data_18805 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Homeobox Domain of Human ALX4, Northeast Structural Genomics Consortium (NESG) Target HR4490C ; _BMRB_accession_number 18805 _BMRB_flat_file_name bmr18805.str _Entry_type original _Submission_date 2012-10-24 _Accession_date 2012-10-24 _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 Xu Xianzhong . . 2 Eletsky Alexander . . 3 Pulavarti S.V.S.R.K. . . 4 Lee Dan . . 5 Janjua Haleema . . 6 Xiao Rong . . 7 Acton Thomas B. . 8 Everett John K. . 9 Montelione Gaetano T. . 10 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 367 "13C chemical shifts" 259 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-21 original author . stop_ _Original_release_date 2012-11-21 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of Homeobox Domain of Human ALX4, Northeast Structural Genomics Consortium (NESG) Target HR4490C' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Xianzhong . . 2 Eletsky Alexander . . 3 Pulavarti S.V.S.R.K. . . 4 Lee Dan . . 5 Janjua Haleema . . 6 Xiao Rong . . 7 Acton Thomas B. . 8 Everett John K. . 9 Montelione Gaetano T. . 10 Szyperski Thomas . . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HR4490C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HR4490C $HR4490C 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_HR4490C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HR4490C _Molecular_mass 9356.744 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; SHMSNKGKKRRNRTTFTSYQ LEELEKVFQKTHYPDVYARE QLAMRTDLTEARVQVWFQNR RAKWRKRERFGQMQQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . SER 2 . HIS 3 . MET 4 209 SER 5 210 ASN 6 211 LYS 7 212 GLY 8 213 LYS 9 214 LYS 10 215 ARG 11 216 ARG 12 217 ASN 13 218 ARG 14 219 THR 15 220 THR 16 221 PHE 17 222 THR 18 223 SER 19 224 TYR 20 225 GLN 21 226 LEU 22 227 GLU 23 228 GLU 24 229 LEU 25 230 GLU 26 231 LYS 27 232 VAL 28 233 PHE 29 234 GLN 30 235 LYS 31 236 THR 32 237 HIS 33 238 TYR 34 239 PRO 35 240 ASP 36 241 VAL 37 242 TYR 38 243 ALA 39 244 ARG 40 245 GLU 41 246 GLN 42 247 LEU 43 248 ALA 44 249 MET 45 250 ARG 46 251 THR 47 252 ASP 48 253 LEU 49 254 THR 50 255 GLU 51 256 ALA 52 257 ARG 53 258 VAL 54 259 GLN 55 260 VAL 56 261 TRP 57 262 PHE 58 263 GLN 59 264 ASN 60 265 ARG 61 266 ARG 62 267 ALA 63 268 LYS 64 269 TRP 65 270 ARG 66 271 LYS 67 272 ARG 68 273 GLU 69 274 ARG 70 275 PHE 71 276 GLY 72 277 GLN 73 278 MET 74 279 GLN 75 280 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2M0C "Solution Nmr Structure Of Homeobox Domain Of Human Alx4, Northeast Structural Genomics Consortium (Nesg) Target Hr4490c" 100.00 75 100.00 100.00 1.13e-46 DBJ BAB47417 "KIAA1788 protein [Homo sapiens]" 96.00 413 100.00 100.00 1.78e-43 DBJ BAG11360 "aristaless-like homeobox 4 [synthetic construct]" 96.00 411 100.00 100.00 2.05e-43 EMBL CAC15060 "homeodomain transcription factor ALX4 [Homo sapiens]" 96.00 411 100.00 100.00 2.05e-43 EMBL CAC15120 "homeodomain transcription factor ALX4 [Homo sapiens]" 96.00 411 100.00 100.00 2.05e-43 EMBL CAF99670 "unnamed protein product, partial [Tetraodon nigroviridis]" 96.00 263 98.61 100.00 1.97e-43 EMBL CAG08730 "unnamed protein product, partial [Tetraodon nigroviridis]" 96.00 249 98.61 100.00 1.39e-43 EMBL CAJ14976 "aristaless-like homeobox 4 [Bos taurus]" 96.00 397 100.00 100.00 2.08e-42 GB AAC39943 "paired-type homeodomain transcription factor [Mus musculus]" 96.00 399 100.00 100.00 1.35e-42 GB AAC61772 "paired type homeodomain protein [Gallus gallus]" 96.00 387 100.00 100.00 2.12e-42 GB AAG23961 "aristaless-like 4 [Homo sapiens]" 96.00 410 100.00 100.00 2.41e-43 GB AAI35030 "Zgc:162606 protein [Danio rerio]" 96.00 364 98.61 100.00 9.41e-43 GB AAI66622 "ALX homeobox 4 [synthetic construct]" 96.00 411 100.00 100.00 2.05e-43 REF NP_001025475 "homeobox protein aristaless-like 4 [Bos taurus]" 96.00 397 100.00 100.00 2.08e-42 REF NP_001100023 "homeobox protein aristaless-like 4 [Rattus norvegicus]" 96.00 399 98.61 100.00 6.26e-42 REF NP_031468 "homeobox protein aristaless-like 4 [Mus musculus]" 96.00 399 100.00 100.00 1.35e-42 REF NP_068745 "homeobox protein aristaless-like 4 [Homo sapiens]" 96.00 411 100.00 100.00 2.05e-43 REF NP_989493 "homeobox protein aristaless-like 4 [Gallus gallus]" 96.00 387 100.00 100.00 2.12e-42 SP O35137 "RecName: Full=Homeobox protein aristaless-like 4; AltName: Full=ALX-4" 96.00 399 100.00 100.00 1.35e-42 SP Q4LAL6 "RecName: Full=Homeobox protein aristaless-like 4" 96.00 397 100.00 100.00 2.08e-42 SP Q9H161 "RecName: Full=Homeobox protein aristaless-like 4" 96.00 411 100.00 100.00 2.05e-43 TPG DAA21782 "TPA: homeobox protein aristaless-like 4 [Bos taurus]" 69.33 246 100.00 100.00 4.13e-28 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 $HR4490C Human 9606 Eukaryota Metazoa Homo sapiens ALX4 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 $HR4490C 'recombinant technology' . Escherichia coli BL21(DE3)pMgK pET15Nano6HT_NESG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HR4490C.003 _Saveframe_category sample _Sample_type solution _Details '0.9mM HR4490C, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HR4490C 0.871 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' Tris-HCl 10 mM 'natural abundance' DSS 50 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_HR4490C.002 _Saveframe_category sample _Sample_type solution _Details '0.6 mM HR4490C, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HR4490C 0.6 mM '[5% 13C; U-100% 15N]' 'sodium chloride' 100 mM 'natural abundance' DTT 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' Tris-HCl 10 mM 'natural abundance' DSS 50 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'refinement,structure solution,geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AS-DP _Saveframe_category software _Name AS-DP _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.3.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis,chemical shift assignment' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.2D loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Bhattacharya, Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_PROSA _Saveframe_category software _Name PROSA _Version . loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CSI _Saveframe_category software _Name CSI _Version . loop_ _Vendor _Address _Electronic_address 'Wishart and Sykes' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'HCN, cold probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details 'HCN, cold probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $HR4490C.003 save_ save_2D_1H-13C_HSQC_ali_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC ali' _Sample_label $HR4490C.003 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $HR4490C.003 save_ save_(4,3)D_GFT_CABCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT CABCA(CO)NH' _Sample_label $HR4490C.003 save_ save_2D_1H-13C_HSQC_aro_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aro' _Sample_label $HR4490C.003 save_ save_(4,3)D_GFT_HNCABCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HNCABCA' _Sample_label $HR4490C.003 save_ save_3D_simultaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simultaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Sample_label $HR4490C.003 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $HR4490C.003 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $HR4490C.003 save_ save_3D_(H)CCH-TOCSY_ali_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY ali' _Sample_label $HR4490C.003 save_ save_(4,3)D_GFT_HCCH-COSY_ali_11 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HCCH-COSY ali' _Sample_label $HR4490C.003 save_ save_(4,3)D_GFT_HCCH-COSY_aro_12 _Saveframe_category NMR_applied_experiment _Experiment_name '(4,3)D GFT HCCH-COSY aro' _Sample_label $HR4490C.003 save_ save_2D_15N_HSQC_His_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC His' _Sample_label $HR4490C.003 save_ save_2D_13C_CT-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C CT-HSQC' _Sample_label $HR4490C.002 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_HR4490C.str _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC ali' '3D HNCO' '(4,3)D GFT CABCA(CO)NH' '2D 1H-13C HSQC aro' '(4,3)D GFT HNCABCA' '3D HN(CA)CO' '3D (H)CCH-TOCSY ali' '(4,3)D GFT HCCH-COSY ali' '(4,3)D GFT HCCH-COSY aro' '2D 15N HSQC His' '2D 13C CT-HSQC' stop_ loop_ _Sample_label $HR4490C.003 $HR4490C.002 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $DSS _Mol_system_component_name HR4490C _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 16 16 PHE H H 9.114 0.02 1 2 16 16 PHE HA H 5.000 0.02 1 3 16 16 PHE HB2 H 2.799 0.02 1 4 16 16 PHE HB3 H 3.179 0.02 1 5 16 16 PHE HD1 H 7.239 0.02 1 6 16 16 PHE HD2 H 7.239 0.02 1 7 16 16 PHE HE1 H 7.309 0.02 1 8 16 16 PHE HE2 H 7.309 0.02 1 9 16 16 PHE HZ H 7.445 0.02 1 10 16 16 PHE C C 176.744 0.40 1 11 16 16 PHE CA C 57.425 0.40 1 12 16 16 PHE CB C 41.475 0.40 1 13 16 16 PHE CD1 C 131.579 0.40 1 14 16 16 PHE CE1 C 131.303 0.40 1 15 16 16 PHE CZ C 129.329 0.40 1 16 17 17 THR H H 9.106 0.02 1 17 17 17 THR HA H 4.552 0.02 1 18 17 17 THR HB H 4.828 0.02 1 19 17 17 THR HG2 H 1.345 0.02 1 20 17 17 THR C C 175.352 0.40 1 21 17 17 THR CA C 60.392 0.40 1 22 17 17 THR CB C 71.013 0.40 1 23 17 17 THR CG2 C 21.735 0.40 1 24 17 17 THR N N 113.394 0.40 1 25 18 18 SER HA H 4.146 0.02 1 26 18 18 SER HB2 H 4.145 0.02 2 27 18 18 SER HB3 H 3.985 0.02 2 28 18 18 SER C C 176.860 0.40 1 29 18 18 SER CA C 62.173 0.40 1 30 18 18 SER CB C 62.172 0.40 1 31 19 19 TYR H H 8.145 0.02 1 32 19 19 TYR HA H 4.340 0.02 1 33 19 19 TYR HB2 H 2.758 0.02 2 34 19 19 TYR HB3 H 3.257 0.02 2 35 19 19 TYR HD1 H 7.103 0.02 1 36 19 19 TYR HD2 H 7.103 0.02 1 37 19 19 TYR HE1 H 6.816 0.02 1 38 19 19 TYR HE2 H 6.816 0.02 1 39 19 19 TYR C C 176.860 0.40 1 40 19 19 TYR CA C 60.736 0.40 1 41 19 19 TYR CB C 38.557 0.40 1 42 19 19 TYR CD2 C 133.070 0.40 1 43 19 19 TYR CE2 C 118.249 0.40 1 44 19 19 TYR N N 121.561 0.40 1 45 20 20 GLN H H 7.545 0.02 1 46 20 20 GLN HA H 3.359 0.02 1 47 20 20 GLN HB2 H 2.634 0.02 1 48 20 20 GLN HB3 H 1.608 0.02 1 49 20 20 GLN HG2 H 2.532 0.02 2 50 20 20 GLN HG3 H 2.735 0.02 2 51 20 20 GLN HE21 H 8.030 0.02 2 52 20 20 GLN HE22 H 6.808 0.02 2 53 20 20 GLN C C 177.344 0.40 1 54 20 20 GLN CA C 59.633 0.40 1 55 20 20 GLN CB C 27.866 0.40 1 56 20 20 GLN CG C 35.072 0.40 1 57 20 20 GLN N N 116.967 0.40 1 58 20 20 GLN NE2 N 110.933 0.40 1 59 21 21 LEU H H 8.116 0.02 1 60 21 21 LEU HA H 3.532 0.02 1 61 21 21 LEU HB2 H 1.770 0.02 1 62 21 21 LEU HB3 H 1.487 0.02 1 63 21 21 LEU HG H 1.669 0.02 1 64 21 21 LEU HD1 H 0.910 0.02 1 65 21 21 LEU HD2 H 0.739 0.02 1 66 21 21 LEU C C 178.858 0.40 1 67 21 21 LEU CA C 57.774 0.40 1 68 21 21 LEU CB C 41.660 0.40 1 69 21 21 LEU CG C 26.707 0.40 1 70 21 21 LEU CD1 C 25.155 0.40 1 71 21 21 LEU CD2 C 23.283 0.40 1 72 21 21 LEU N N 115.751 0.40 1 73 22 22 GLU H H 8.108 0.02 1 74 22 22 GLU HA H 3.876 0.02 1 75 22 22 GLU HB2 H 1.965 0.02 2 76 22 22 GLU HB3 H 2.169 0.02 2 77 22 22 GLU HG2 H 2.179 0.02 2 78 22 22 GLU HG3 H 2.379 0.02 2 79 22 22 GLU C C 179.617 0.40 1 80 22 22 GLU CA C 59.244 0.40 1 81 22 22 GLU CB C 29.454 0.40 1 82 22 22 GLU CG C 36.454 0.40 1 83 22 22 GLU N N 118.939 0.40 1 84 23 23 GLU H H 7.631 0.02 1 85 23 23 GLU HA H 3.699 0.02 1 86 23 23 GLU HB2 H 1.544 0.02 2 87 23 23 GLU HB3 H 1.673 0.02 2 88 23 23 GLU HG2 H 1.564 0.02 2 89 23 23 GLU HG3 H 1.767 0.02 2 90 23 23 GLU C C 179.328 0.40 1 91 23 23 GLU CA C 58.616 0.40 1 92 23 23 GLU CB C 29.191 0.40 1 93 23 23 GLU CG C 36.080 0.40 1 94 23 23 GLU N N 117.643 0.40 1 95 24 24 LEU H H 7.995 0.02 1 96 24 24 LEU HA H 3.490 0.02 1 97 24 24 LEU HB2 H 0.467 0.02 1 98 24 24 LEU HB3 H -1.161 0.02 1 99 24 24 LEU HG H 1.098 0.02 1 100 24 24 LEU HD1 H -0.749 0.02 1 101 24 24 LEU HD2 H 0.407 0.02 1 102 24 24 LEU C C 177.731 0.40 1 103 24 24 LEU CA C 58.732 0.40 1 104 24 24 LEU CB C 38.207 0.40 1 105 24 24 LEU CG C 26.230 0.40 1 106 24 24 LEU CD1 C 23.500 0.40 1 107 24 24 LEU CD2 C 23.192 0.40 1 108 24 24 LEU N N 122.218 0.40 1 109 25 25 GLU H H 7.833 0.02 1 110 25 25 GLU HA H 4.278 0.02 1 111 25 25 GLU HB2 H 1.940 0.02 2 112 25 25 GLU HB3 H 2.129 0.02 2 113 25 25 GLU HG2 H 2.371 0.02 2 114 25 25 GLU HG3 H 2.457 0.02 2 115 25 25 GLU C C 179.059 0.40 1 116 25 25 GLU CA C 58.612 0.40 1 117 25 25 GLU CB C 28.957 0.40 1 118 25 25 GLU CG C 34.525 0.40 1 119 25 25 GLU N N 118.406 0.40 1 120 26 26 LYS H H 7.795 0.02 1 121 26 26 LYS HA H 3.978 0.02 1 122 26 26 LYS HB2 H 1.816 0.02 2 123 26 26 LYS HB3 H 1.903 0.02 2 124 26 26 LYS HG2 H 1.429 0.02 2 125 26 26 LYS HG3 H 1.671 0.02 2 126 26 26 LYS HD2 H 1.617 0.02 2 127 26 26 LYS HD3 H 1.672 0.02 2 128 26 26 LYS HE2 H 2.851 0.02 1 129 26 26 LYS HE3 H 2.851 0.02 1 130 26 26 LYS C C 180.388 0.40 1 131 26 26 LYS CA C 59.919 0.40 1 132 26 26 LYS CB C 32.821 0.40 1 133 26 26 LYS CG C 25.853 0.40 1 134 26 26 LYS CD C 29.755 0.40 1 135 26 26 LYS CE C 41.940 0.40 1 136 26 26 LYS N N 118.033 0.40 1 137 27 27 VAL H H 7.316 0.02 1 138 27 27 VAL HA H 3.853 0.02 1 139 27 27 VAL HB H 2.384 0.02 1 140 27 27 VAL HG1 H 1.017 0.02 1 141 27 27 VAL HG2 H 1.132 0.02 1 142 27 27 VAL C C 177.057 0.40 1 143 27 27 VAL CA C 66.944 0.40 1 144 27 27 VAL CB C 31.034 0.40 1 145 27 27 VAL CG1 C 21.608 0.40 1 146 27 27 VAL CG2 C 23.956 0.40 1 147 27 27 VAL N N 118.207 0.40 1 148 28 28 PHE H H 8.540 0.02 1 149 28 28 PHE HA H 4.744 0.02 1 150 28 28 PHE HB2 H 3.143 0.02 1 151 28 28 PHE HB3 H 3.222 0.02 1 152 28 28 PHE HD1 H 7.114 0.02 1 153 28 28 PHE HD2 H 7.114 0.02 1 154 28 28 PHE HE1 H 6.650 0.02 1 155 28 28 PHE HE2 H 6.650 0.02 1 156 28 28 PHE HZ H 5.845 0.02 1 157 28 28 PHE C C 175.721 0.40 1 158 28 28 PHE CA C 61.452 0.40 1 159 28 28 PHE CB C 38.872 0.40 1 160 28 28 PHE CD1 C 131.692 0.40 1 161 28 28 PHE CE1 C 130.234 0.40 1 162 28 28 PHE CZ C 127.831 0.40 1 163 28 28 PHE N N 122.791 0.40 1 164 29 29 GLN H H 8.129 0.02 1 165 29 29 GLN HA H 3.843 0.02 1 166 29 29 GLN HB2 H 2.078 0.02 2 167 29 29 GLN HB3 H 2.226 0.02 2 168 29 29 GLN HG2 H 2.674 0.02 1 169 29 29 GLN HG3 H 2.674 0.02 1 170 29 29 GLN HE21 H 7.937 0.02 1 171 29 29 GLN HE22 H 6.966 0.02 1 172 29 29 GLN C C 177.467 0.40 1 173 29 29 GLN CA C 57.595 0.40 1 174 29 29 GLN CB C 28.204 0.40 1 175 29 29 GLN CG C 34.013 0.40 1 176 29 29 GLN N N 112.048 0.40 1 177 29 29 GLN NE2 N 113.281 0.40 1 178 30 30 LYS H H 7.599 0.02 1 179 30 30 LYS HA H 4.260 0.02 1 180 30 30 LYS HB2 H 1.948 0.02 2 181 30 30 LYS HB3 H 2.025 0.02 2 182 30 30 LYS HG2 H 1.450 0.02 2 183 30 30 LYS HG3 H 1.596 0.02 2 184 30 30 LYS HD2 H 1.675 0.02 1 185 30 30 LYS HD3 H 1.675 0.02 1 186 30 30 LYS HE2 H 2.999 0.02 1 187 30 30 LYS HE3 H 2.999 0.02 1 188 30 30 LYS C C 176.920 0.40 1 189 30 30 LYS CA C 57.449 0.40 1 190 30 30 LYS CB C 33.450 0.40 1 191 30 30 LYS CG C 24.832 0.40 1 192 30 30 LYS CD C 29.050 0.40 1 193 30 30 LYS CE C 42.105 0.40 1 194 30 30 LYS N N 118.854 0.40 1 195 31 31 THR H H 8.840 0.02 1 196 31 31 THR HA H 4.279 0.02 1 197 31 31 THR HB H 4.091 0.02 1 198 31 31 THR HG2 H 0.952 0.02 1 199 31 31 THR C C 171.092 0.40 1 200 31 31 THR CA C 59.113 0.40 1 201 31 31 THR CB C 69.375 0.40 1 202 31 31 THR CG2 C 19.057 0.40 1 203 31 31 THR N N 115.210 0.40 1 204 32 32 HIS H H 8.342 0.02 1 205 32 32 HIS HA H 4.343 0.02 1 206 32 32 HIS HB2 H 2.382 0.02 2 207 32 32 HIS HB3 H 2.651 0.02 2 208 32 32 HIS HD2 H 5.884 0.02 1 209 32 32 HIS HE1 H 5.822 0.02 1 210 32 32 HIS C C 174.598 0.40 1 211 32 32 HIS CA C 55.323 0.40 1 212 32 32 HIS CB C 30.975 0.40 1 213 32 32 HIS CD2 C 117.685 0.40 1 214 32 32 HIS CE1 C 135.723 0.40 1 215 32 32 HIS N N 123.048 0.40 1 216 33 33 TYR H H 8.109 0.02 1 217 33 33 TYR HA H 4.703 0.02 1 218 33 33 TYR HB2 H 2.562 0.02 2 219 33 33 TYR HB3 H 2.975 0.02 2 220 33 33 TYR HD1 H 7.057 0.02 1 221 33 33 TYR HD2 H 7.057 0.02 1 222 33 33 TYR HE1 H 6.819 0.02 1 223 33 33 TYR HE2 H 6.819 0.02 1 224 33 33 TYR C C 172.558 0.40 1 225 33 33 TYR CA C 55.146 0.40 1 226 33 33 TYR CB C 38.868 0.40 1 227 33 33 TYR CD2 C 133.544 0.40 1 228 33 33 TYR CE2 C 117.938 0.40 1 229 33 33 TYR N N 114.650 0.40 1 230 34 34 PRO HA H 4.273 0.02 1 231 34 34 PRO HB2 H 1.515 0.02 1 232 34 34 PRO HB3 H 1.515 0.02 1 233 34 34 PRO HG2 H 0.134 0.02 2 234 34 34 PRO HG3 H 1.042 0.02 2 235 34 34 PRO HD2 H 2.920 0.02 2 236 34 34 PRO HD3 H 3.097 0.02 2 237 34 34 PRO C C 177.097 0.40 1 238 34 34 PRO CA C 62.413 0.40 1 239 34 34 PRO CB C 30.790 0.40 1 240 34 34 PRO CG C 25.621 0.40 1 241 34 34 PRO CD C 50.603 0.40 1 242 35 35 ASP H H 8.547 0.02 1 243 35 35 ASP HA H 4.447 0.02 1 244 35 35 ASP HB2 H 2.822 0.02 2 245 35 35 ASP HB3 H 3.233 0.02 2 246 35 35 ASP C C 175.603 0.40 1 247 35 35 ASP CA C 52.685 0.40 1 248 35 35 ASP CB C 40.952 0.40 1 249 35 35 ASP N N 124.197 0.40 1 250 36 36 VAL H H 8.281 0.02 1 251 36 36 VAL HA H 3.473 0.02 1 252 36 36 VAL HB H 1.951 0.02 1 253 36 36 VAL HG1 H 0.685 0.02 1 254 36 36 VAL HG2 H 0.916 0.02 1 255 36 36 VAL C C 176.268 0.40 1 256 36 36 VAL CA C 66.404 0.40 1 257 36 36 VAL CB C 31.419 0.40 1 258 36 36 VAL CG1 C 19.421 0.40 1 259 36 36 VAL CG2 C 21.858 0.40 1 260 36 36 VAL N N 118.006 0.40 1 261 37 37 TYR H H 7.423 0.02 1 262 37 37 TYR HA H 4.305 0.02 1 263 37 37 TYR HB2 H 3.086 0.02 1 264 37 37 TYR HB3 H 3.086 0.02 1 265 37 37 TYR HD1 H 7.200 0.02 1 266 37 37 TYR HD2 H 7.200 0.02 1 267 37 37 TYR HE1 H 6.817 0.02 1 268 37 37 TYR HE2 H 6.817 0.02 1 269 37 37 TYR C C 178.136 0.40 1 270 37 37 TYR CA C 60.808 0.40 1 271 37 37 TYR CB C 37.392 0.40 1 272 37 37 TYR CD2 C 133.141 0.40 1 273 37 37 TYR CE2 C 118.265 0.40 1 274 37 37 TYR N N 121.225 0.40 1 275 38 38 ALA H H 8.376 0.02 1 276 38 38 ALA HA H 4.071 0.02 1 277 38 38 ALA HB H 1.454 0.02 1 278 38 38 ALA C C 182.258 0.40 1 279 38 38 ALA CA C 54.885 0.40 1 280 38 38 ALA CB C 18.336 0.40 1 281 38 38 ALA N N 122.550 0.40 1 282 39 39 ARG H H 8.699 0.02 1 283 39 39 ARG HA H 3.834 0.02 1 284 39 39 ARG HB2 H 2.218 0.02 1 285 39 39 ARG HB3 H 1.614 0.02 1 286 39 39 ARG HG2 H 1.998 0.02 2 287 39 39 ARG HG3 H 0.686 0.02 2 288 39 39 ARG HD2 H 2.826 0.02 2 289 39 39 ARG HD3 H 3.256 0.02 2 290 39 39 ARG C C 178.142 0.40 1 291 39 39 ARG CA C 60.991 0.40 1 292 39 39 ARG CB C 31.335 0.40 1 293 39 39 ARG CG C 29.266 0.40 1 294 39 39 ARG CD C 43.873 0.40 1 295 39 39 ARG N N 117.400 0.40 1 296 40 40 GLU H H 8.672 0.02 1 297 40 40 GLU HA H 3.943 0.02 1 298 40 40 GLU HB2 H 2.057 0.02 2 299 40 40 GLU HB3 H 2.270 0.02 2 300 40 40 GLU HG2 H 2.194 0.02 2 301 40 40 GLU HG3 H 2.500 0.02 2 302 40 40 GLU C C 179.598 0.40 1 303 40 40 GLU CA C 59.805 0.40 1 304 40 40 GLU CB C 29.508 0.40 1 305 40 40 GLU CG C 36.544 0.40 1 306 40 40 GLU N N 121.231 0.40 1 307 41 41 GLN H H 8.264 0.02 1 308 41 41 GLN HA H 3.958 0.02 1 309 41 41 GLN HB2 H 2.039 0.02 2 310 41 41 GLN HB3 H 2.010 0.02 2 311 41 41 GLN HG2 H 2.197 0.02 2 312 41 41 GLN HG3 H 2.129 0.02 2 313 41 41 GLN HE21 H 7.255 0.02 2 314 41 41 GLN HE22 H 6.856 0.02 2 315 41 41 GLN C C 178.675 0.40 1 316 41 41 GLN CA C 58.594 0.40 1 317 41 41 GLN CB C 28.396 0.40 1 318 41 41 GLN CG C 33.884 0.40 1 319 41 41 GLN N N 118.662 0.40 1 320 41 41 GLN NE2 N 113.895 0.40 1 321 42 42 LEU H H 7.909 0.02 1 322 42 42 LEU HA H 4.009 0.02 1 323 42 42 LEU HB2 H 1.855 0.02 1 324 42 42 LEU HB3 H 1.813 0.02 1 325 42 42 LEU HG H 1.540 0.02 1 326 42 42 LEU HD1 H 0.900 0.02 1 327 42 42 LEU HD2 H 0.996 0.02 1 328 42 42 LEU C C 179.727 0.40 1 329 42 42 LEU CA C 57.600 0.40 1 330 42 42 LEU CB C 42.752 0.40 1 331 42 42 LEU CG C 27.254 0.40 1 332 42 42 LEU CD1 C 24.017 0.40 1 333 42 42 LEU CD2 C 26.240 0.40 1 334 42 42 LEU N N 121.044 0.40 1 335 43 43 ALA H H 8.647 0.02 1 336 43 43 ALA HA H 3.697 0.02 1 337 43 43 ALA HB H 1.388 0.02 1 338 43 43 ALA C C 179.056 0.40 1 339 43 43 ALA CA C 55.561 0.40 1 340 43 43 ALA CB C 17.186 0.40 1 341 43 43 ALA N N 124.342 0.40 1 342 44 44 MET H H 7.926 0.02 1 343 44 44 MET HA H 4.262 0.02 1 344 44 44 MET HB2 H 2.226 0.02 1 345 44 44 MET HB3 H 2.226 0.02 1 346 44 44 MET HG2 H 2.768 0.02 2 347 44 44 MET HG3 H 2.632 0.02 2 348 44 44 MET HE H 2.108 0.02 1 349 44 44 MET C C 179.154 0.40 1 350 44 44 MET CA C 58.569 0.40 1 351 44 44 MET CB C 32.138 0.40 1 352 44 44 MET CG C 31.903 0.40 1 353 44 44 MET CE C 16.930 0.40 1 354 44 44 MET N N 115.878 0.40 1 355 45 45 ARG H H 7.903 0.02 1 356 45 45 ARG HA H 4.402 0.02 1 357 45 45 ARG HB2 H 2.039 0.02 2 358 45 45 ARG HB3 H 1.914 0.02 2 359 45 45 ARG HG2 H 1.802 0.02 1 360 45 45 ARG HG3 H 1.802 0.02 1 361 45 45 ARG HD2 H 3.226 0.02 1 362 45 45 ARG HD3 H 3.226 0.02 1 363 45 45 ARG C C 177.591 0.40 1 364 45 45 ARG CA C 58.315 0.40 1 365 45 45 ARG CB C 30.909 0.40 1 366 45 45 ARG CG C 27.849 0.40 1 367 45 45 ARG CD C 43.483 0.40 1 368 45 45 ARG N N 116.503 0.40 1 369 46 46 THR H H 7.662 0.02 1 370 46 46 THR HA H 4.501 0.02 1 371 46 46 THR HB H 4.306 0.02 1 372 46 46 THR HG1 H 4.146 0.02 1 373 46 46 THR HG2 H 1.017 0.02 1 374 46 46 THR C C 174.417 0.40 1 375 46 46 THR CA C 61.808 0.40 1 376 46 46 THR CB C 70.714 0.40 1 377 46 46 THR CG2 C 22.737 0.40 1 378 46 46 THR N N 105.711 0.40 1 379 47 47 ASP H H 7.922 0.02 1 380 47 47 ASP HA H 4.472 0.02 1 381 47 47 ASP HB2 H 3.172 0.02 2 382 47 47 ASP HB3 H 2.692 0.02 2 383 47 47 ASP C C 174.537 0.40 1 384 47 47 ASP CA C 55.933 0.40 1 385 47 47 ASP CB C 39.565 0.40 1 386 47 47 ASP N N 120.391 0.40 1 387 48 48 LEU H H 8.072 0.02 1 388 48 48 LEU HA H 4.891 0.02 1 389 48 48 LEU HB2 H 1.576 0.02 1 390 48 48 LEU HB3 H 1.377 0.02 1 391 48 48 LEU HG H 1.662 0.02 1 392 48 48 LEU HD1 H 0.760 0.02 1 393 48 48 LEU HD2 H 0.969 0.02 1 394 48 48 LEU C C 176.180 0.40 1 395 48 48 LEU CA C 52.943 0.40 1 396 48 48 LEU CB C 46.638 0.40 1 397 48 48 LEU CG C 26.886 0.40 1 398 48 48 LEU CD1 C 26.026 0.40 1 399 48 48 LEU CD2 C 24.078 0.40 1 400 48 48 LEU N N 118.406 0.40 1 401 49 49 THR H H 7.071 0.02 1 402 49 49 THR HA H 4.597 0.02 1 403 49 49 THR HB H 4.683 0.02 1 404 49 49 THR HG2 H 1.325 0.02 1 405 49 49 THR C C 175.667 0.40 1 406 49 49 THR CA C 59.573 0.40 1 407 49 49 THR CB C 71.085 0.40 1 408 49 49 THR CG2 C 22.246 0.40 1 409 49 49 THR N N 106.891 0.40 1 410 50 50 GLU H H 9.271 0.02 1 411 50 50 GLU HA H 3.721 0.02 1 412 50 50 GLU HB2 H 1.991 0.02 2 413 50 50 GLU HB3 H 2.185 0.02 2 414 50 50 GLU HG2 H 2.160 0.02 2 415 50 50 GLU HG3 H 2.401 0.02 2 416 50 50 GLU C C 178.112 0.40 1 417 50 50 GLU CA C 60.982 0.40 1 418 50 50 GLU CB C 28.654 0.40 1 419 50 50 GLU CG C 36.643 0.40 1 420 50 50 GLU N N 124.013 0.40 1 421 51 51 ALA H H 8.377 0.02 1 422 51 51 ALA HA H 4.108 0.02 1 423 51 51 ALA HB H 1.451 0.02 1 424 51 51 ALA C C 180.493 0.40 1 425 51 51 ALA CA C 55.200 0.40 1 426 51 51 ALA CB C 18.397 0.40 1 427 51 51 ALA N N 119.708 0.40 1 428 52 52 ARG H H 7.756 0.02 1 429 52 52 ARG HA H 4.213 0.02 1 430 52 52 ARG HB2 H 1.970 0.02 2 431 52 52 ARG HB3 H 2.127 0.02 2 432 52 52 ARG HG2 H 1.830 0.02 2 433 52 52 ARG HG3 H 1.972 0.02 2 434 52 52 ARG HD2 H 3.224 0.02 2 435 52 52 ARG HD3 H 3.349 0.02 2 436 52 52 ARG HE H 8.708 0.02 1 437 52 52 ARG C C 179.734 0.40 1 438 52 52 ARG CA C 59.006 0.40 1 439 52 52 ARG CB C 30.626 0.40 1 440 52 52 ARG CG C 27.652 0.40 1 441 52 52 ARG CD C 43.445 0.40 1 442 52 52 ARG N N 117.740 0.40 1 443 52 52 ARG NE N 80.866 0.40 1 444 53 53 VAL H H 8.206 0.02 1 445 53 53 VAL HA H 3.706 0.02 1 446 53 53 VAL HB H 2.495 0.02 1 447 53 53 VAL HG1 H 1.095 0.02 1 448 53 53 VAL HG2 H 1.009 0.02 1 449 53 53 VAL C C 177.734 0.40 1 450 53 53 VAL CA C 67.350 0.40 1 451 53 53 VAL CB C 31.900 0.40 1 452 53 53 VAL CG1 C 22.816 0.40 1 453 53 53 VAL CG2 C 23.531 0.40 1 454 53 53 VAL N N 120.607 0.40 1 455 54 54 GLN H H 8.747 0.02 1 456 54 54 GLN HA H 4.401 0.02 1 457 54 54 GLN HB2 H 2.263 0.02 1 458 54 54 GLN HB3 H 2.263 0.02 1 459 54 54 GLN HG2 H 2.335 0.02 2 460 54 54 GLN HG3 H 2.464 0.02 2 461 54 54 GLN HE21 H 7.723 0.02 2 462 54 54 GLN HE22 H 6.691 0.02 2 463 54 54 GLN C C 179.055 0.40 1 464 54 54 GLN CA C 60.036 0.40 1 465 54 54 GLN CB C 28.509 0.40 1 466 54 54 GLN CG C 33.361 0.40 1 467 54 54 GLN N N 119.441 0.40 1 468 54 54 GLN NE2 N 110.877 0.40 1 469 55 55 VAL H H 7.973 0.02 1 470 55 55 VAL HA H 3.783 0.02 1 471 55 55 VAL HB H 2.244 0.02 1 472 55 55 VAL HG1 H 1.075 0.02 1 473 55 55 VAL HG2 H 1.177 0.02 1 474 55 55 VAL C C 177.751 0.40 1 475 55 55 VAL CA C 66.575 0.40 1 476 55 55 VAL CB C 32.017 0.40 1 477 55 55 VAL CG1 C 21.425 0.40 1 478 55 55 VAL CG2 C 23.241 0.40 1 479 55 55 VAL N N 119.951 0.40 1 480 56 56 TRP H H 8.351 0.02 1 481 56 56 TRP HA H 4.075 0.02 1 482 56 56 TRP HB2 H 3.189 0.02 1 483 56 56 TRP HB3 H 3.488 0.02 1 484 56 56 TRP HD1 H 6.607 0.02 1 485 56 56 TRP HE1 H 9.049 0.02 1 486 56 56 TRP HE3 H 6.459 0.02 1 487 56 56 TRP HZ2 H 7.146 0.02 1 488 56 56 TRP HZ3 H 5.506 0.02 1 489 56 56 TRP HH2 H 6.500 0.02 1 490 56 56 TRP C C 179.849 0.40 1 491 56 56 TRP CA C 63.249 0.40 1 492 56 56 TRP CB C 28.266 0.40 1 493 56 56 TRP CD1 C 126.938 0.40 1 494 56 56 TRP CE3 C 121.123 0.40 1 495 56 56 TRP CZ2 C 113.937 0.40 1 496 56 56 TRP CZ3 C 121.028 0.40 1 497 56 56 TRP CH2 C 123.617 0.40 1 498 56 56 TRP N N 121.386 0.40 1 499 56 56 TRP NE1 N 127.954 0.40 1 500 57 57 PHE H H 8.924 0.02 1 501 57 57 PHE HA H 3.629 0.02 1 502 57 57 PHE HB2 H 3.391 0.02 1 503 57 57 PHE HB3 H 3.195 0.02 1 504 57 57 PHE HD1 H 7.787 0.02 1 505 57 57 PHE HD2 H 7.787 0.02 1 506 57 57 PHE HE1 H 7.517 0.02 1 507 57 57 PHE HE2 H 7.517 0.02 1 508 57 57 PHE HZ H 7.399 0.02 1 509 57 57 PHE C C 178.058 0.40 1 510 57 57 PHE CA C 63.831 0.40 1 511 57 57 PHE CB C 39.161 0.40 1 512 57 57 PHE CD1 C 131.858 0.40 1 513 57 57 PHE CE1 C 131.694 0.40 1 514 57 57 PHE CZ C 129.986 0.40 1 515 57 57 PHE N N 118.444 0.40 1 516 58 58 GLN H H 8.322 0.02 1 517 58 58 GLN HA H 3.958 0.02 1 518 58 58 GLN HB2 H 2.172 0.02 2 519 58 58 GLN HB3 H 2.347 0.02 2 520 58 58 GLN HG2 H 2.459 0.02 2 521 58 58 GLN HG3 H 2.585 0.02 2 522 58 58 GLN HE21 H 7.479 0.02 2 523 58 58 GLN HE22 H 6.895 0.02 2 524 58 58 GLN C C 179.475 0.40 1 525 58 58 GLN CA C 59.730 0.40 1 526 58 58 GLN CB C 28.108 0.40 1 527 58 58 GLN CG C 33.731 0.40 1 528 58 58 GLN N N 119.552 0.40 1 529 58 58 GLN NE2 N 111.013 0.40 1 530 59 59 ASN H H 8.158 0.02 1 531 59 59 ASN HA H 4.344 0.02 1 532 59 59 ASN HB2 H 2.473 0.02 2 533 59 59 ASN HB3 H 2.668 0.02 2 534 59 59 ASN HD21 H 7.521 0.02 2 535 59 59 ASN HD22 H 6.976 0.02 2 536 59 59 ASN C C 177.212 0.40 1 537 59 59 ASN CA C 55.536 0.40 1 538 59 59 ASN CB C 37.920 0.40 1 539 59 59 ASN N N 119.095 0.40 1 540 59 59 ASN ND2 N 113.556 0.40 1 541 60 60 ARG H H 8.494 0.02 1 542 60 60 ARG HA H 3.383 0.02 1 543 60 60 ARG HB2 H -0.616 0.02 1 544 60 60 ARG HB3 H 0.587 0.02 1 545 60 60 ARG HG2 H -0.711 0.02 2 546 60 60 ARG HG3 H -0.337 0.02 2 547 60 60 ARG HD2 H 1.994 0.02 2 548 60 60 ARG HD3 H 2.292 0.02 2 549 60 60 ARG C C 179.622 0.40 1 550 60 60 ARG CA C 56.532 0.40 1 551 60 60 ARG CB C 27.904 0.40 1 552 60 60 ARG CG C 23.843 0.40 1 553 60 60 ARG CD C 40.477 0.40 1 554 60 60 ARG N N 124.480 0.40 1 555 61 61 ARG H H 8.310 0.02 1 556 61 61 ARG HA H 3.946 0.02 1 557 61 61 ARG HB2 H 1.809 0.02 2 558 61 61 ARG HB3 H 2.125 0.02 2 559 61 61 ARG HG2 H 1.274 0.02 2 560 61 61 ARG HG3 H 2.183 0.02 2 561 61 61 ARG HD2 H 2.848 0.02 2 562 61 61 ARG HD3 H 2.656 0.02 2 563 61 61 ARG C C 178.392 0.40 1 564 61 61 ARG CA C 60.599 0.40 1 565 61 61 ARG CB C 31.546 0.40 1 566 61 61 ARG CG C 30.503 0.40 1 567 61 61 ARG CD C 43.628 0.40 1 568 61 61 ARG N N 118.870 0.40 1 569 62 62 ALA H H 7.382 0.02 1 570 62 62 ALA HA H 4.163 0.02 1 571 62 62 ALA HB H 1.513 0.02 1 572 62 62 ALA C C 179.899 0.40 1 573 62 62 ALA CA C 55.109 0.40 1 574 62 62 ALA CB C 17.754 0.40 1 575 62 62 ALA N N 121.373 0.40 1 576 63 63 LYS H H 7.573 0.02 1 577 63 63 LYS HA H 3.986 0.02 1 578 63 63 LYS HB2 H 1.735 0.02 1 579 63 63 LYS HB3 H 1.735 0.02 1 580 63 63 LYS HG2 H 1.278 0.02 2 581 63 63 LYS HG3 H 1.406 0.02 2 582 63 63 LYS HD2 H 1.480 0.02 2 583 63 63 LYS HD3 H 1.670 0.02 2 584 63 63 LYS HE2 H 2.817 0.02 1 585 63 63 LYS HE3 H 2.817 0.02 1 586 63 63 LYS C C 178.259 0.40 1 587 63 63 LYS CA C 58.727 0.40 1 588 63 63 LYS CB C 32.634 0.40 1 589 63 63 LYS CG C 24.906 0.40 1 590 63 63 LYS CD C 29.381 0.40 1 591 63 63 LYS CE C 41.923 0.40 1 592 63 63 LYS N N 118.540 0.40 1 593 64 64 TRP H H 8.032 0.02 1 594 64 64 TRP HA H 4.436 0.02 1 595 64 64 TRP HB2 H 3.232 0.02 2 596 64 64 TRP HB3 H 3.579 0.02 2 597 64 64 TRP HD1 H 7.448 0.02 1 598 64 64 TRP HE1 H 10.357 0.02 1 599 64 64 TRP HE3 H 7.647 0.02 1 600 64 64 TRP HZ2 H 7.571 0.02 1 601 64 64 TRP HZ3 H 7.239 0.02 1 602 64 64 TRP HH2 H 7.311 0.02 1 603 64 64 TRP C C 177.662 0.40 1 604 64 64 TRP CA C 60.130 0.40 1 605 64 64 TRP CB C 29.138 0.40 1 606 64 64 TRP CD1 C 127.264 0.40 1 607 64 64 TRP CE3 C 120.295 0.40 1 608 64 64 TRP CZ2 C 114.787 0.40 1 609 64 64 TRP CZ3 C 122.042 0.40 1 610 64 64 TRP CH2 C 124.730 0.40 1 611 64 64 TRP N N 121.094 0.40 1 612 64 64 TRP NE1 N 130.118 0.40 1 613 65 65 ARG H H 8.232 0.02 1 614 65 65 ARG HA H 3.783 0.02 1 615 65 65 ARG HB2 H 1.934 0.02 2 616 65 65 ARG HB3 H 1.903 0.02 2 617 65 65 ARG HG2 H 1.694 0.02 2 618 65 65 ARG HG3 H 1.923 0.02 2 619 65 65 ARG HD2 H 3.221 0.02 2 620 65 65 ARG HD3 H 3.312 0.02 2 621 65 65 ARG C C 177.342 0.40 1 622 65 65 ARG CA C 58.290 0.40 1 623 65 65 ARG CB C 30.580 0.40 1 624 65 65 ARG CG C 27.926 0.40 1 625 65 65 ARG CD C 43.506 0.40 1 626 65 65 ARG N N 118.674 0.40 1 627 66 66 LYS H H 7.591 0.02 1 628 66 66 LYS HA H 4.122 0.02 1 629 66 66 LYS HB2 H 1.806 0.02 2 630 66 66 LYS HB3 H 1.881 0.02 2 631 66 66 LYS HG2 H 1.418 0.02 2 632 66 66 LYS HG3 H 1.520 0.02 2 633 66 66 LYS HD2 H 1.670 0.02 1 634 66 66 LYS HD3 H 1.670 0.02 1 635 66 66 LYS HE2 H 2.950 0.02 1 636 66 66 LYS HE3 H 2.950 0.02 1 637 66 66 LYS C C 177.060 0.40 1 638 66 66 LYS CA C 57.389 0.40 1 639 66 66 LYS CB C 32.659 0.40 1 640 66 66 LYS CG C 25.034 0.40 1 641 66 66 LYS CD C 29.137 0.40 1 642 66 66 LYS CE C 42.052 0.40 1 643 66 66 LYS N N 118.567 0.40 1 644 67 67 ARG H H 7.722 0.02 1 645 67 67 ARG HA H 4.183 0.02 1 646 67 67 ARG HB2 H 1.782 0.02 1 647 67 67 ARG HB3 H 1.782 0.02 1 648 67 67 ARG HG2 H 1.522 0.02 1 649 67 67 ARG HG3 H 1.522 0.02 1 650 67 67 ARG HD2 H 3.051 0.02 2 651 67 67 ARG HD3 H 2.969 0.02 2 652 67 67 ARG C C 176.830 0.40 1 653 67 67 ARG CA C 56.879 0.40 1 654 67 67 ARG CB C 30.226 0.40 1 655 67 67 ARG CG C 26.800 0.40 1 656 67 67 ARG CD C 43.151 0.40 1 657 67 67 ARG N N 119.185 0.40 1 658 68 68 GLU H H 8.157 0.02 1 659 68 68 GLU HA H 4.087 0.02 1 660 68 68 GLU HB2 H 1.697 0.02 2 661 68 68 GLU HB3 H 1.867 0.02 2 662 68 68 GLU HG2 H 2.008 0.02 1 663 68 68 GLU HG3 H 2.008 0.02 1 664 68 68 GLU C C 176.803 0.40 1 665 68 68 GLU CA C 57.076 0.40 1 666 68 68 GLU CB C 30.099 0.40 1 667 68 68 GLU CG C 36.173 0.40 1 668 68 68 GLU N N 120.614 0.40 1 669 69 69 ARG H H 7.974 0.02 1 670 69 69 ARG C C 176.270 0.40 1 671 69 69 ARG CA C 66.543 0.40 1 672 69 69 ARG CB C 32.203 0.40 1 673 69 69 ARG N N 120.012 0.40 1 674 70 70 PHE HA H 4.577 0.02 1 675 70 70 PHE HB2 H 2.999 0.02 2 676 70 70 PHE HB3 H 3.186 0.02 2 677 70 70 PHE HD1 H 7.244 0.02 1 678 70 70 PHE HD2 H 7.244 0.02 1 679 70 70 PHE HE1 H 7.244 0.02 1 680 70 70 PHE HE2 H 7.244 0.02 1 681 70 70 PHE HZ H 7.279 0.02 1 682 70 70 PHE CA C 58.021 0.40 1 683 70 70 PHE CB C 39.295 0.40 1 684 70 70 PHE CD2 C 131.666 0.40 1 685 70 70 PHE CE2 C 131.423 0.40 1 686 70 70 PHE CZ C 129.712 0.40 1 stop_ save_