data_15707 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the split PH domain from Phospholipase C gamma 2 ; _BMRB_accession_number 15707 _BMRB_flat_file_name bmr15707.str _Entry_type original _Submission_date 2008-04-02 _Accession_date 2008-04-02 _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 Harris Richard . . 2 Bunney Tom D. . 3 Katan Matilda . . 4 Driscoll Paul C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 718 "13C chemical shifts" 522 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-12-15 update BMRB 'complete entry citation' 2008-09-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'rac regulates its effector phospholipase Cgamma2 through interaction with a split pleckstrin homology domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18728011 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Walliser C. . . 2 Retlich M. . . 3 Harris R. . . 4 Everett K. L. . 5 Josephs M. B. . 6 Vatter P. . . 7 Esposito D. . . 8 Driscoll P. C. . 9 Katan M. . . 10 Gierschik P. . . 11 Bunney T. D. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 283 _Journal_issue 44 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 30351 _Page_last 30362 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'split PH domain from Phospholipase C gamma 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'split PH domain from Phospholipase C gamma 2' $split_PH_domain_from_Phospholipase_C_gamma_2 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_split_PH_domain_from_Phospholipase_C_gamma_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common split_PH_domain_from_Phospholipase_C_gamma_2 _Molecular_mass 14229.8 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; GGGSGGSKKDEHKQQGELYM WDSIDQKWTRHYCAIADAKL SFSDDIEQTMEEDNPLGSLC RGILDLNTYNVVKAPQGKNQ KSFVFILEPKQQGDPPVEFA TDRVEELFEWFQSIREITWK IDTK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLY 3 GLY 4 SER 5 GLY 6 GLY 7 SER 8 LYS 9 LYS 10 ASP 11 GLU 12 HIS 13 LYS 14 GLN 15 GLN 16 GLY 17 GLU 18 LEU 19 TYR 20 MET 21 TRP 22 ASP 23 SER 24 ILE 25 ASP 26 GLN 27 LYS 28 TRP 29 THR 30 ARG 31 HIS 32 TYR 33 CYS 34 ALA 35 ILE 36 ALA 37 ASP 38 ALA 39 LYS 40 LEU 41 SER 42 PHE 43 SER 44 ASP 45 ASP 46 ILE 47 GLU 48 GLN 49 THR 50 MET 51 GLU 52 GLU 53 ASP 54 ASN 55 PRO 56 LEU 57 GLY 58 SER 59 LEU 60 CYS 61 ARG 62 GLY 63 ILE 64 LEU 65 ASP 66 LEU 67 ASN 68 THR 69 TYR 70 ASN 71 VAL 72 VAL 73 LYS 74 ALA 75 PRO 76 GLN 77 GLY 78 LYS 79 ASN 80 GLN 81 LYS 82 SER 83 PHE 84 VAL 85 PHE 86 ILE 87 LEU 88 GLU 89 PRO 90 LYS 91 GLN 92 GLN 93 GLY 94 ASP 95 PRO 96 PRO 97 VAL 98 GLU 99 PHE 100 ALA 101 THR 102 ASP 103 ARG 104 VAL 105 GLU 106 GLU 107 LEU 108 PHE 109 GLU 110 TRP 111 PHE 112 GLN 113 SER 114 ILE 115 ARG 116 GLU 117 ILE 118 THR 119 TRP 120 LYS 121 ILE 122 ASP 123 THR 124 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2K2J "Nmr Solution Structure Of The Split Ph Domain From Phospholipase C Gamma 2" 100.00 124 100.00 100.00 3.66e-86 PDB 2W2W "Plcg2 Split Pleckstrin Homology (Ph) Domain" 100.00 124 98.39 100.00 5.55e-85 PDB 2W2X "Complex Of Rac2 And Plcg2 Spph Domain" 100.00 124 99.19 100.00 1.51e-85 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $split_PH_domain_from_Phospholipase_C_gamma_2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $split_PH_domain_from_Phospholipase_C_gamma_2 'recombinant technology' . Escherichia coli . pTriEx4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '25mM Na phosphate buffer; 150mM NaCl; 1mM EDTA; 5mM DTT; pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $split_PH_domain_from_Phospholipase_C_gamma_2 0.8-1.0 mM [U-15N] 'Na phosphate buffer' 25 mM . NaCl 150 mM . EDTA 1 mM . DTT 5 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '25mM Na phosphate buffer; 150mM NaCl; 1mM EDTA; 5mM DTT; pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $split_PH_domain_from_Phospholipase_C_gamma_2 0.8-1.0 mM '[U-13C; U-15N]' 'Na phosphate buffer' 25 mM . NaCl 150 mM . EDTA 1 mM . DTT 5 mM . stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-edited_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-edited_NOESY _Sample_label $sample_1 save_ save_3D_13C-edited_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-edited_NOESY _Sample_label $sample_2 save_ save_3D_13C-edited_aromatic_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-edited_aromatic_NOESY _Sample_label $sample_2 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' 150 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CNS stop_ loop_ _Experiment_label 3D_15N-edited_NOESY 3D_13C-edited_NOESY 3D_13C-edited_aromatic_NOESY stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'split PH domain from Phospholipase C gamma 2' _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 8 8 LYS C C 176.768 0.4 1 2 9 9 LYS H H 8.338 0.02 1 3 9 9 LYS C C 176.402 0.4 1 4 9 9 LYS N N 122.857 0.1 1 5 10 10 ASP H H 8.335 0.02 1 6 10 10 ASP HA H 4.562 0.02 1 7 10 10 ASP HB2 H 2.576 0.02 2 8 10 10 ASP HB3 H 2.679 0.02 2 9 10 10 ASP C C 176.123 0.4 1 10 10 10 ASP CA C 54.344 0.4 1 11 10 10 ASP CB C 41.227 0.4 1 12 10 10 ASP N N 121.507 0.1 1 13 11 11 GLU H H 8.231 0.02 1 14 11 11 GLU HA H 4.222 0.02 1 15 11 11 GLU HB2 H 1.857 0.02 2 16 11 11 GLU HB3 H 1.976 0.02 2 17 11 11 GLU HG2 H 2.117 0.02 2 18 11 11 GLU HG3 H 2.19 0.02 2 19 11 11 GLU CA C 56.356 0.4 1 20 11 11 GLU CB C 30.439 0.4 1 21 11 11 GLU CG C 36.19 0.4 1 22 11 11 GLU N N 121.321 0.1 1 23 12 12 HIS H H 8.431 0.02 1 24 12 12 HIS HA H 4.618 0.02 1 25 12 12 HIS HB2 H 3.056 0.02 2 26 12 12 HIS HB3 H 3.11 0.02 2 27 12 12 HIS HD2 H 7.02 0.02 1 28 12 12 HIS C C 174.98 0.4 1 29 12 12 HIS CA C 55.952 0.4 1 30 12 12 HIS CB C 30.058 0.4 1 31 12 12 HIS CD2 C 120.095 0.4 1 32 12 12 HIS N N 120.447 0.1 1 33 13 13 LYS H H 8.191 0.02 1 34 13 13 LYS HA H 4.355 0.02 1 35 13 13 LYS HB2 H 1.647 0.02 2 36 13 13 LYS HB3 H 1.696 0.02 2 37 13 13 LYS HD2 H 1.629 0.02 1 38 13 13 LYS HD3 H 1.629 0.02 1 39 13 13 LYS HE2 H 2.95 0.02 1 40 13 13 LYS HE3 H 2.95 0.02 1 41 13 13 LYS HG2 H 1.26 0.02 2 42 13 13 LYS HG3 H 1.344 0.02 2 43 13 13 LYS C C 175.327 0.4 1 44 13 13 LYS CA C 55.62 0.4 1 45 13 13 LYS CB C 33.729 0.4 1 46 13 13 LYS CD C 28.919 0.4 1 47 13 13 LYS CE C 41.971 0.4 1 48 13 13 LYS CG C 24.568 0.4 1 49 13 13 LYS N N 124.365 0.1 1 50 14 14 GLN H H 8.229 0.02 1 51 14 14 GLN HA H 4.037 0.02 1 52 14 14 GLN HB2 H 1.308 0.02 2 53 14 14 GLN HB3 H 1.657 0.02 2 54 14 14 GLN HE21 H 4.322 0.02 2 55 14 14 GLN HE22 H 6.762 0.02 2 56 14 14 GLN HG2 H 0.354 0.02 2 57 14 14 GLN HG3 H 1.23 0.02 2 58 14 14 GLN C C 173.432 0.4 1 59 14 14 GLN CA C 54.613 0.4 1 60 14 14 GLN CB C 29.096 0.4 1 61 14 14 GLN CG C 31.661 0.4 1 62 14 14 GLN N N 123.823 0.1 1 63 14 14 GLN NE2 N 109.67 0.1 1 64 15 15 GLN H H 7.896 0.02 1 65 15 15 GLN HA H 5.459 0.02 1 66 15 15 GLN HB2 H 2.232 0.02 2 67 15 15 GLN HB3 H 2.293 0.02 2 68 15 15 GLN HG2 H 2.301 0.02 2 69 15 15 GLN HG3 H 2.342 0.02 2 70 15 15 GLN C C 174.263 0.4 1 71 15 15 GLN CA C 54.506 0.4 1 72 15 15 GLN CB C 31.418 0.4 1 73 15 15 GLN CG C 32.177 0.4 1 74 15 15 GLN N N 121.452 0.1 1 75 16 16 GLY H H 8.795 0.02 1 76 16 16 GLY HA2 H 4.056 0.02 1 77 16 16 GLY HA3 H 4.801 0.02 1 78 16 16 GLY C C 171.456 0.4 1 79 16 16 GLY CA C 44.773 0.4 1 80 16 16 GLY N N 107.937 0.1 1 81 17 17 GLU H H 8.718 0.02 1 82 17 17 GLU HA H 5.22 0.02 1 83 17 17 GLU HB2 H 1.745 0.02 2 84 17 17 GLU HB3 H 2.011 0.02 2 85 17 17 GLU HG2 H 2.141 0.02 2 86 17 17 GLU HG3 H 2.43 0.02 2 87 17 17 GLU C C 176.562 0.4 1 88 17 17 GLU CA C 55.88 0.4 1 89 17 17 GLU CB C 30.995 0.4 1 90 17 17 GLU CG C 37.468 0.4 1 91 17 17 GLU N N 119.686 0.1 1 92 18 18 LEU H H 8.806 0.02 1 93 18 18 LEU HA H 4.652 0.02 1 94 18 18 LEU HB2 H 1.471 0.02 2 95 18 18 LEU HB3 H 1.664 0.02 2 96 18 18 LEU HD1 H -0.658 0.02 2 97 18 18 LEU HD2 H 0.069 0.02 2 98 18 18 LEU HG H 0.712 0.02 1 99 18 18 LEU C C 176.851 0.4 1 100 18 18 LEU CA C 53.786 0.4 1 101 18 18 LEU CB C 47.961 0.4 1 102 18 18 LEU CD1 C 23.81 0.4 2 103 18 18 LEU CD2 C 24.431 0.4 2 104 18 18 LEU CG C 27.101 0.4 1 105 18 18 LEU N N 122.158 0.1 1 106 19 19 TYR H H 8.833 0.02 1 107 19 19 TYR HA H 5.837 0.02 1 108 19 19 TYR HB2 H 2.588 0.02 2 109 19 19 TYR HB3 H 3.234 0.02 2 110 19 19 TYR HD1 H 6.818 0.02 3 111 19 19 TYR HD2 H 6.818 0.02 3 112 19 19 TYR HE1 H 6.812 0.02 3 113 19 19 TYR HE2 H 6.812 0.02 3 114 19 19 TYR C C 176.038 0.4 1 115 19 19 TYR CA C 56.75 0.4 1 116 19 19 TYR CB C 40.531 0.4 1 117 19 19 TYR CD1 C 133.305 0.4 1 118 19 19 TYR CD2 C 133.305 0.4 1 119 19 19 TYR CE1 C 118.689 0.4 1 120 19 19 TYR CE2 C 118.689 0.4 1 121 19 19 TYR N N 117.278 0.1 1 122 20 20 MET H H 9.743 0.02 1 123 20 20 MET HA H 5.207 0.02 1 124 20 20 MET HB2 H 1.331 0.02 2 125 20 20 MET HB3 H 1.686 0.02 2 126 20 20 MET HE H 2.084 0.02 1 127 20 20 MET HG2 H 1.579 0.02 2 128 20 20 MET HG3 H 1.734 0.02 2 129 20 20 MET C C 175.349 0.4 1 130 20 20 MET CA C 54.611 0.4 1 131 20 20 MET CB C 37.352 0.4 1 132 20 20 MET CE C 17.079 0.4 1 133 20 20 MET CG C 31.787 0.4 1 134 20 20 MET N N 120.128 0.1 1 135 21 21 TRP H H 8.142 0.02 1 136 21 21 TRP HA H 4.084 0.02 1 137 21 21 TRP HB2 H 1.402 0.02 2 138 21 21 TRP HB3 H 2.518 0.02 2 139 21 21 TRP HD1 H 6.652 0.02 1 140 21 21 TRP HE1 H 9.551 0.02 1 141 21 21 TRP HE3 H 6.261 0.02 1 142 21 21 TRP HZ2 H 6.93 0.02 1 143 21 21 TRP HZ3 H 6.597 0.02 1 144 21 21 TRP C C 174.752 0.4 1 145 21 21 TRP CA C 56.246 0.4 1 146 21 21 TRP CB C 29.682 0.4 1 147 21 21 TRP CD1 C 126.955 0.4 1 148 21 21 TRP CE3 C 120.756 0.4 1 149 21 21 TRP CZ2 C 113.3 0.4 1 150 21 21 TRP CZ3 C 123.724 0.4 1 151 21 21 TRP N N 126.799 0.1 1 152 21 21 TRP NE1 N 127.319 0.1 1 153 22 22 ASP H H 8.034 0.02 1 154 22 22 ASP HA H 4.417 0.02 1 155 22 22 ASP HB2 H 2.409 0.02 2 156 22 22 ASP HB3 H 2.581 0.02 2 157 22 22 ASP C C 175.814 0.4 1 158 22 22 ASP CA C 52.02 0.4 1 159 22 22 ASP CB C 41.748 0.4 1 160 22 22 ASP N N 129.313 0.1 1 161 23 23 SER H H 8.331 0.02 1 162 23 23 SER HA H 3.719 0.02 1 163 23 23 SER HB2 H 3.849 0.02 2 164 23 23 SER HB3 H 3.994 0.02 2 165 23 23 SER C C 175.145 0.4 1 166 23 23 SER CA C 59.732 0.4 1 167 23 23 SER CB C 63.304 0.4 1 168 23 23 SER N N 119.796 0.1 1 169 24 24 ILE H H 8.044 0.02 1 170 24 24 ILE HA H 3.849 0.02 1 171 24 24 ILE HB H 2.053 0.02 1 172 24 24 ILE HD1 H 0.788 0.02 1 173 24 24 ILE HG12 H 1.15 0.02 2 174 24 24 ILE HG13 H 1.472 0.02 2 175 24 24 ILE HG2 H 0.808 0.02 1 176 24 24 ILE C C 177.615 0.4 1 177 24 24 ILE CA C 63.257 0.4 1 178 24 24 ILE CB C 36.4 0.4 1 179 24 24 ILE CD1 C 11.445 0.4 1 180 24 24 ILE CG1 C 27.943 0.4 1 181 24 24 ILE CG2 C 16.816 0.4 1 182 24 24 ILE N N 124.085 0.1 1 183 25 25 ASP H H 7.641 0.02 1 184 25 25 ASP HA H 4.492 0.02 1 185 25 25 ASP HB2 H 2.106 0.02 2 186 25 25 ASP HB3 H 2.409 0.02 2 187 25 25 ASP C C 175.486 0.4 1 188 25 25 ASP CA C 54.313 0.4 1 189 25 25 ASP CB C 40.789 0.4 1 190 25 25 ASP N N 118.371 0.1 1 191 26 26 GLN H H 7.34 0.02 1 192 26 26 GLN HA H 2.828 0.02 1 193 26 26 GLN HB2 H 1.974 0.02 2 194 26 26 GLN HB3 H 2.204 0.02 2 195 26 26 GLN HE21 H 6.901 0.02 2 196 26 26 GLN HE22 H 7.734 0.02 2 197 26 26 GLN HG2 H 1.993 0.02 2 198 26 26 GLN HG3 H 2.136 0.02 2 199 26 26 GLN C C 173.882 0.4 1 200 26 26 GLN CA C 55.956 0.4 1 201 26 26 GLN CB C 25.07 0.4 1 202 26 26 GLN CG C 33.833 0.4 1 203 26 26 GLN N N 116.358 0.1 1 204 26 26 GLN NE2 N 113.73 0.1 1 205 27 27 LYS H H 6.283 0.02 1 206 27 27 LYS HA H 4.395 0.02 1 207 27 27 LYS HB2 H 1.593 0.02 1 208 27 27 LYS HB3 H 1.593 0.02 1 209 27 27 LYS HD2 H 1.539 0.02 1 210 27 27 LYS HD3 H 1.539 0.02 1 211 27 27 LYS HE2 H 2.862 0.02 1 212 27 27 LYS HE3 H 2.862 0.02 1 213 27 27 LYS HG2 H 0.978 0.02 1 214 27 27 LYS HG3 H 0.978 0.02 1 215 27 27 LYS C C 173.51 0.4 1 216 27 27 LYS CA C 54.164 0.4 1 217 27 27 LYS CB C 35.825 0.4 1 218 27 27 LYS CD C 29.245 0.4 1 219 27 27 LYS CE C 41.944 0.4 1 220 27 27 LYS CG C 23.56 0.4 1 221 27 27 LYS N N 114.611 0.1 1 222 28 28 TRP H H 8.751 0.02 1 223 28 28 TRP HA H 5.383 0.02 1 224 28 28 TRP HB2 H 3.108 0.02 1 225 28 28 TRP HB3 H 3.108 0.02 1 226 28 28 TRP HD1 H 7.528 0.02 1 227 28 28 TRP HE1 H 10.1 0.02 1 228 28 28 TRP HE3 H 7.302 0.02 1 229 28 28 TRP HH2 H 6.675 0.02 1 230 28 28 TRP HZ2 H 7.113 0.02 1 231 28 28 TRP HZ3 H 6.76 0.02 1 232 28 28 TRP C C 177.411 0.4 1 233 28 28 TRP CA C 55.957 0.4 1 234 28 28 TRP CB C 30.752 0.4 1 235 28 28 TRP CD1 C 128.406 0.4 1 236 28 28 TRP CE3 C 120.591 0.4 1 237 28 28 TRP CH2 C 123.874 0.4 1 238 28 28 TRP CZ2 C 114.862 0.4 1 239 28 28 TRP CZ3 C 123.615 0.4 1 240 28 28 TRP N N 121.52 0.1 1 241 28 28 TRP NE1 N 132.214 0.1 1 242 29 29 THR H H 9.413 0.02 1 243 29 29 THR HA H 4.852 0.02 1 244 29 29 THR HB H 4.23 0.02 1 245 29 29 THR HG2 H 1.195 0.02 1 246 29 29 THR C C 173.52 0.4 1 247 29 29 THR CA C 60.308 0.4 1 248 29 29 THR CB C 69.736 0.4 1 249 29 29 THR CG2 C 22.904 0.4 1 250 29 29 THR N N 117.059 0.1 1 251 30 30 ARG H H 9.117 0.02 1 252 30 30 ARG HA H 4.79 0.02 1 253 30 30 ARG HB2 H 1.54 0.02 2 254 30 30 ARG HB3 H 1.73 0.02 2 255 30 30 ARG HD2 H 2.831 0.02 2 256 30 30 ARG HD3 H 2.887 0.02 2 257 30 30 ARG HE H 7.455 0.02 1 258 30 30 ARG HG2 H 1.164 0.02 2 259 30 30 ARG HG3 H 1.23 0.02 2 260 30 30 ARG C C 174.447 0.4 1 261 30 30 ARG CA C 55.949 0.4 1 262 30 30 ARG CB C 33.388 0.4 1 263 30 30 ARG CD C 43.276 0.4 1 264 30 30 ARG CG C 27.7 0.4 1 265 30 30 ARG N N 126.027 0.1 1 266 31 31 HIS H H 9.011 0.02 1 267 31 31 HIS HA H 4.636 0.02 1 268 31 31 HIS HB2 H 2.537 0.02 2 269 31 31 HIS HB3 H 3.216 0.02 2 270 31 31 HIS C C 173.947 0.4 1 271 31 31 HIS CA C 55.185 0.4 1 272 31 31 HIS CB C 33.332 0.4 1 273 31 31 HIS N N 121.017 0.1 1 274 32 32 TYR H H 9.361 0.02 1 275 32 32 TYR HA H 4.745 0.02 1 276 32 32 TYR HB2 H 2.993 0.02 2 277 32 32 TYR HB3 H 3.076 0.02 2 278 32 32 TYR HD1 H 7.092 0.02 3 279 32 32 TYR HD2 H 7.092 0.02 3 280 32 32 TYR HE1 H 6.858 0.02 3 281 32 32 TYR HE2 H 6.858 0.02 3 282 32 32 TYR C C 176.298 0.4 1 283 32 32 TYR CA C 59.316 0.4 1 284 32 32 TYR CB C 39.341 0.4 1 285 32 32 TYR CD1 C 133.386 0.4 1 286 32 32 TYR CD2 C 133.386 0.4 1 287 32 32 TYR CE1 C 118.131 0.4 1 288 32 32 TYR CE2 C 118.131 0.4 1 289 32 32 TYR N N 124.44 0.1 1 290 33 33 CYS H H 8.75 0.02 1 291 33 33 CYS HA H 5.857 0.02 1 292 33 33 CYS HB2 H 2.619 0.02 2 293 33 33 CYS HB3 H 2.666 0.02 2 294 33 33 CYS C C 172.735 0.4 1 295 33 33 CYS CA C 57.108 0.4 1 296 33 33 CYS CB C 32.779 0.4 1 297 33 33 CYS N N 127.462 0.1 1 298 34 34 ALA H H 8.565 0.02 1 299 34 34 ALA HA H 5.29 0.02 1 300 34 34 ALA HB H 1.424 0.02 1 301 34 34 ALA C C 176.215 0.4 1 302 34 34 ALA CA C 51.773 0.4 1 303 34 34 ALA CB C 23.139 0.4 1 304 34 34 ALA N N 121.115 0.1 1 305 35 35 ILE H H 8.413 0.02 1 306 35 35 ILE HA H 5.275 0.02 1 307 35 35 ILE HB H 1.63 0.02 1 308 35 35 ILE HD1 H 0.759 0.02 1 309 35 35 ILE HG12 H 0.879 0.02 2 310 35 35 ILE HG13 H 1.79 0.02 2 311 35 35 ILE HG2 H 0.718 0.02 1 312 35 35 ILE C C 175.768 0.4 1 313 35 35 ILE CA C 60.105 0.4 1 314 35 35 ILE CB C 39.737 0.4 1 315 35 35 ILE CD1 C 14.431 0.4 1 316 35 35 ILE CG1 C 28.601 0.4 1 317 35 35 ILE CG2 C 17.298 0.4 1 318 35 35 ILE N N 120.176 0.1 1 319 36 36 ALA H H 8.666 0.02 1 320 36 36 ALA HA H 4.581 0.02 1 321 36 36 ALA HB H 1.378 0.02 1 322 36 36 ALA CA C 52.028 0.4 1 323 36 36 ALA CB C 21.365 0.4 1 324 36 36 ALA N N 129.732 0.1 1 325 37 37 ASP H H 9.379 0.02 1 326 37 37 ASP HA H 4.228 0.02 1 327 37 37 ASP HB2 H 2.633 0.02 2 328 37 37 ASP HB3 H 2.921 0.02 2 329 37 37 ASP C C 174.579 0.4 1 330 37 37 ASP CA C 55.822 0.4 1 331 37 37 ASP CB C 39.784 0.4 1 332 37 37 ASP N N 124.926 0.1 1 333 38 38 ALA H H 8.71 0.02 1 334 38 38 ALA HA H 3.911 0.02 1 335 38 38 ALA HB H 1.506 0.02 1 336 38 38 ALA C C 174.866 0.4 1 337 38 38 ALA CA C 53.04 0.4 1 338 38 38 ALA CB C 17.654 0.4 1 339 38 38 ALA N N 115.547 0.1 1 340 39 39 LYS H H 8.054 0.02 1 341 39 39 LYS HA H 5.247 0.02 1 342 39 39 LYS HB2 H 1.651 0.02 2 343 39 39 LYS HB3 H 2.038 0.02 2 344 39 39 LYS HD2 H 1.593 0.02 2 345 39 39 LYS HD3 H 1.736 0.02 2 346 39 39 LYS HE2 H 3.03 0.02 1 347 39 39 LYS HE3 H 3.03 0.02 1 348 39 39 LYS HG2 H 1.443 0.02 2 349 39 39 LYS HG3 H 1.624 0.02 2 350 39 39 LYS C C 175.201 0.4 1 351 39 39 LYS CA C 54.583 0.4 1 352 39 39 LYS CB C 34.824 0.4 1 353 39 39 LYS CD C 29.022 0.4 1 354 39 39 LYS CE C 42.364 0.4 1 355 39 39 LYS CG C 25.251 0.4 1 356 39 39 LYS N N 117.589 0.1 1 357 40 40 LEU H H 9.09 0.02 1 358 40 40 LEU HA H 5.353 0.02 1 359 40 40 LEU HB2 H 1.425 0.02 2 360 40 40 LEU HB3 H 1.897 0.02 2 361 40 40 LEU HD1 H 0.742 0.02 2 362 40 40 LEU HD2 H 0.79 0.02 2 363 40 40 LEU HG H 1.661 0.02 1 364 40 40 LEU C C 175.382 0.4 1 365 40 40 LEU CA C 53.987 0.4 1 366 40 40 LEU CB C 45.718 0.4 1 367 40 40 LEU CD1 C 26.683 0.4 2 368 40 40 LEU CD2 C 25.481 0.4 2 369 40 40 LEU CG C 29.036 0.4 1 370 40 40 LEU N N 126.3 0.1 1 371 41 41 SER H H 9.539 0.02 1 372 41 41 SER HA H 5.493 0.02 1 373 41 41 SER HB2 H 3.889 0.02 2 374 41 41 SER HB3 H 3.986 0.02 2 375 41 41 SER C C 173.435 0.4 1 376 41 41 SER CA C 56.816 0.4 1 377 41 41 SER CB C 65.706 0.4 1 378 41 41 SER N N 123.399 0.1 1 379 42 42 PHE H H 8.344 0.02 1 380 42 42 PHE HA H 5.888 0.02 1 381 42 42 PHE HB2 H 2.884 0.02 2 382 42 42 PHE HB3 H 3.017 0.02 2 383 42 42 PHE HD1 H 6.919 0.02 1 384 42 42 PHE HD2 H 6.919 0.02 1 385 42 42 PHE HE1 H 6.994 0.02 1 386 42 42 PHE HE2 H 6.994 0.02 1 387 42 42 PHE HZ H 7.178 0.02 1 388 42 42 PHE C C 175.198 0.4 1 389 42 42 PHE CA C 54.335 0.4 1 390 42 42 PHE CB C 43.36 0.4 1 391 42 42 PHE CD1 C 133.586 0.4 3 392 42 42 PHE CD2 C 133.586 0.4 3 393 42 42 PHE CE1 C 130.27 0.4 3 394 42 42 PHE CE2 C 130.27 0.4 3 395 42 42 PHE CZ C 129.517 0.4 1 396 42 42 PHE N N 117.935 0.1 1 397 43 43 SER H H 8.843 0.02 1 398 43 43 SER HA H 4.918 0.02 1 399 43 43 SER HB2 H 4.316 0.02 2 400 43 43 SER HB3 H 4.649 0.02 2 401 43 43 SER C C 175.04 0.4 1 402 43 43 SER CA C 58.215 0.4 1 403 43 43 SER CB C 66.789 0.4 1 404 43 43 SER N N 117.28 0.1 1 405 44 44 ASP H H 8.818 0.02 1 406 44 44 ASP HA H 4.909 0.02 1 407 44 44 ASP HB2 H 2.686 0.02 2 408 44 44 ASP HB3 H 2.868 0.02 2 409 44 44 ASP C C 175.955 0.4 1 410 44 44 ASP CA C 54.815 0.4 1 411 44 44 ASP CB C 41.729 0.4 1 412 44 44 ASP N N 120.846 0.1 1 413 45 45 ASP H H 8.726 0.02 1 414 45 45 ASP HA H 4.273 0.02 1 415 45 45 ASP HB2 H 2.593 0.02 2 416 45 45 ASP HB3 H 2.69 0.02 2 417 45 45 ASP C C 177.889 0.4 1 418 45 45 ASP CA C 54.145 0.4 1 419 45 45 ASP CB C 41.329 0.4 1 420 45 45 ASP N N 120.848 0.1 1 421 46 46 ILE H H 8.369 0.02 1 422 46 46 ILE HA H 4.079 0.02 1 423 46 46 ILE HB H 1.8 0.02 1 424 46 46 ILE HD1 H 0.712 0.02 1 425 46 46 ILE HG12 H 0.958 0.02 2 426 46 46 ILE HG13 H 1.3 0.02 2 427 46 46 ILE HG2 H 0.912 0.02 1 428 46 46 ILE C C 177.339 0.4 1 429 46 46 ILE CA C 62.357 0.4 1 430 46 46 ILE CB C 38.708 0.4 1 431 46 46 ILE CD1 C 13.701 0.4 1 432 46 46 ILE CG1 C 27.181 0.4 1 433 46 46 ILE CG2 C 18.162 0.4 1 434 46 46 ILE N N 123.832 0.1 1 435 47 47 GLU H H 8.577 0.02 1 436 47 47 GLU HA H 4.258 0.02 1 437 47 47 GLU HB2 H 2.069 0.02 2 438 47 47 GLU HB3 H 2.133 0.02 2 439 47 47 GLU HG2 H 2.23 0.02 2 440 47 47 GLU HG3 H 2.31 0.02 2 441 47 47 GLU C C 177.164 0.4 1 442 47 47 GLU CA C 57.249 0.4 1 443 47 47 GLU CB C 29.9 0.4 1 444 47 47 GLU CG C 37.082 0.4 1 445 47 47 GLU N N 122.294 0.1 1 446 48 48 GLN H H 7.894 0.02 1 447 48 48 GLN HA H 4.365 0.02 1 448 48 48 GLN HB2 H 2.004 0.02 2 449 48 48 GLN HB3 H 2.189 0.02 2 450 48 48 GLN HE21 H 6.832 0.02 2 451 48 48 GLN HE22 H 7.647 0.02 2 452 48 48 GLN HG2 H 2.347 0.02 1 453 48 48 GLN HG3 H 2.347 0.02 1 454 48 48 GLN C C 176.278 0.4 1 455 48 48 GLN CA C 55.83 0.4 1 456 48 48 GLN CB C 29.383 0.4 1 457 48 48 GLN CG C 33.697 0.4 1 458 48 48 GLN N N 118.968 0.1 1 459 48 48 GLN NE2 N 112.787 0.1 1 460 49 49 THR H H 8.048 0.02 1 461 49 49 THR HA H 4.331 0.02 1 462 49 49 THR HB H 4.227 0.02 1 463 49 49 THR HG2 H 1.22 0.02 1 464 49 49 THR C C 174.784 0.4 1 465 49 49 THR CA C 62.135 0.4 1 466 49 49 THR CB C 69.736 0.4 1 467 49 49 THR CG2 C 21.675 0.4 1 468 49 49 THR N N 114.601 0.1 1 469 50 50 MET H H 8.409 0.02 1 470 50 50 MET HA H 4.51 0.02 1 471 50 50 MET HB2 H 2.057 0.02 2 472 50 50 MET HB3 H 2.141 0.02 2 473 50 50 MET HE H 2.074 0.02 1 474 50 50 MET HG2 H 2.552 0.02 2 475 50 50 MET HG3 H 2.623 0.02 2 476 50 50 MET C C 176.451 0.4 1 477 50 50 MET CA C 55.601 0.4 1 478 50 50 MET CB C 32.85 0.4 1 479 50 50 MET CE C 17.08 0.4 1 480 50 50 MET CG C 32.146 0.4 1 481 50 50 MET N N 122.66 0.1 1 482 51 51 GLU H H 8.418 0.02 1 483 51 51 GLU HA H 4.272 0.02 1 484 51 51 GLU HB2 H 1.947 0.02 2 485 51 51 GLU HB3 H 2.093 0.02 2 486 51 51 GLU HG2 H 2.247 0.02 2 487 51 51 GLU HG3 H 2.274 0.02 2 488 51 51 GLU C C 176.777 0.4 1 489 51 51 GLU CA C 56.68 0.4 1 490 51 51 GLU CB C 30.262 0.4 1 491 51 51 GLU CG C 36.369 0.4 1 492 51 51 GLU N N 121.65 0.1 1 493 52 52 GLU H H 8.325 0.02 1 494 52 52 GLU HA H 4.174 0.02 1 495 52 52 GLU HB2 H 1.912 0.02 1 496 52 52 GLU HB3 H 2.032 0.02 1 497 52 52 GLU HG2 H 2.217 0.02 1 498 52 52 GLU HG3 H 2.217 0.02 1 499 52 52 GLU C C 176.178 0.4 1 500 52 52 GLU N N 120.869 0.1 1 501 53 53 ASP H H 8.32 0.02 1 502 53 53 ASP HA H 4.527 0.02 1 503 53 53 ASP HB2 H 2.609 0.02 2 504 53 53 ASP HB3 H 2.683 0.02 2 505 53 53 ASP C C 175.65 0.4 1 506 53 53 ASP CA C 54.322 0.4 1 507 53 53 ASP CB C 41.04 0.4 1 508 53 53 ASP N N 119.656 0.1 1 509 54 54 ASN H H 8.134 0.02 1 510 54 54 ASN HA H 4.97 0.02 1 511 54 54 ASN HB2 H 2.653 0.02 2 512 54 54 ASN HB3 H 2.842 0.02 2 513 54 54 ASN HD21 H 6.88 0.02 2 514 54 54 ASN HD22 H 7.656 0.02 2 515 54 54 ASN CA C 51.12 0.4 1 516 54 54 ASN CB C 39.125 0.4 1 517 54 54 ASN N N 118.436 0.1 1 518 54 54 ASN ND2 N 112.959 0.1 1 519 55 55 PRO HA H 4.394 0.02 1 520 55 55 PRO HB2 H 1.904 0.02 2 521 55 55 PRO HB3 H 2.275 0.02 2 522 55 55 PRO HD2 H 3.715 0.02 1 523 55 55 PRO HD3 H 3.715 0.02 1 524 55 55 PRO HG2 H 1.943 0.02 2 525 55 55 PRO HG3 H 2.006 0.02 2 526 55 55 PRO C C 177.514 0.4 1 527 55 55 PRO CA C 63.91 0.4 1 528 55 55 PRO CB C 32.077 0.4 1 529 55 55 PRO CD C 50.581 0.4 1 530 55 55 PRO CG C 27.4 0.4 1 531 56 56 LEU H H 8.181 0.02 1 532 56 56 LEU HA H 4.268 0.02 1 533 56 56 LEU HB2 H 1.572 0.02 2 534 56 56 LEU HB3 H 1.681 0.02 2 535 56 56 LEU HD1 H 0.86 0.02 2 536 56 56 LEU HD2 H 0.921 0.02 2 537 56 56 LEU HG H 1.621 0.02 1 538 56 56 LEU C C 178.176 0.4 1 539 56 56 LEU CA C 55.542 0.4 1 540 56 56 LEU CB C 41.783 0.4 1 541 56 56 LEU CD1 C 23.475 0.4 2 542 56 56 LEU CD2 C 25.272 0.4 2 543 56 56 LEU CG C 27.243 0.4 1 544 56 56 LEU N N 120.122 0.1 1 545 57 57 GLY H H 8.071 0.02 1 546 57 57 GLY HA2 H 3.946 0.02 1 547 57 57 GLY HA3 H 3.946 0.02 1 548 57 57 GLY C C 174.306 0.4 1 549 57 57 GLY CA C 45.46 0.4 1 550 57 57 GLY N N 108.437 0.1 1 551 58 58 SER H H 8.17 0.02 1 552 58 58 SER HA H 4.46 0.02 1 553 58 58 SER HB2 H 3.833 0.02 2 554 58 58 SER HB3 H 3.874 0.02 2 555 58 58 SER C C 174.785 0.4 1 556 58 58 SER CA C 58.319 0.4 1 557 58 58 SER CB C 63.792 0.4 1 558 58 58 SER N N 115.478 0.1 1 559 59 59 LEU H H 8.278 0.02 1 560 59 59 LEU HA H 4.384 0.02 1 561 59 59 LEU HB2 H 1.632 0.02 2 562 59 59 LEU HB3 H 1.715 0.02 2 563 59 59 LEU HD1 H 0.864 0.02 2 564 59 59 LEU HD2 H 0.915 0.02 2 565 59 59 LEU HG H 1.666 0.02 1 566 59 59 LEU CA C 55.219 0.4 1 567 59 59 LEU CB C 42.377 0.4 1 568 59 59 LEU CD1 C 23.663 0.4 2 569 59 59 LEU CD2 C 25.092 0.4 2 570 59 59 LEU CG C 27.101 0.4 1 571 59 59 LEU N N 124.033 0.1 1 572 60 60 CYS H H 8.331 0.02 1 573 60 60 CYS HA H 4.398 0.02 1 574 60 60 CYS HB2 H 2.797 0.02 2 575 60 60 CYS HB3 H 2.825 0.02 2 576 60 60 CYS C C 174.142 0.4 1 577 60 60 CYS CA C 58.505 0.4 1 578 60 60 CYS CB C 27.338 0.4 1 579 60 60 CYS N N 120.39 0.1 1 580 61 61 ARG H H 8.632 0.02 1 581 61 61 ARG HA H 4.337 0.02 1 582 61 61 ARG HB2 H 1.767 0.02 2 583 61 61 ARG HB3 H 1.795 0.02 2 584 61 61 ARG HD2 H 3.279 0.02 2 585 61 61 ARG HD3 H 3.308 0.02 2 586 61 61 ARG HG2 H 1.675 0.02 1 587 61 61 ARG HG3 H 1.675 0.02 1 588 61 61 ARG C C 176.096 0.4 1 589 61 61 ARG CA C 56.003 0.4 1 590 61 61 ARG CB C 30.757 0.4 1 591 61 61 ARG CD C 42.974 0.4 1 592 61 61 ARG CG C 26.975 0.4 1 593 61 61 ARG N N 125.869 0.1 1 594 62 62 GLY H H 7.263 0.02 1 595 62 62 GLY HA2 H 3.008 0.02 1 596 62 62 GLY HA3 H 3.875 0.02 1 597 62 62 GLY C C 170.609 0.4 1 598 62 62 GLY CA C 44.808 0.4 1 599 62 62 GLY N N 107.908 0.1 1 600 63 63 ILE H H 7.895 0.02 1 601 63 63 ILE HA H 4.843 0.02 1 602 63 63 ILE HB H 1.618 0.02 1 603 63 63 ILE HD1 H 0.809 0.02 1 604 63 63 ILE HG12 H 0.956 0.02 2 605 63 63 ILE HG13 H 1.353 0.02 2 606 63 63 ILE HG2 H 0.791 0.02 1 607 63 63 ILE C C 175.45 0.4 1 608 63 63 ILE CA C 60.322 0.4 1 609 63 63 ILE CB C 41.957 0.4 1 610 63 63 ILE CD1 C 13.693 0.4 1 611 63 63 ILE CG1 C 27.606 0.4 1 612 63 63 ILE CG2 C 17.993 0.4 1 613 63 63 ILE N N 117.987 0.1 1 614 64 64 LEU H H 9.429 0.02 1 615 64 64 LEU HA H 4.916 0.02 1 616 64 64 LEU HB2 H 1.355 0.02 2 617 64 64 LEU HB3 H 1.969 0.02 2 618 64 64 LEU HD1 H 0.891 0.02 2 619 64 64 LEU HD2 H 1.026 0.02 2 620 64 64 LEU HG H 1.949 0.02 1 621 64 64 LEU C C 176.136 0.4 1 622 64 64 LEU CA C 53.059 0.4 1 623 64 64 LEU CB C 43.788 0.4 1 624 64 64 LEU CD1 C 26.807 0.4 2 625 64 64 LEU CD2 C 23.139 0.4 2 626 64 64 LEU CG C 27.207 0.4 1 627 64 64 LEU N N 127.063 0.1 1 628 65 65 ASP H H 9.241 0.02 1 629 65 65 ASP HA H 4.818 0.02 1 630 65 65 ASP HB2 H 2.702 0.02 2 631 65 65 ASP HB3 H 3.088 0.02 2 632 65 65 ASP C C 177.925 0.4 1 633 65 65 ASP CA C 53.628 0.4 1 634 65 65 ASP CB C 40.307 0.4 1 635 65 65 ASP N N 122.728 0.1 1 636 66 66 LEU H H 8.766 0.02 1 637 66 66 LEU HA H 4.212 0.02 1 638 66 66 LEU HB2 H 1.413 0.02 2 639 66 66 LEU HB3 H 1.948 0.02 2 640 66 66 LEU HD1 H 0.792 0.02 2 641 66 66 LEU HD2 H 0.829 0.02 2 642 66 66 LEU HG H 1.767 0.02 1 643 66 66 LEU C C 177.167 0.4 1 644 66 66 LEU CA C 57.854 0.4 1 645 66 66 LEU CB C 41.006 0.4 1 646 66 66 LEU CD1 C 22.713 0.4 2 647 66 66 LEU CD2 C 27.219 0.4 2 648 66 66 LEU CG C 26.823 0.4 1 649 66 66 LEU N N 126.997 0.1 1 650 67 67 ASN H H 8.585 0.02 1 651 67 67 ASN HA H 4.721 0.02 1 652 67 67 ASN HB2 H 2.816 0.02 2 653 67 67 ASN HB3 H 2.975 0.02 2 654 67 67 ASN HD21 H 6.815 0.02 2 655 67 67 ASN HD22 H 8.018 0.02 2 656 67 67 ASN C C 176.583 0.4 1 657 67 67 ASN CA C 55.648 0.4 1 658 67 67 ASN CB C 38.464 0.4 1 659 67 67 ASN N N 113.883 0.1 1 660 67 67 ASN ND2 N 114.381 0.1 1 661 68 68 THR H H 8.007 0.02 1 662 68 68 THR HA H 4.513 0.02 1 663 68 68 THR HB H 4.35 0.02 1 664 68 68 THR HG2 H 1.087 0.02 1 665 68 68 THR C C 172.87 0.4 1 666 68 68 THR CA C 61.441 0.4 1 667 68 68 THR CB C 69.432 0.4 1 668 68 68 THR CG2 C 21.437 0.4 1 669 68 68 THR N N 108.34 0.1 1 670 69 69 TYR H H 7.56 0.02 1 671 69 69 TYR HA H 5.199 0.02 1 672 69 69 TYR HB2 H 2.472 0.02 2 673 69 69 TYR HB3 H 3.066 0.02 2 674 69 69 TYR HD1 H 6.896 0.02 3 675 69 69 TYR HD2 H 6.896 0.02 3 676 69 69 TYR HE1 H 6.718 0.02 3 677 69 69 TYR HE2 H 6.718 0.02 3 678 69 69 TYR C C 174.283 0.4 1 679 69 69 TYR CA C 57.848 0.4 1 680 69 69 TYR CB C 44.393 0.4 1 681 69 69 TYR CD1 C 134.155 0.4 1 682 69 69 TYR CD2 C 134.155 0.4 1 683 69 69 TYR CE1 C 117.918 0.4 1 684 69 69 TYR CE2 C 117.918 0.4 1 685 69 69 TYR N N 119.888 0.1 1 686 70 70 ASN H H 9.116 0.02 1 687 70 70 ASN HA H 5.162 0.02 1 688 70 70 ASN HB2 H 2.724 0.02 2 689 70 70 ASN HB3 H 2.85 0.02 2 690 70 70 ASN HD21 H 7.146 0.02 2 691 70 70 ASN HD22 H 7.976 0.02 2 692 70 70 ASN C C 174.34 0.4 1 693 70 70 ASN CA C 52.364 0.4 1 694 70 70 ASN CB C 42.062 0.4 1 695 70 70 ASN N N 116.071 0.1 1 696 70 70 ASN ND2 N 115.866 0.1 1 697 71 71 VAL H H 8.564 0.02 1 698 71 71 VAL HA H 5.766 0.02 1 699 71 71 VAL HB H 1.778 0.02 1 700 71 71 VAL HG1 H 0.614 0.02 2 701 71 71 VAL HG2 H 1.035 0.02 2 702 71 71 VAL C C 173.261 0.4 1 703 71 71 VAL CA C 59.076 0.4 1 704 71 71 VAL CB C 34.982 0.4 1 705 71 71 VAL CG1 C 18.197 0.4 2 706 71 71 VAL CG2 C 23.134 0.4 2 707 71 71 VAL N N 120.784 0.1 1 708 72 72 VAL H H 9.308 0.02 1 709 72 72 VAL HA H 4.806 0.02 1 710 72 72 VAL HB H 2.181 0.02 1 711 72 72 VAL HG1 H 0.945 0.02 2 712 72 72 VAL HG2 H 0.992 0.02 2 713 72 72 VAL C C 175.047 0.4 1 714 72 72 VAL CA C 60.33 0.4 1 715 72 72 VAL CB C 36.467 0.4 1 716 72 72 VAL CG1 C 20.257 0.4 2 717 72 72 VAL CG2 C 21.191 0.4 2 718 72 72 VAL N N 125.272 0.1 1 719 73 73 LYS H H 8.793 0.02 1 720 73 73 LYS HA H 4.652 0.02 1 721 73 73 LYS HB2 H 1.293 0.02 2 722 73 73 LYS HB3 H 1.545 0.02 2 723 73 73 LYS HD2 H 1.145 0.02 2 724 73 73 LYS HD3 H 1.322 0.02 2 725 73 73 LYS HE2 H 2.258 0.02 1 726 73 73 LYS HE3 H 2.258 0.02 1 727 73 73 LYS HG2 H 1.019 0.02 1 728 73 73 LYS HG3 H 1.019 0.02 1 729 73 73 LYS C C 176.241 0.4 1 730 73 73 LYS CA C 55.799 0.4 1 731 73 73 LYS CB C 33.452 0.4 1 732 73 73 LYS CD C 28.849 0.4 1 733 73 73 LYS CE C 40.752 0.4 1 734 73 73 LYS CG C 25.457 0.4 1 735 73 73 LYS N N 124.197 0.1 1 736 74 74 ALA H H 8.172 0.02 1 737 74 74 ALA HA H 4.849 0.02 1 738 74 74 ALA HB H 1.22 0.02 1 739 74 74 ALA CA C 49.54 0.4 1 740 74 74 ALA CB C 17.685 0.4 1 741 74 74 ALA N N 128.026 0.1 1 742 75 75 PRO HA H 4.351 0.02 1 743 75 75 PRO HB2 H 2.033 0.02 2 744 75 75 PRO HB3 H 2.388 0.02 2 745 75 75 PRO HD2 H 3.836 0.02 2 746 75 75 PRO HD3 H 3.915 0.02 2 747 75 75 PRO HG2 H 2.044 0.02 2 748 75 75 PRO HG3 H 2.098 0.02 2 749 75 75 PRO CA C 65.256 0.4 1 750 75 75 PRO CB C 32.158 0.4 1 751 75 75 PRO CD C 51.047 0.4 1 752 75 75 PRO CG C 27.506 0.4 1 753 76 76 GLN H H 8.66 0.02 1 754 76 76 GLN HA H 4.561 0.02 1 755 76 76 GLN HB2 H 1.964 0.02 2 756 76 76 GLN HB3 H 2.276 0.02 2 757 76 76 GLN HG2 H 2.327 0.02 2 758 76 76 GLN HG3 H 2.379 0.02 2 759 76 76 GLN C C 176.426 0.4 1 760 76 76 GLN CA C 55.168 0.4 1 761 76 76 GLN CB C 28.925 0.4 1 762 76 76 GLN CG C 34.139 0.4 1 763 76 76 GLN N N 116.11 0.1 1 764 77 77 GLY H H 7.527 0.02 1 765 77 77 GLY HA2 H 3.382 0.02 1 766 77 77 GLY HA3 H 4.505 0.02 1 767 77 77 GLY C C 172.487 0.4 1 768 77 77 GLY CA C 44.852 0.4 1 769 77 77 GLY N N 107.608 0.1 1 770 78 78 LYS H H 8.123 0.02 1 771 78 78 LYS HA H 4.191 0.02 1 772 78 78 LYS HB2 H 1.512 0.02 2 773 78 78 LYS HB3 H 1.593 0.02 2 774 78 78 LYS HD2 H 1.325 0.02 1 775 78 78 LYS HD3 H 1.325 0.02 1 776 78 78 LYS HE2 H 2.475 0.02 1 777 78 78 LYS HE3 H 2.562 0.02 1 778 78 78 LYS HG2 H 1.104 0.02 2 779 78 78 LYS HG3 H 1.144 0.02 2 780 78 78 LYS C C 175.3 0.4 1 781 78 78 LYS CA C 56.737 0.4 1 782 78 78 LYS CB C 35.9 0.4 1 783 78 78 LYS CD C 28.894 0.4 1 784 78 78 LYS CE C 41.234 0.4 1 785 78 78 LYS CG C 24.978 0.4 1 786 78 78 LYS N N 117.756 0.1 1 787 79 79 ASN H H 9.105 0.02 1 788 79 79 ASN HA H 4.099 0.02 1 789 79 79 ASN HB2 H 1.948 0.02 2 790 79 79 ASN HB3 H 2.028 0.02 2 791 79 79 ASN HD21 H 6.127 0.02 1 792 79 79 ASN HD22 H 6.127 0.02 1 793 79 79 ASN C C 175.098 0.4 1 794 79 79 ASN CA C 54.563 0.4 1 795 79 79 ASN CB C 37.353 0.4 1 796 79 79 ASN N N 120.643 0.1 1 797 79 79 ASN ND2 N 115.93 0.1 1 798 80 80 GLN H H 8.608 0.02 1 799 80 80 GLN HA H 3.648 0.02 1 800 80 80 GLN HB2 H 2.321 0.02 2 801 80 80 GLN HB3 H 2.486 0.02 2 802 80 80 GLN HG2 H 2.279 0.02 1 803 80 80 GLN HG3 H 2.279 0.02 1 804 80 80 GLN C C 175.327 0.4 1 805 80 80 GLN CA C 57.975 0.4 1 806 80 80 GLN CB C 26.506 0.4 1 807 80 80 GLN CG C 34.815 0.4 1 808 80 80 GLN N N 108.385 0.1 1 809 81 81 LYS H H 7.608 0.02 1 810 81 81 LYS HA H 4.325 0.02 1 811 81 81 LYS HB2 H 1.143 0.02 2 812 81 81 LYS HB3 H 1.343 0.02 2 813 81 81 LYS HD2 H 0.189 0.02 2 814 81 81 LYS HD3 H 0.835 0.02 2 815 81 81 LYS HE2 H 0.916 0.02 1 816 81 81 LYS HE3 H 1.606 0.02 1 817 81 81 LYS HG2 H -0.517 0.02 2 818 81 81 LYS HG3 H 0.436 0.02 2 819 81 81 LYS C C 176.242 0.4 1 820 81 81 LYS CA C 54.186 0.4 1 821 81 81 LYS CB C 33.385 0.4 1 822 81 81 LYS CD C 27.488 0.4 1 823 81 81 LYS CE C 41.375 0.4 1 824 81 81 LYS CG C 24.163 0.4 1 825 81 81 LYS N N 119.675 0.1 1 826 82 82 SER H H 7.692 0.02 1 827 82 82 SER HA H 3.85 0.02 1 828 82 82 SER HB2 H 2.393 0.02 2 829 82 82 SER HB3 H 2.799 0.02 2 830 82 82 SER C C 174.045 0.4 1 831 82 82 SER CA C 60.984 0.4 1 832 82 82 SER CB C 62.962 0.4 1 833 82 82 SER N N 117.008 0.1 1 834 83 83 PHE H H 8.545 0.02 1 835 83 83 PHE HA H 4.921 0.02 1 836 83 83 PHE HB2 H 2.859 0.02 2 837 83 83 PHE HB3 H 3.413 0.02 2 838 83 83 PHE HD1 H 7.033 0.02 3 839 83 83 PHE HD2 H 7.033 0.02 3 840 83 83 PHE HE1 H 7.358 0.02 3 841 83 83 PHE HE2 H 7.358 0.02 3 842 83 83 PHE C C 172.686 0.4 1 843 83 83 PHE CA C 55.383 0.4 1 844 83 83 PHE CB C 37.774 0.4 1 845 83 83 PHE CD1 C 131.772 0.4 1 846 83 83 PHE CD2 C 131.772 0.4 1 847 83 83 PHE CE1 C 131.77 0.4 1 848 83 83 PHE CE2 C 131.77 0.4 1 849 83 83 PHE N N 124.073 0.1 1 850 84 84 VAL H H 8.42 0.02 1 851 84 84 VAL HA H 5.348 0.02 1 852 84 84 VAL HB H 1.666 0.02 1 853 84 84 VAL HG1 H 0.88 0.02 2 854 84 84 VAL HG2 H 0.954 0.02 2 855 84 84 VAL C C 175.816 0.4 1 856 84 84 VAL CA C 60.177 0.4 1 857 84 84 VAL CB C 37.646 0.4 1 858 84 84 VAL CG1 C 22.592 0.4 2 859 84 84 VAL CG2 C 20.796 0.4 2 860 84 84 VAL N N 123.085 0.1 1 861 85 85 PHE H H 8.812 0.02 1 862 85 85 PHE HA H 5.51 0.02 1 863 85 85 PHE HB2 H 2.851 0.02 2 864 85 85 PHE HB3 H 3.152 0.02 2 865 85 85 PHE HD1 H 6.914 0.02 3 866 85 85 PHE HD2 H 6.914 0.02 3 867 85 85 PHE HE1 H 7.191 0.02 3 868 85 85 PHE HE2 H 7.191 0.02 3 869 85 85 PHE HZ H 7.309 0.02 1 870 85 85 PHE C C 171.61 0.4 1 871 85 85 PHE CA C 55.36 0.4 1 872 85 85 PHE CB C 41.424 0.4 1 873 85 85 PHE CD1 C 131.778 0.4 1 874 85 85 PHE CD2 C 131.778 0.4 1 875 85 85 PHE CE1 C 131.807 0.4 1 876 85 85 PHE CE2 C 131.807 0.4 1 877 85 85 PHE CZ C 129.993 0.4 1 878 85 85 PHE N N 122.454 0.1 1 879 86 86 ILE H H 9.406 0.02 1 880 86 86 ILE HA H 4.844 0.02 1 881 86 86 ILE HB H 1.796 0.02 1 882 86 86 ILE HD1 H 0.78 0.02 1 883 86 86 ILE HG12 H 0.94 0.02 2 884 86 86 ILE HG13 H 1.438 0.02 2 885 86 86 ILE HG2 H 0.879 0.02 1 886 86 86 ILE C C 175.559 0.4 1 887 86 86 ILE CA C 60.323 0.4 1 888 86 86 ILE CB C 42.374 0.4 1 889 86 86 ILE CD1 C 14.435 0.4 1 890 86 86 ILE CG1 C 28.158 0.4 1 891 86 86 ILE CG2 C 17.98 0.4 1 892 86 86 ILE N N 120.483 0.1 1 893 87 87 LEU H H 9.45 0.02 1 894 87 87 LEU HA H 5.238 0.02 1 895 87 87 LEU HB2 H 0.964 0.02 2 896 87 87 LEU HB3 H 1.667 0.02 2 897 87 87 LEU HD1 H 0.597 0.02 2 898 87 87 LEU HD2 H 0.795 0.02 2 899 87 87 LEU HG H 1.765 0.02 1 900 87 87 LEU C C 175.145 0.4 1 901 87 87 LEU CA C 52.778 0.4 1 902 87 87 LEU CB C 40.657 0.4 1 903 87 87 LEU CD1 C 26.855 0.4 2 904 87 87 LEU CD2 C 23.591 0.4 2 905 87 87 LEU CG C 26.825 0.4 1 906 87 87 LEU N N 126.149 0.1 1 907 88 88 GLU H H 9.12 0.02 1 908 88 88 GLU HA H 4.986 0.02 1 909 88 88 GLU HB2 H 2.012 0.02 2 910 88 88 GLU HB3 H 2.058 0.02 2 911 88 88 GLU HG2 H 2.144 0.02 2 912 88 88 GLU HG3 H 2.344 0.02 2 913 88 88 GLU CA C 52.677 0.4 1 914 88 88 GLU CB C 31.511 0.4 1 915 88 88 GLU CG C 36.719 0.4 1 916 88 88 GLU N N 126.028 0.1 1 917 89 89 PRO HA H 4.239 0.02 1 918 89 89 PRO HB2 H 2.088 0.02 2 919 89 89 PRO HB3 H 2.164 0.02 2 920 89 89 PRO HD2 H 3.963 0.02 1 921 89 89 PRO HD3 H 3.963 0.02 1 922 89 89 PRO HG2 H 2.028 0.02 1 923 89 89 PRO HG3 H 2.028 0.02 1 924 89 89 PRO C C 177.398 0.4 1 925 89 89 PRO CA C 63.214 0.4 1 926 89 89 PRO CB C 32.855 0.4 1 927 89 89 PRO CD C 51.095 0.4 1 928 89 89 PRO CG C 27.408 0.4 1 929 90 90 LYS H H 8.166 0.02 1 930 90 90 LYS HA H 4.041 0.02 1 931 90 90 LYS HB2 H 1.457 0.02 2 932 90 90 LYS HB3 H 1.851 0.02 2 933 90 90 LYS HD2 H 1.515 0.02 2 934 90 90 LYS HD3 H 1.628 0.02 2 935 90 90 LYS HE2 H 2.764 0.02 1 936 90 90 LYS HE3 H 2.853 0.02 1 937 90 90 LYS HG2 H 1.052 0.02 2 938 90 90 LYS HG3 H 1.335 0.02 2 939 90 90 LYS C C 177.384 0.4 1 940 90 90 LYS CA C 58.404 0.4 1 941 90 90 LYS CB C 33.133 0.4 1 942 90 90 LYS CD C 29.65 0.4 1 943 90 90 LYS CE C 42.05 0.4 1 944 90 90 LYS CG C 27.313 0.4 1 945 90 90 LYS N N 121.35 0.1 1 946 91 91 GLN H H 8.252 0.02 1 947 91 91 GLN HA H 4.423 0.02 1 948 91 91 GLN HB2 H 1.936 0.02 2 949 91 91 GLN HB3 H 2.02 0.02 2 950 91 91 GLN HE21 H 6.822 0.02 2 951 91 91 GLN HE22 H 7.705 0.02 2 952 91 91 GLN HG2 H 2.22 0.02 2 953 91 91 GLN HG3 H 2.277 0.02 2 954 91 91 GLN C C 175.039 0.4 1 955 91 91 GLN CA C 54.303 0.4 1 956 91 91 GLN CB C 29.208 0.4 1 957 91 91 GLN CG C 33.88 0.4 1 958 91 91 GLN N N 118.759 0.1 1 959 91 91 GLN NE2 N 112.904 0.1 1 960 92 92 GLN H H 8.46 0.02 1 961 92 92 GLN HA H 4.057 0.02 1 962 92 92 GLN HB2 H 2.034 0.02 1 963 92 92 GLN HB3 H 2.034 0.02 1 964 92 92 GLN HG2 H 2.416 0.02 1 965 92 92 GLN HG3 H 2.416 0.02 1 966 92 92 GLN C C 177.08 0.4 1 967 92 92 GLN CA C 57.446 0.4 1 968 92 92 GLN CB C 28.472 0.4 1 969 92 92 GLN CG C 33.767 0.4 1 970 92 92 GLN N N 124.928 0.1 1 971 93 93 GLY H H 8.87 0.02 1 972 93 93 GLY HA2 H 3.639 0.02 1 973 93 93 GLY HA3 H 4.338 0.02 1 974 93 93 GLY C C 174.298 0.4 1 975 93 93 GLY CA C 45.336 0.4 1 976 93 93 GLY N N 113.393 0.1 1 977 94 94 ASP H H 7.546 0.02 1 978 94 94 ASP HA H 5.056 0.02 1 979 94 94 ASP HB2 H 2.651 0.02 2 980 94 94 ASP HB3 H 2.736 0.02 2 981 94 94 ASP CA C 52.662 0.4 1 982 94 94 ASP CB C 40.179 0.4 1 983 94 94 ASP N N 123.111 0.1 1 984 95 95 PRO HA H 4.933 0.02 1 985 95 95 PRO HB2 H 2.021 0.02 2 986 95 95 PRO HB3 H 2.296 0.02 2 987 95 95 PRO HD2 H 3.73 0.02 2 988 95 95 PRO HD3 H 3.849 0.02 2 989 95 95 PRO HG2 H 2.023 0.02 2 990 95 95 PRO HG3 H 2.127 0.02 2 991 95 95 PRO CA C 61.243 0.4 1 992 95 95 PRO CB C 31.234 0.4 1 993 95 95 PRO CD C 50.266 0.4 1 994 95 95 PRO CG C 27.157 0.4 1 995 96 96 PRO HA H 5.19 0.02 1 996 96 96 PRO HB2 H 1.814 0.02 2 997 96 96 PRO HB3 H 2.361 0.02 2 998 96 96 PRO HD2 H 3.722 0.02 2 999 96 96 PRO HD3 H 3.945 0.02 2 1000 96 96 PRO HG2 H 2.026 0.02 2 1001 96 96 PRO HG3 H 2.06 0.02 2 1002 96 96 PRO C C 176.664 0.4 1 1003 96 96 PRO CA C 62.399 0.4 1 1004 96 96 PRO CB C 32.85 0.4 1 1005 96 96 PRO CD C 50.271 0.4 1 1006 96 96 PRO CG C 27.358 0.4 1 1007 97 97 VAL H H 8.448 0.02 1 1008 97 97 VAL HA H 4.145 0.02 1 1009 97 97 VAL HB H 1.686 0.02 1 1010 97 97 VAL HG1 H 0.289 0.02 2 1011 97 97 VAL HG2 H 0.825 0.02 2 1012 97 97 VAL C C 174.02 0.4 1 1013 97 97 VAL CA C 61.71 0.4 1 1014 97 97 VAL CB C 33.977 0.4 1 1015 97 97 VAL CG1 C 22.926 0.4 2 1016 97 97 VAL CG2 C 20.375 0.4 2 1017 97 97 VAL N N 121.904 0.1 1 1018 98 98 GLU H H 8.599 0.02 1 1019 98 98 GLU HA H 4.778 0.02 1 1020 98 98 GLU HB2 H 1.64 0.02 2 1021 98 98 GLU HB3 H 1.789 0.02 2 1022 98 98 GLU HG2 H 1.95 0.02 2 1023 98 98 GLU HG3 H 2.026 0.02 2 1024 98 98 GLU C C 173.807 0.4 1 1025 98 98 GLU CA C 55.674 0.4 1 1026 98 98 GLU CB C 30.827 0.4 1 1027 98 98 GLU CG C 36.473 0.4 1 1028 98 98 GLU N N 126.577 0.1 1 1029 99 99 PHE H H 8.701 0.02 1 1030 99 99 PHE HA H 5.773 0.02 1 1031 99 99 PHE HB2 H 0.855 0.02 2 1032 99 99 PHE HB3 H 2.15 0.02 2 1033 99 99 PHE HD1 H 6.702 0.02 3 1034 99 99 PHE HD2 H 6.702 0.02 3 1035 99 99 PHE HE1 H 6.728 0.02 3 1036 99 99 PHE HE2 H 6.728 0.02 3 1037 99 99 PHE HZ H 6.5 0.02 1 1038 99 99 PHE C C 174.648 0.4 1 1039 99 99 PHE CA C 55.799 0.4 1 1040 99 99 PHE CB C 44.025 0.4 1 1041 99 99 PHE CD1 C 133.074 0.4 1 1042 99 99 PHE CD2 C 133.074 0.4 1 1043 99 99 PHE CE1 C 129.963 0.4 1 1044 99 99 PHE CE2 C 129.963 0.4 1 1045 99 99 PHE CZ C 128.663 0.4 1 1046 99 99 PHE N N 120.755 0.1 1 1047 100 100 ALA H H 8.737 0.02 1 1048 100 100 ALA HA H 5.669 0.02 1 1049 100 100 ALA HB H 0.519 0.02 1 1050 100 100 ALA C C 176.491 0.4 1 1051 100 100 ALA CA C 49.85 0.4 1 1052 100 100 ALA CB C 23.399 0.4 1 1053 100 100 ALA N N 118.211 0.1 1 1054 101 101 THR H H 8.272 0.02 1 1055 101 101 THR HA H 5.232 0.02 1 1056 101 101 THR HB H 4.82 0.02 1 1057 101 101 THR HG2 H 1.075 0.02 1 1058 101 101 THR C C 174.787 0.4 1 1059 101 101 THR CA C 59.068 0.4 1 1060 101 101 THR CB C 70.089 0.4 1 1061 101 101 THR CG2 C 21.432 0.4 1 1062 101 101 THR N N 108.062 0.1 1 1063 102 102 ASP H H 8.625 0.02 1 1064 102 102 ASP HA H 5.009 0.02 1 1065 102 102 ASP HB2 H 2.863 0.02 2 1066 102 102 ASP HB3 H 3.003 0.02 2 1067 102 102 ASP C C 177.73 0.4 1 1068 102 102 ASP CA C 56.976 0.4 1 1069 102 102 ASP CB C 42.543 0.4 1 1070 102 102 ASP N N 118.482 0.1 1 1071 103 103 ARG H H 8.208 0.02 1 1072 103 103 ARG HA H 4.772 0.02 1 1073 103 103 ARG HB2 H 1.712 0.02 2 1074 103 103 ARG HB3 H 2.191 0.02 2 1075 103 103 ARG HD2 H 3.307 0.02 1 1076 103 103 ARG HD3 H 3.307 0.02 1 1077 103 103 ARG HG2 H 1.62 0.02 2 1078 103 103 ARG HG3 H 1.709 0.02 2 1079 103 103 ARG C C 178 0.4 1 1080 103 103 ARG CA C 54.079 0.4 1 1081 103 103 ARG CB C 33.914 0.4 1 1082 103 103 ARG CD C 43.267 0.4 1 1083 103 103 ARG CG C 27.444 0.4 1 1084 103 103 ARG N N 116.043 0.1 1 1085 104 104 VAL H H 8.516 0.02 1 1086 104 104 VAL HA H 2.857 0.02 1 1087 104 104 VAL HB H 1.256 0.02 1 1088 104 104 VAL HG1 H 0.712 0.02 2 1089 104 104 VAL HG2 H 0.702 0.02 2 1090 104 104 VAL C C 176.158 0.4 1 1091 104 104 VAL CA C 64.625 0.4 1 1092 104 104 VAL CB C 30.883 0.4 1 1093 104 104 VAL CG1 C 19.159 0.4 2 1094 104 104 VAL CG2 C 22.518 0.4 2 1095 104 104 VAL N N 128.496 0.1 1 1096 105 105 GLU H H 9.414 0.02 1 1097 105 105 GLU HA H 3.989 0.02 1 1098 105 105 GLU HB2 H 1.959 0.02 2 1099 105 105 GLU HB3 H 2.02 0.02 2 1100 105 105 GLU HG2 H 2.253 0.02 2 1101 105 105 GLU HG3 H 2.49 0.02 2 1102 105 105 GLU C C 179.982 0.4 1 1103 105 105 GLU CA C 60.599 0.4 1 1104 105 105 GLU CB C 27.973 0.4 1 1105 105 105 GLU CG C 36.964 0.4 1 1106 105 105 GLU N N 121.934 0.1 1 1107 106 106 GLU H H 6.769 0.02 1 1108 106 106 GLU HA H 4.37 0.02 1 1109 106 106 GLU HB2 H 2.359 0.02 2 1110 106 106 GLU HB3 H 2.521 0.02 2 1111 106 106 GLU HG2 H 2.369 0.02 2 1112 106 106 GLU HG3 H 2.597 0.02 2 1113 106 106 GLU C C 178.312 0.4 1 1114 106 106 GLU CA C 58.503 0.4 1 1115 106 106 GLU CB C 30.657 0.4 1 1116 106 106 GLU CG C 37.59 0.4 1 1117 106 106 GLU N N 116.721 0.1 1 1118 107 107 LEU H H 7.161 0.02 1 1119 107 107 LEU HA H 4.04 0.02 1 1120 107 107 LEU HB2 H 1.753 0.02 2 1121 107 107 LEU HB3 H 2.111 0.02 2 1122 107 107 LEU HD1 H 0.962 0.02 2 1123 107 107 LEU HD2 H 1.028 0.02 2 1124 107 107 LEU HG H 1.472 0.02 1 1125 107 107 LEU C C 177.985 0.4 1 1126 107 107 LEU CA C 58.93 0.4 1 1127 107 107 LEU CB C 40.058 0.4 1 1128 107 107 LEU CD1 C 26.081 0.4 2 1129 107 107 LEU CD2 C 25.102 0.4 2 1130 107 107 LEU CG C 27.834 0.4 1 1131 107 107 LEU N N 122.171 0.1 1 1132 108 108 PHE H H 7.986 0.02 1 1133 108 108 PHE HA H 4.199 0.02 1 1134 108 108 PHE HB2 H 3.146 0.02 2 1135 108 108 PHE HB3 H 3.215 0.02 2 1136 108 108 PHE HD1 H 7.246 0.02 3 1137 108 108 PHE HD2 H 7.246 0.02 3 1138 108 108 PHE HE1 H 7.264 0.02 3 1139 108 108 PHE HE2 H 7.264 0.02 3 1140 108 108 PHE C C 178.069 0.4 1 1141 108 108 PHE CA C 61.167 0.4 1 1142 108 108 PHE CB C 38.208 0.4 1 1143 108 108 PHE CD1 C 131.254 0.4 1 1144 108 108 PHE CD2 C 131.254 0.4 1 1145 108 108 PHE CE1 C 130.217 0.4 1 1146 108 108 PHE CE2 C 130.217 0.4 1 1147 108 108 PHE N N 116.696 0.1 1 1148 109 109 GLU H H 7.719 0.02 1 1149 109 109 GLU HA H 3.951 0.02 1 1150 109 109 GLU HB2 H 2.016 0.02 2 1151 109 109 GLU HB3 H 2.138 0.02 2 1152 109 109 GLU HG2 H 2.258 0.02 2 1153 109 109 GLU HG3 H 2.426 0.02 2 1154 109 109 GLU C C 179.858 0.4 1 1155 109 109 GLU CA C 59.664 0.4 1 1156 109 109 GLU CB C 29.923 0.4 1 1157 109 109 GLU CG C 36.394 0.4 1 1158 109 109 GLU N N 119.214 0.1 1 1159 110 110 TRP H H 8.445 0.02 1 1160 110 110 TRP HA H 3.634 0.02 1 1161 110 110 TRP HB2 H 2.555 0.02 2 1162 110 110 TRP HB3 H 2.866 0.02 2 1163 110 110 TRP HD1 H 7.519 0.02 1 1164 110 110 TRP HE1 H 10.988 0.02 1 1165 110 110 TRP HE3 H 7.128 0.02 1 1166 110 110 TRP HH2 H 6.589 0.02 1 1167 110 110 TRP HZ2 H 6.859 0.02 1 1168 110 110 TRP HZ3 H 6.587 0.02 1 1169 110 110 TRP C C 177.691 0.4 1 1170 110 110 TRP CA C 62.078 0.4 1 1171 110 110 TRP CB C 29.275 0.4 1 1172 110 110 TRP CD1 C 128.409 0.4 1 1173 110 110 TRP CE3 C 119.7 0.4 1 1174 110 110 TRP CH2 C 121.583 0.4 1 1175 110 110 TRP CZ2 C 114.165 0.4 1 1176 110 110 TRP CZ3 C 123.731 0.4 1 1177 110 110 TRP N N 120.045 0.1 1 1178 110 110 TRP NE1 N 131.677 0.1 1 1179 111 111 PHE H H 8.668 0.02 1 1180 111 111 PHE HA H 3.436 0.02 1 1181 111 111 PHE HB2 H 2.76 0.02 2 1182 111 111 PHE HB3 H 3.025 0.02 2 1183 111 111 PHE HD1 H 6.924 0.02 3 1184 111 111 PHE HD2 H 6.924 0.02 3 1185 111 111 PHE HE1 H 6.499 0.02 3 1186 111 111 PHE HE2 H 6.499 0.02 3 1187 111 111 PHE HZ H 6.058 0.02 1 1188 111 111 PHE C C 176.547 0.4 1 1189 111 111 PHE CA C 62.182 0.4 1 1190 111 111 PHE CB C 39.904 0.4 1 1191 111 111 PHE CD1 C 131.782 0.4 1 1192 111 111 PHE CD2 C 131.782 0.4 1 1193 111 111 PHE CE1 C 131.131 0.4 1 1194 111 111 PHE CE2 C 131.131 0.4 1 1195 111 111 PHE CZ C 129.533 0.4 1 1196 111 111 PHE N N 117.907 0.1 1 1197 112 112 GLN H H 8.254 0.02 1 1198 112 112 GLN HA H 3.685 0.02 1 1199 112 112 GLN HB2 H 1.955 0.02 2 1200 112 112 GLN HB3 H 2.053 0.02 2 1201 112 112 GLN HE21 H 6.753 0.02 2 1202 112 112 GLN HE22 H 7.495 0.02 2 1203 112 112 GLN HG2 H 2.26 0.02 1 1204 112 112 GLN HG3 H 2.26 0.02 1 1205 112 112 GLN C C 178.503 0.4 1 1206 112 112 GLN CA C 58.624 0.4 1 1207 112 112 GLN CB C 27.98 0.4 1 1208 112 112 GLN CG C 33.749 0.4 1 1209 112 112 GLN N N 116.394 0.1 1 1210 112 112 GLN NE2 N 111.618 0.1 1 1211 113 113 SER H H 7.741 0.02 1 1212 113 113 SER HA H 4.036 0.02 1 1213 113 113 SER HB2 H 3.567 0.02 2 1214 113 113 SER HB3 H 3.729 0.02 2 1215 113 113 SER C C 176.428 0.4 1 1216 113 113 SER CA C 62.062 0.4 1 1217 113 113 SER CB C 62.655 0.4 1 1218 113 113 SER N N 114.734 0.1 1 1219 114 114 ILE H H 7.915 0.02 1 1220 114 114 ILE HA H 3.559 0.02 1 1221 114 114 ILE HB H 1.461 0.02 1 1222 114 114 ILE HD1 H 0.621 0.02 1 1223 114 114 ILE HG12 H 0.707 0.02 2 1224 114 114 ILE HG13 H 1.95 0.02 2 1225 114 114 ILE HG2 H 0.778 0.02 1 1226 114 114 ILE C C 178.594 0.4 1 1227 114 114 ILE CA C 65.364 0.4 1 1228 114 114 ILE CB C 38.395 0.4 1 1229 114 114 ILE CD1 C 15.053 0.4 1 1230 114 114 ILE CG1 C 30.47 0.4 1 1231 114 114 ILE CG2 C 18.751 0.4 1 1232 114 114 ILE N N 119.893 0.1 1 1233 115 115 ARG H H 8.581 0.02 1 1234 115 115 ARG HA H 3.881 0.02 1 1235 115 115 ARG HB2 H 1.2 0.02 2 1236 115 115 ARG HB3 H 1.424 0.02 2 1237 115 115 ARG HD2 H 2.67 0.02 2 1238 115 115 ARG HD3 H 2.724 0.02 2 1239 115 115 ARG HG2 H 1.144 0.02 1 1240 115 115 ARG HG3 H 1.144 0.02 1 1241 115 115 ARG C C 177.921 0.4 1 1242 115 115 ARG CA C 58.689 0.4 1 1243 115 115 ARG CB C 29.134 0.4 1 1244 115 115 ARG CD C 43.174 0.4 1 1245 115 115 ARG CG C 26.812 0.4 1 1246 115 115 ARG N N 123.09 0.1 1 1247 116 116 GLU H H 7.653 0.02 1 1248 116 116 GLU HA H 3.959 0.02 1 1249 116 116 GLU HB2 H 2.007 0.02 2 1250 116 116 GLU HB3 H 2.054 0.02 2 1251 116 116 GLU HG2 H 2.262 0.02 2 1252 116 116 GLU HG3 H 2.414 0.02 2 1253 116 116 GLU C C 178.178 0.4 1 1254 116 116 GLU CA C 58.767 0.4 1 1255 116 116 GLU CB C 29.501 0.4 1 1256 116 116 GLU CG C 36.504 0.4 1 1257 116 116 GLU N N 116.356 0.1 1 1258 117 117 ILE H H 7.334 0.02 1 1259 117 117 ILE HA H 3.909 0.02 1 1260 117 117 ILE HB H 1.975 0.02 1 1261 117 117 ILE HD1 H 0.846 0.02 1 1262 117 117 ILE HG12 H 1.195 0.02 2 1263 117 117 ILE HG13 H 1.702 0.02 2 1264 117 117 ILE HG2 H 0.876 0.02 1 1265 117 117 ILE C C 177.733 0.4 1 1266 117 117 ILE CA C 63.443 0.4 1 1267 117 117 ILE CB C 39.059 0.4 1 1268 117 117 ILE CD1 C 14.866 0.4 1 1269 117 117 ILE CG1 C 28.815 0.4 1 1270 117 117 ILE CG2 C 17.981 0.4 1 1271 117 117 ILE N N 117.514 0.1 1 1272 118 118 THR H H 8.075 0.02 1 1273 118 118 THR HA H 4.367 0.02 1 1274 118 118 THR HB H 4.621 0.02 1 1275 118 118 THR HG2 H 1.293 0.02 1 1276 118 118 THR C C 176.05 0.4 1 1277 118 118 THR CA C 63.494 0.4 1 1278 118 118 THR CB C 70.326 0.4 1 1279 118 118 THR CG2 C 22.583 0.4 1 1280 118 118 THR N N 109.879 0.1 1 1281 119 119 TRP H H 8.283 0.02 1 1282 119 119 TRP HA H 4.792 0.02 1 1283 119 119 TRP HB2 H 3.248 0.02 2 1284 119 119 TRP HB3 H 3.373 0.02 2 1285 119 119 TRP HD1 H 7.223 0.02 1 1286 119 119 TRP HE1 H 10.049 0.02 1 1287 119 119 TRP HE3 H 7.61 0.02 1 1288 119 119 TRP HH2 H 7.132 0.02 1 1289 119 119 TRP HZ2 H 7.487 0.02 1 1290 119 119 TRP HZ3 H 7.232 0.02 1 1291 119 119 TRP C C 175.855 0.4 1 1292 119 119 TRP CA C 57.464 0.4 1 1293 119 119 TRP CB C 29.488 0.4 1 1294 119 119 TRP CD1 C 126.617 0.4 1 1295 119 119 TRP CE3 C 121.258 0.4 1 1296 119 119 TRP CH2 C 122.039 0.4 1 1297 119 119 TRP CZ2 C 114.66 0.4 1 1298 119 119 TRP CZ3 C 124.744 0.4 1 1299 119 119 TRP N N 124.034 0.1 1 1300 119 119 TRP NE1 N 128.842 0.1 1 1301 120 120 LYS H H 7.723 0.02 1 1302 120 120 LYS HA H 4.198 0.02 1 1303 120 120 LYS HB2 H 1.674 0.02 2 1304 120 120 LYS HB3 H 1.751 0.02 2 1305 120 120 LYS HD2 H 1.657 0.02 1 1306 120 120 LYS HD3 H 1.657 0.02 1 1307 120 120 LYS HE2 H 2.976 0.02 1 1308 120 120 LYS HE3 H 2.976 0.02 1 1309 120 120 LYS HG2 H 1.281 0.02 2 1310 120 120 LYS HG3 H 1.332 0.02 2 1311 120 120 LYS C C 176.162 0.4 1 1312 120 120 LYS CA C 56.049 0.4 1 1313 120 120 LYS CB C 32.924 0.4 1 1314 120 120 LYS CD C 28.922 0.4 1 1315 120 120 LYS CE C 41.912 0.4 1 1316 120 120 LYS CG C 24.532 0.4 1 1317 120 120 LYS N N 123.166 0.1 1 1318 121 121 ILE H H 7.874 0.02 1 1319 121 121 ILE HA H 4.035 0.02 1 1320 121 121 ILE HB H 1.799 0.02 1 1321 121 121 ILE HD1 H 0.847 0.02 1 1322 121 121 ILE HG12 H 1.136 0.02 2 1323 121 121 ILE HG13 H 1.435 0.02 2 1324 121 121 ILE HG2 H 0.873 0.02 1 1325 121 121 ILE C C 175.95 0.4 1 1326 121 121 ILE CA C 61.12 0.4 1 1327 121 121 ILE CB C 38.708 0.4 1 1328 121 121 ILE CD1 C 13.086 0.4 1 1329 121 121 ILE CG1 C 27.43 0.4 1 1330 121 121 ILE CG2 C 17.497 0.4 1 1331 121 121 ILE N N 121.301 0.1 1 1332 122 122 ASP H H 8.317 0.02 1 1333 122 122 ASP HA H 4.677 0.02 1 1334 122 122 ASP HB2 H 2.619 0.02 2 1335 122 122 ASP HB3 H 2.712 0.02 2 1336 122 122 ASP C C 176.278 0.4 1 1337 122 122 ASP CA C 54.157 0.4 1 1338 122 122 ASP CB C 41.316 0.4 1 1339 122 122 ASP N N 124.058 0.1 1 1340 123 123 THR H H 8.003 0.02 1 1341 123 123 THR HA H 4.307 0.02 1 1342 123 123 THR HB H 4.227 0.02 1 1343 123 123 THR HG2 H 1.178 0.02 1 1344 123 123 THR C C 173.831 0.4 1 1345 123 123 THR CA C 61.715 0.4 1 1346 123 123 THR CB C 69.736 0.4 1 1347 123 123 THR CG2 C 21.476 0.4 1 1348 123 123 THR N N 114.853 0.1 1 1349 124 124 LYS H H 7.933 0.02 1 1350 124 124 LYS HA H 4.149 0.02 1 1351 124 124 LYS HB2 H 1.738 0.02 2 1352 124 124 LYS HB3 H 1.828 0.02 2 1353 124 124 LYS HD2 H 1.671 0.02 1 1354 124 124 LYS HD3 H 1.671 0.02 1 1355 124 124 LYS HE2 H 2.987 0.02 1 1356 124 124 LYS HE3 H 2.987 0.02 1 1357 124 124 LYS HG2 H 1.396 0.02 1 1358 124 124 LYS HG3 H 1.396 0.02 1 1359 124 124 LYS CA C 57.773 0.4 1 1360 124 124 LYS CB C 33.516 0.4 1 1361 124 124 LYS CD C 28.977 0.4 1 1362 124 124 LYS CE C 41.91 0.4 1 1363 124 124 LYS CG C 24.675 0.4 1 1364 124 124 LYS N N 128.92 0.1 1 stop_ save_