 1084 101 101 SER HB2 H 4.064 0.007 2 1085 101 101 SER HB3 H 3.716 0.016 2 1086 101 101 SER C C 174.046 0.000 1 1087 101 101 SER CA C 58.167 0.139 1 1088 101 101 SER CB C 62.969 0.162 1 1089 101 101 SER N N 109.086 0.157 1 1090 102 102 GLU H H 7.165 0.007 1 1091 102 102 GLU HA H 4.503 0.016 1 1092 102 102 GLU HB2 H 1.748 0.007 1 1093 102 102 GLU HB3 H 1.748 0.007 1 1094 102 102 GLU HG2 H 2.144 0.005 1 1095 102 102 GLU HG3 H 2.076 0.011 1 1096 102 102 GLU C C 175.151 0.000 1 1097 102 102 GLU CA C 54.722 0.089 1 1098 102 102 GLU CB C 30.739 0.137 1 1099 102 102 GLU CG C 36.083 0.048 1 1100 102 102 GLU N N 121.519 0.137 1 1101 103 103 GLU H H 8.733 0.020 1 1102 103 103 GLU HA H 4.008 0.011 1 1103 103 103 GLU HB2 H 1.931 0.019 1 1104 103 103 GLU HB3 H 1.931 0.019 1 1105 103 103 GLU HG2 H 2.289 0.004 1 1106 103 103 GLU HG3 H 2.145 0.010 1 1107 103 103 GLU C C 174.747 0.000 1 1108 103 103 GLU CA C 57.945 0.093 1 1109 103 103 GLU CB C 30.339 0.233 1 1110 103 103 GLU CG C 37.076 0.115 1 1111 103 103 GLU N N 123.304 0.110 1 1112 104 104 VAL H H 7.589 0.018 1 1113 104 104 VAL HA H 4.821 0.015 1 1114 104 104 VAL HB H 1.704 0.011 1 1115 104 104 VAL HG1 H 0.481 0.005 1 1116 104 104 VAL HG2 H 0.508 0.008 1 1117 104 104 VAL C C 175.446 0.000 1 1118 104 104 VAL CA C 60.205 0.168 1 1119 104 104 VAL CB C 34.629 0.093 1 1120 104 104 VAL CG1 C 21.194 0.060 2 1121 104 104 VAL CG2 C 20.779 0.046 2 1122 104 104 VAL N N 117.592 0.102 1 1123 105 105 VAL H H 8.764 0.014 1 1124 105 105 VAL HA H 4.595 0.010 1 1125 105 105 VAL HB H 1.866 0.005 1 1126 105 105 VAL HG1 H 0.947 0.004 1 1127 105 105 VAL HG2 H 0.905 0.008 1 1128 105 105 VAL C C 173.303 0.000 1 1129 105 105 VAL CA C 59.725 0.117 1 1130 105 105 VAL CB C 34.292 0.130 1 1131 105 105 VAL CG1 C 21.267 0.193 2 1132 105 105 VAL CG2 C 22.733 0.077 2 1133 105 105 VAL N N 121.000 0.105 1 1134 106 106 ARG H H 8.842 0.018 1 1135 106 106 ARG HA H 4.724 0.010 1 1136 106 106 ARG HB2 H 1.839 0.016 1 1137 106 106 ARG HB3 H 1.792 0.028 1 1138 106 106 ARG HG2 H 1.514 0.016 1 1139 106 106 ARG HG3 H 1.345 0.009 1 1140 106 106 ARG HD2 H 2.898 0.007 1 1141 106 106 ARG HD3 H 2.381 0.004 1 1142 106 106 ARG C C 175.423 0.000 1 1143 106 106 ARG CA C 55.515 0.105 1 1144 106 106 ARG CB C 29.879 0.079 1 1145 106 106 ARG CG C 28.355 0.143 1 1146 106 106 ARG CD C 43.559 0.122 1 1147 106 106 ARG N N 126.175 0.223 1 1148 107 107 LEU H H 9.447 0.012 1 1149 107 107 LEU HA H 5.247 0.004 1 1150 107 107 LEU HB2 H 1.686 0.009 2 1151 107 107 LEU HB3 H 1.686 0.009 2 1152 107 107 LEU HG H 1.236 0.018 1 1153 107 107 LEU HD1 H 0.853 0.014 1 1154 107 107 LEU HD2 H 0.853 0.014 1 1155 107 107 LEU C C 176.451 0.000 1 1156 107 107 LEU CA C 53.338 0.040 1 1157 107 107 LEU CB C 41.631 0.000 1 1158 107 107 LEU CG C 25.912 0.065 1 1159 107 107 LEU N N 125.682 0.101 1 1160 108 108 LEU H H 7.906 0.007 1 1161 108 108 LEU HA H 5.037 0.022 1 1162 108 108 LEU HB2 H 1.369 0.006 2 1163 108 108 LEU HB3 H 1.369 0.006 2 1164 108 108 LEU HG H 1.097 0.008 1 1165 108 108 LEU HD1 H 0.709 0.012 1 1166 108 108 LEU HD2 H 0.709 0.012 1 1167 108 108 LEU C C 176.295 0.000 1 1168 108 108 LEU CA C 54.777 0.398 1 1169 108 108 LEU CB C 44.285 0.136 1 1170 108 108 LEU CG C 24.282 0.000 1 1171 108 108 LEU N N 123.684 0.105 1 1172 109 109 VAL H H 9.081 0.008 1 1173 109 109 VAL HA H 5.611 0.008 1 1174 109 109 VAL HB H 1.863 0.022 1 1175 109 109 VAL HG1 H 0.557 0.007 1 1176 109 109 VAL HG2 H 0.587 0.008 1 1177 109 109 VAL C C 174.671 0.000 1 1178 109 109 VAL CA C 58.007 0.080 1 1179 109 109 VAL CB C 35.316 0.250 1 1180 109 109 VAL CG1 C 18.316 0.045 2 1181 109 109 VAL CG2 C 21.324 0.066 2 1182 109 109 VAL N N 119.516 0.084 1 1183 110 110 THR H H 8.926 0.005 1 1184 110 110 THR HA H 5.106 0.007 1 1185 110 110 THR HB H 3.941 0.007 1 1186 110 110 THR HG2 H 1.072 0.012 1 1187 110 110 THR C C 173.001 0.000 1 1188 110 110 THR CA C 60.459 0.129 1 1189 110 110 THR CB C 70.979 0.090 1 1190 110 110 THR CG2 C 21.717 0.089 1 1191 110 110 THR N N 113.689 0.174 1 1192 111 111 ARG H H 8.732 0.006 1 1193 111 111 ARG HA H 4.767 0.015 1 1194 111 111 ARG HB2 H 1.862 0.014 1 1195 111 111 ARG HB3 H 1.525 0.009 1 1196 111 111 ARG HG2 H 1.503 0.013 1 1197 111 111 ARG HG3 H 1.421 0.011 1 1198 111 111 ARG HD2 H 2.982 0.012 1 1199 111 111 ARG HD3 H 2.928 0.014 1 1200 111 111 ARG C C 175.195 0.000 1 1201 111 111 ARG CA C 54.677 0.067 1 1202 111 111 ARG CB C 33.352 0.051 1 1203 111 111 ARG CG C 25.826 0.165 1 1204 111 111 ARG CD C 43.189 0.072 1 1205 111 111 ARG N N 125.719 0.136 1 1206 112 112 GLN H H 8.848 0.009 1 1207 112 112 GLN HA H 4.437 0.007 1 1208 112 112 GLN HB2 H 2.039 0.024 2 1209 112 112 GLN HB3 H 1.980 0.012 2 1210 112 112 GLN HG2 H 2.412 0.016 2 1211 112 112 GLN HG3 H 2.362 0.010 2 1212 112 112 GLN HE21 H 7.605 0.013 2 1213 112 112 GLN HE22 H 6.863 0.014 2 1214 112 112 GLN C C 176.206 0.075 1 1215 112 112 GLN CA C 55.931 0.166 1 1216 112 112 GLN CB C 29.528 0.201 1 1217 112 112 GLN CG C 33.905 0.167 1 1218 112 112 GLN CD C 180.088 0.008 1 1219 112 112 GLN N N 123.698 0.107 1 1220 112 112 GLN NE2 N 111.936 0.224 1 1221 113 113 SER H H 8.497 0.006 1 1222 113 113 SER HA H 4.372 0.008 1 1223 113 113 SER HB2 H 3.782 0.016 2 1224 113 113 SER HB3 H 3.782 0.016 2 1225 113 113 SER C C 174.299 0.152 1 1226 113 113 SER CA C 58.362 0.123 1 1227 113 113 SER CB C 63.861 0.088 1 1228 113 113 SER N N 117.066 0.102 1 1229 114 114 LEU H H 8.222 0.012 1 1230 114 114 LEU HA H 4.333 0.019 1 1231 114 114 LEU HB2 H 1.572 0.011 2 1232 114 114 LEU HB3 H 1.572 0.011 2 1233 114 114 LEU HD1 H 0.812 0.011 1 1234 114 114 LEU HD2 H 0.866 0.012 1 1235 114 114 LEU C C 175.995 0.000 1 1236 114 114 LEU CA C 55.191 0.097 1 1237 114 114 LEU CB C 42.341 0.063 1 1238 114 114 LEU CG C 27.057 0.000 1 1239 114 114 LEU CD1 C 24.635 0.000 2 1240 114 114 LEU CD2 C 24.635 0.000 2 1241 114 114 LEU N N 124.369 0.131 1 1242 115 115 GLN H H 8.300 0.008 1 1243 115 115 GLN HA H 4.223 0.015 1 1244 115 115 GLN HB2 H 2.023 0.013 2 1245 115 115 GLN HB3 H 1.918 0.017 2 1246 115 115 GLN HG2 H 2.298 0.007 2 1247 115 115 GLN HG3 H 2.298 0.007 2 1248 115 115 GLN HE21 H 7.511 0.008 2 1249 115 115 GLN C C 175.897 0.000 1 1250 115 115 GLN CA C 55.995 0.073 1 1251 115 115 GLN CB C 29.328 0.079 1 1252 115 115 GLN CG C 33.838 0.070 1 1253 115 115 GLN N N 121.367 0.141 1 1254 115 115 GLN NE2 N 112.635 0.025 1 1255 116 116 LYS H H 8.249 0.006 1 1256 116 116 LYS HA H 4.206 0.015 1 1257 116 116 LYS HB2 H 1.756 0.010 1 1258 116 116 LYS HB3 H 1.688 0.012 1 1259 116 116 LYS HG2 H 1.374 0.005 1 1260 116 116 LYS HG3 H 1.374 0.005 1 1261 116 116 LYS HD2 H 1.616 0.004 1 1262 116 116 LYS HD3 H 1.616 0.004 1 1263 116 116 LYS HE2 H 2.926 0.014 1 1264 116 116 LYS HE3 H 2.926 0.014 1 1265 116 116 LYS C C 176.281 0.000 1 1266 116 116 LYS CA C 56.326 0.109 1 1267 116 116 LYS CB C 33.063 0.079 1 1268 116 116 LYS CG C 24.705 0.054 1 1269 116 116 LYS CD C 29.179 0.242 1 1270 116 116 LYS CE C 42.599 0.000 1 1271 116 116 LYS N N 122.711 0.170 1 1272 117 117 ALA H H 8.237 0.015 1 1273 117 117 ALA HA H 4.263 0.008 1 1274 117 117 ALA HB H 1.313 0.011 1 1275 117 117 ALA C C 177.840 0.000 1 1276 117 117 ALA CA C 52.548 0.094 1 1277 117 117 ALA CB C 19.121 0.095 1 1278 117 117 ALA N N 125.141 0.267 1 1279 118 118 VAL H H 8.052 0.009 1 1280 118 118 VAL HA H 3.992 0.007 1 1281 118 118 VAL HB H 1.998 0.006 1 1282 118 118 VAL HG1 H 0.864 0.011 1 1283 118 118 VAL HG2 H 0.864 0.011 1 1284 118 118 VAL C C 175.808 0.000 1 1285 118 118 VAL CA C 62.454 0.093 1 1286 118 118 VAL CB C 32.845 0.114 1 1287 118 118 VAL CG1 C 20.981 0.202 2 1288 118 118 VAL N N 119.587 0.072 1 1289 119 119 GLN H H 8.358 0.011 1 1290 119 119 GLN HA H 4.257 0.009 1 1291 119 119 GLN HB2 H 2.035 0.004 2 1292 119 119 GLN HB3 H 1.967 0.014 2 1293 119 119 GLN HG2 H 2.303 0.009 2 1294 119 119 GLN HG3 H 2.303 0.009 2 1295 119 119 GLN HE21 H 7.468 0.005 2 1296 119 119 GLN HE22 H 6.811 0.010 2 1297 119 119 GLN C C 174.405 0.000 1 1298 119 119 GLN CA C 56.019 0.153 1 1299 119 119 GLN CB C 29.360 0.129 1 1300 119 119 GLN CG C 33.792 0.182 1 1301 119 119 GLN CD C 180.410 0.008 1 1302 119 119 GLN N N 124.129 0.348 1 1303 119 119 GLN NE2 N 112.419 0.107 1 1304 120 120 GLN H H 8.422 0.010 1 1305 120 120 GLN HA H 4.262 0.012 1 1306 120 120 GLN HB2 H 2.032 0.016 2 1307 120 120 GLN HB3 H 1.977 0.014 2 1308 120 120 GLN HG2 H 2.329 0.010 2 1309 120 120 GLN HG3 H 2.329 0.010 2 1310 120 120 GLN HE21 H 7.458 0.000 2 1311 120 120 GLN HE22 H 6.778 0.000 2 1312 120 120 GLN C C 175.928 0.000 1 1313 120 120 GLN CA C 56.204 0.112 1 1314 120 120 GLN CB C 29.475 0.105 1 1315 120 120 GLN CG C 33.779 0.000 1 1316 120 120 GLN CD C 180.187 0.030 1 1317 120 120 GLN N N 122.016 0.137 1 1318 120 120 GLN NE2 N 112.351 0.173 1 1319 121 121 SER H H 8.322 0.015 1 1320 121 121 SER HA H 4.366 0.013 1 1321 121 121 SER HB2 H 3.820 0.012 2 1322 121 121 SER HB3 H 3.820 0.012 2 1323 121 121 SER C C 177.038 0.000 1 1324 121 121 SER CA C 58.585 0.084 1 1325 121 121 SER CB C 63.750 0.049 1 1326 121 121 SER N N 116.821 0.110 1 1327 122 122 MET H H 8.314 0.005 1 1328 122 122 MET HA H 4.459 0.011 1 1329 122 122 MET HB2 H 2.075 0.009 2 1330 122 122 MET HB3 H 1.977 0.018 2 1331 122 122 MET HG2 H 2.557 0.003 2 1332 122 122 MET HG3 H 2.499 0.020 2 1333 122 122 MET HE H 2.040 0.000 1 1334 122 122 MET C C 175.929 0.000 1 1335 122 122 MET CA C 55.661 0.080 1 1336 122 122 MET CB C 32.817 0.039 1 1337 122 122 MET CE C 16.856 0.000 1 1338 122 122 MET N N 122.031 0.080 1 1339 123 123 LEU H H 8.128 0.013 1 1340 123 123 LEU HA H 4.357 0.006 1 1341 123 123 LEU HB2 H 1.586 0.018 2 1342 123 123 LEU HB3 H 1.586 0.018 2 1343 123 123 LEU HD1 H 0.838 0.037 1 1344 123 123 LEU HD2 H 0.838 0.037 1 1345 123 123 LEU C C 176.122 0.297 1 1346 123 123 LEU CA C 55.438 0.301 1 1347 123 123 LEU CB C 42.249 0.241 1 1348 123 123 LEU N N 123.409 0.248 1 1349 124 124 SER H H 7.801 0.010 1 1350 124 124 SER HA H 4.192 0.009 1 1351 124 124 SER HB2 H 3.774 0.007 2 1352 124 124 SER HB3 H 3.774 0.007 2 1353 124 124 SER C C 178.548 0.000 1 1354 124 124 SER CA C 59.900 0.053 1 1355 124 124 SER CB C 64.869 0.162 1 1356 124 124 SER N N 122.045 0.151 1 stop_ save_