data_17325 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of the 117 residue fragment of Engrailed 2, a partially disordered protein. ; _BMRB_accession_number 17325 _BMRB_flat_file_name bmr17325.str _Entry_type original _Submission_date 2010-11-27 _Accession_date 2010-11-27 _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 Augustyniak Rafal . . 2 Ferrage Fabien . . 3 Bodenhausen Geoffrey . . 4 Lequin Olivier . . 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" 520 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-12 update BMRB 'update entry citation' 2011-05-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Primary_reference _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignment of a 114-residue fragment of Engrailed 2 homeoprotein, a partially disordered protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21516336 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Augustyniak Rafal . . 2 Balayssac Stephane . . 3 Ferrage Fabien . . 4 Bodenhausen Geoffrey . . 5 Lequin Olivier . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 229 _Page_last 231 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Engrailed 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Engrailed 2' $Engrailed_2 stop_ _System_molecular_weight 13457.1 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Engrailed 2 homeodomain with N-terminal extension' save_ ######################## # Monomeric polymers # ######################## save_Engrailed_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Engrailed_2 _Molecular_mass 13457.1 _Mol_thiol_state 'all free' loop_ _Biological_function 'transcription factor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GPMELSVSSDSDSSQAGSNA GNQPMLWPAWVYCTRYSDRP SSGPRSRKPKKKNPNKEDKR PRTAFTAEQLQRLKAEFQTN RYLTEQRRQSLAQELGLNES QIKIWFQNKRAKIKKAT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 MET 4 GLU 5 LEU 6 SER 7 VAL 8 SER 9 SER 10 ASP 11 SER 12 ASP 13 SER 14 SER 15 GLN 16 ALA 17 GLY 18 SER 19 ASN 20 ALA 21 GLY 22 ASN 23 GLN 24 PRO 25 MET 26 LEU 27 TRP 28 PRO 29 ALA 30 TRP 31 VAL 32 TYR 33 CYS 34 THR 35 ARG 36 TYR 37 SER 38 ASP 39 ARG 40 PRO 41 SER 42 SER 43 GLY 44 PRO 45 ARG 46 SER 47 ARG 48 LYS 49 PRO 50 LYS 51 LYS 52 LYS 53 ASN 54 PRO 55 ASN 56 LYS 57 GLU 58 ASP 59 LYS 60 ARG 61 PRO 62 ARG 63 THR 64 ALA 65 PHE 66 THR 67 ALA 68 GLU 69 GLN 70 LEU 71 GLN 72 ARG 73 LEU 74 LYS 75 ALA 76 GLU 77 PHE 78 GLN 79 THR 80 ASN 81 ARG 82 TYR 83 LEU 84 THR 85 GLU 86 GLN 87 ARG 88 ARG 89 GLN 90 SER 91 LEU 92 ALA 93 GLN 94 GLU 95 LEU 96 GLY 97 LEU 98 ASN 99 GLU 100 SER 101 GLN 102 ILE 103 LYS 104 ILE 105 TRP 106 PHE 107 GLN 108 ASN 109 LYS 110 ARG 111 ALA 112 LYS 113 ILE 114 LYS 115 LYS 116 ALA 117 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 DBJ BAE34186 "unnamed protein product [Mus musculus]" 82.91 324 97.94 97.94 3.71e-52 EMBL CAA68362 "homoebox protein En-2 [Mus musculus]" 80.34 124 98.94 98.94 1.49e-60 GB AAA53438 "engrailed protein, partial [Gallus gallus]" 63.25 104 100.00 100.00 1.64e-43 GB AAA53527 "engrailed protein [Mus musculus]" 82.91 324 97.94 97.94 3.71e-52 GB AAF68670 "homeobox protein En-2 [Homo sapiens]" 63.25 104 98.65 98.65 2.55e-42 GB AAI41439 "Engrailed 2, partial [synthetic construct]" 82.91 324 97.94 97.94 3.71e-52 GB AAI46582 "Engrailed 2 [synthetic construct]" 82.91 324 97.94 97.94 3.71e-52 REF NP_001102684 "homeobox protein engrailed-2 [Rattus norvegicus]" 82.91 323 97.94 97.94 3.50e-52 REF NP_001254648 "homeobox protein engrailed-2 [Gallus gallus]" 97.44 289 100.00 100.00 1.23e-75 REF NP_034264 "homeobox protein engrailed-2 [Mus musculus]" 82.91 324 97.94 97.94 3.71e-52 REF XP_002187765 "PREDICTED: homeobox protein engrailed-2 [Taeniopygia guttata]" 97.44 265 98.25 99.12 1.05e-73 REF XP_002687029 "PREDICTED: homeobox protein engrailed-2 [Bos taurus]" 84.62 375 96.97 96.97 4.38e-52 SP P09066 "RecName: Full=Homeobox protein engrailed-2; Short=Homeobox protein en-2; Short=Mo-En-2" 82.91 324 97.94 97.94 3.71e-52 SP Q05917 "RecName: Full=Homeobox protein engrailed-2; Short=Gg-En-2; Short=Homeobox protein en-2" 97.44 289 100.00 100.00 1.23e-75 TPG DAA30339 "TPA: engrailed homeobox 2-like [Bos taurus]" 84.62 375 96.97 96.97 4.38e-52 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 $Engrailed_2 chicken 9031 Eukaryota Metazoa Gallus gallus En-2 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 $Engrailed_2 'recombinant technology' . Escherichia coli BL21RP pGEX stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'uniformly 15N labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Engrailed_2 0.6 mM [U-15N] D2O 10 % 'natural abundance' DSS 0.111 mM 'natural abundance' TCEP 10 mM 'natural abundance' 'AEBSF protease inhibitor' 1 uM 'natural abundance' leupeptin 2 uM 'natural abundance' 'pepstatin A' 2 uM 'natural abundance' EDTA 0.02 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium succinat' 40 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'uniformly 15N 13C labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Engrailed_2 0.6 mM '[U-13C; U-15N]' D2O 10 % 'natural abundance' DSS 0.111 mM 'natural abundance' TCEP 10 mM 'natural abundance' 'AEBSF protease inhibitor' 1 uM 'natural abundance' leupeptin 2 uM 'natural abundance' 'pepstatin A' 2 uM 'natural abundance' EDTA 0.02 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium succinat' 40 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'uniformly 15N and 13C labeled sample in D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Engrailed_2 0.6 mM '[U-13C; U-15N]' D2O 100 % 'natural abundance' DSS 0.111 mM 'natural abundance' TCEP 10 mM 'natural abundance' 'AEBSF protease inhibitor' 1 uM 'natural abundance' leupeptin 2 uM 'natural abundance' 'pepstatin A' 2 uM 'natural abundance' EDTA 0.02 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'sodium succinat' 40 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.0 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 500 _Details 'equiped with cryogenic probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HBCB(CGCD)HD_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBCB(CGCD)HD' _Sample_label $sample_3 save_ save_3D_HBCB(CGCE)HE_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBCB(CGCE)HE' _Sample_label $sample_3 save_ save_4D_HC(CC-TOCSY)CONH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HC(CC-TOCSY)CONH' _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 pH 6 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Spectra referenced with DSS' 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D H(CCO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D 1H-13C NOESY' '3D HBCB(CGCD)HD' '3D HBCB(CGCE)HE' '4D HC(CC-TOCSY)CONH' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Engrailed 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 2 2 PRO HA H 4.420 0.02 1 2 2 2 PRO HB2 H 2.288 0.02 2 3 2 2 PRO HB3 H 1.919 0.02 2 4 2 2 PRO HG2 H 1.984 0.02 2 5 2 2 PRO HG3 H 1.995 0.02 2 6 2 2 PRO HD2 H 3.551 0.02 2 7 2 2 PRO HD3 H 3.558 0.02 2 8 2 2 PRO C C 177.102 0.100 1 9 2 2 PRO CA C 63.150 0.100 1 10 2 2 PRO CB C 32.241 0.100 1 11 2 2 PRO CG C 26.744 0.100 1 12 2 2 PRO CD C 49.499 0.100 1 13 3 3 MET H H 8.543 0.02 1 14 3 3 MET HA H 4.436 0.02 1 15 3 3 MET HB2 H 2.062 0.02 2 16 3 3 MET HB3 H 2.074 0.02 2 17 3 3 MET HG2 H 2.589 0.02 2 18 3 3 MET HG3 H 2.603 0.02 2 19 3 3 MET C C 176.304 0.100 1 20 3 3 MET CA C 55.761 0.100 1 21 3 3 MET CB C 32.817 0.100 1 22 3 3 MET CG C 32.073 0.100 1 23 3 3 MET N N 120.090 0.100 1 24 4 4 GLU H H 8.321 0.02 1 25 4 4 GLU HA H 4.274 0.02 1 26 4 4 GLU HB2 H 1.966 0.02 2 27 4 4 GLU HB3 H 1.983 0.02 2 28 4 4 GLU C C 176.298 0.100 1 29 4 4 GLU CA C 56.472 0.100 1 30 4 4 GLU CB C 30.019 0.100 1 31 4 4 GLU CG C 36.056 0.100 1 32 4 4 GLU N N 122.032 0.100 1 33 5 5 LEU H H 8.180 0.02 1 34 5 5 LEU HA H 4.354 0.02 1 35 5 5 LEU HB2 H 1.584 0.02 2 36 5 5 LEU HB3 H 1.596 0.02 2 37 5 5 LEU C C 177.360 0.100 1 38 5 5 LEU CA C 55.022 0.100 1 39 5 5 LEU CB C 42.395 0.100 1 40 5 5 LEU CG C 26.786 0.100 1 41 5 5 LEU CD1 C 23.244 0.100 2 42 5 5 LEU CD2 C 24.531 0.100 2 43 5 5 LEU N N 123.051 0.100 1 44 6 6 SER H H 8.257 0.02 1 45 6 6 SER HA H 4.460 0.02 1 46 6 6 SER HB2 H 3.825 0.02 2 47 6 6 SER HB3 H 3.811 0.02 2 48 6 6 SER C C 174.518 0.100 1 49 6 6 SER CA C 58.084 0.100 1 50 6 6 SER CB C 63.692 0.100 1 51 6 6 SER N N 116.773 0.100 1 52 7 7 VAL H H 8.087 0.02 1 53 7 7 VAL HA H 4.195 0.02 1 54 7 7 VAL HB H 2.083 0.02 1 55 7 7 VAL HG1 H 0.898 0.02 2 56 7 7 VAL HG2 H 0.885 0.02 2 57 7 7 VAL C C 176.209 0.100 1 58 7 7 VAL CA C 61.933 0.100 1 59 7 7 VAL CB C 32.804 0.100 1 60 7 7 VAL CG1 C 20.093 0.100 2 61 7 7 VAL CG2 C 20.474 0.100 2 62 7 7 VAL N N 121.181 0.100 1 63 8 8 SER H H 8.358 0.02 1 64 8 8 SER HA H 4.497 0.02 1 65 8 8 SER HB2 H 3.859 0.02 2 66 8 8 SER HB3 H 3.844 0.02 2 67 8 8 SER C C 174.755 0.100 1 68 8 8 SER CA C 58.084 0.100 1 69 8 8 SER CB C 63.931 0.100 1 70 8 8 SER N N 119.163 0.100 1 71 9 9 SER H H 8.402 0.02 1 72 9 9 SER HA H 4.458 0.02 1 73 9 9 SER HB2 H 3.863 0.02 2 74 9 9 SER HB3 H 3.847 0.02 2 75 9 9 SER C C 174.481 0.100 1 76 9 9 SER CA C 58.283 0.100 1 77 9 9 SER CB C 63.830 0.100 1 78 9 9 SER N N 118.052 0.100 1 79 10 10 ASP H H 8.347 0.02 1 80 10 10 ASP HA H 4.623 0.02 1 81 10 10 ASP HB2 H 2.656 0.02 2 82 10 10 ASP HB3 H 2.637 0.02 2 83 10 10 ASP C C 176.527 0.100 1 84 10 10 ASP CA C 54.399 0.100 1 85 10 10 ASP CB C 41.009 0.100 1 86 10 10 ASP N N 122.259 0.100 1 87 11 11 SER H H 8.181 0.02 1 88 11 11 SER HA H 4.435 0.02 1 89 11 11 SER HB2 H 3.895 0.02 2 90 11 11 SER HB3 H 3.877 0.02 2 91 11 11 SER C C 174.566 0.100 1 92 11 11 SER CA C 58.638 0.100 1 93 11 11 SER CB C 63.824 0.100 1 94 11 11 SER N N 115.597 0.100 1 95 12 12 ASP H H 8.304 0.02 1 96 12 12 ASP HA H 4.634 0.02 1 97 12 12 ASP HB2 H 2.694 0.02 2 98 12 12 ASP HB3 H 2.683 0.02 2 99 12 12 ASP C C 176.802 0.100 1 100 12 12 ASP CA C 54.385 0.100 1 101 12 12 ASP CB C 41.054 0.100 1 102 12 12 ASP N N 122.219 0.100 1 103 13 13 SER H H 8.284 0.02 1 104 13 13 SER HA H 4.415 0.02 1 105 13 13 SER HB2 H 3.883 0.02 2 106 13 13 SER HB3 H 3.898 0.02 2 107 13 13 SER C C 175.207 0.100 1 108 13 13 SER CA C 58.702 0.100 1 109 13 13 SER CB C 63.610 0.100 1 110 13 13 SER N N 116.715 0.100 1 111 14 14 SER H H 8.346 0.02 1 112 14 14 SER HA H 4.397 0.02 1 113 14 14 SER HB2 H 3.890 0.02 2 114 14 14 SER HB3 H 3.906 0.02 2 115 14 14 SER C C 174.962 0.100 1 116 14 14 SER CA C 59.061 0.100 1 117 14 14 SER CB C 63.556 0.100 1 118 14 14 SER N N 117.856 0.100 1 119 15 15 GLN H H 8.208 0.02 1 120 15 15 GLN HA H 4.310 0.02 1 121 15 15 GLN HB2 H 1.948 0.02 2 122 15 15 GLN HB3 H 2.132 0.02 2 123 15 15 GLN HG2 H 2.327 0.02 2 124 15 15 GLN HG3 H 2.345 0.02 2 125 15 15 GLN HE21 H 6.795 0.02 1 126 15 15 GLN HE22 H 7.473 0.02 1 127 15 15 GLN C C 175.968 0.100 1 128 15 15 GLN CA C 55.837 0.100 1 129 15 15 GLN CB C 29.051 0.100 1 130 15 15 GLN CG C 33.551 0.100 1 131 15 15 GLN CD C 180.550 0.100 1 132 15 15 GLN N N 121.434 0.100 1 133 15 15 GLN NE2 N 112.419 0.100 1 134 16 16 ALA H H 8.168 0.02 1 135 16 16 ALA HA H 4.251 0.02 1 136 16 16 ALA HB H 1.364 0.02 1 137 16 16 ALA C C 178.395 0.100 1 138 16 16 ALA CA C 52.803 0.100 1 139 16 16 ALA CB C 19.052 0.100 1 140 16 16 ALA N N 124.555 0.100 1 141 17 17 GLY H H 8.312 0.02 1 142 17 17 GLY HA2 H 3.928 0.02 2 143 17 17 GLY HA3 H 3.945 0.02 2 144 17 17 GLY C C 174.536 0.100 1 145 17 17 GLY CA C 45.267 0.100 1 146 17 17 GLY N N 107.968 0.100 1 147 18 18 SER H H 8.151 0.02 1 148 18 18 SER HA H 4.466 0.02 1 149 18 18 SER HB2 H 3.888 0.02 2 150 18 18 SER HB3 H 3.899 0.02 2 151 18 18 SER C C 174.641 0.100 1 152 18 18 SER CA C 58.394 0.100 1 153 18 18 SER CB C 63.774 0.100 1 154 18 18 SER N N 115.393 0.100 1 155 19 19 ASN H H 8.465 0.02 1 156 19 19 ASN HA H 4.701 0.02 1 157 19 19 ASN HB2 H 2.783 0.02 2 158 19 19 ASN HB3 H 2.805 0.02 2 159 19 19 ASN HD21 H 6.887 0.02 1 160 19 19 ASN HD22 H 7.546 0.02 1 161 19 19 ASN C C 175.154 0.100 1 162 19 19 ASN CA C 53.201 0.100 1 163 19 19 ASN CB C 38.782 0.100 1 164 19 19 ASN CG C 177.343 0.100 1 165 19 19 ASN N N 120.646 0.100 1 166 19 19 ASN ND2 N 112.918 0.100 1 167 20 20 ALA H H 8.182 0.02 1 168 20 20 ALA HA H 4.237 0.02 1 169 20 20 ALA HB H 1.357 0.02 1 170 20 20 ALA C C 178.248 0.100 1 171 20 20 ALA CA C 52.965 0.100 1 172 20 20 ALA CB C 19.038 0.100 1 173 20 20 ALA N N 123.952 0.100 1 174 21 21 GLY H H 8.300 0.02 1 175 21 21 GLY HA2 H 3.894 0.02 2 176 21 21 GLY HA3 H 3.902 0.02 2 177 21 21 GLY C C 174.094 0.100 1 178 21 21 GLY CA C 45.319 0.100 1 179 21 21 GLY N N 107.296 0.100 1 180 22 22 ASN H H 8.169 0.02 1 181 22 22 ASN HA H 4.691 0.02 1 182 22 22 ASN HB2 H 2.742 0.02 2 183 22 22 ASN HB3 H 2.729 0.02 2 184 22 22 ASN HD21 H 6.861 0.02 1 185 22 22 ASN HD22 H 7.517 0.02 1 186 22 22 ASN C C 174.941 0.100 1 187 22 22 ASN CA C 52.958 0.100 1 188 22 22 ASN CB C 38.819 0.100 1 189 22 22 ASN CG C 177.171 0.100 1 190 22 22 ASN N N 118.222 0.100 1 191 22 22 ASN ND2 N 112.427 0.100 1 192 23 23 GLN H H 8.194 0.02 1 193 23 23 GLN HA H 4.611 0.02 1 194 23 23 GLN HB2 H 1.942 0.02 2 195 23 23 GLN HB3 H 2.086 0.02 2 196 23 23 GLN HG2 H 2.359 0.02 2 197 23 23 GLN HG3 H 2.382 0.02 2 198 23 23 GLN HE21 H 6.806 0.02 1 199 23 23 GLN HE22 H 7.436 0.02 1 200 23 23 GLN C C 173.877 0.100 1 201 23 23 GLN CA C 53.790 0.100 1 202 23 23 GLN CB C 28.834 0.100 1 203 23 23 GLN CD C 180.569 0.100 1 204 23 23 GLN N N 121.022 0.100 1 205 23 23 GLN NE2 N 112.247 0.100 1 206 24 24 PRO HA H 4.244 0.02 1 207 24 24 PRO HB2 H 1.760 0.02 2 208 24 24 PRO HB3 H 2.138 0.02 2 209 24 24 PRO HG2 H 1.856 0.02 2 210 24 24 PRO HG3 H 1.878 0.02 2 211 24 24 PRO HD2 H 3.593 0.02 2 212 24 24 PRO HD3 H 3.601 0.02 2 213 24 24 PRO C C 176.697 0.100 1 214 24 24 PRO CA C 63.086 0.100 1 215 24 24 PRO CB C 31.928 0.100 1 216 24 24 PRO CG C 27.007 0.100 1 217 24 24 PRO CD C 50.338 0.100 1 218 25 25 MET H H 8.256 0.02 1 219 25 25 MET HA H 4.283 0.02 1 220 25 25 MET HB2 H 1.836 0.02 2 221 25 25 MET HB3 H 1.824 0.02 2 222 25 25 MET HG2 H 2.360 0.02 2 223 25 25 MET HG3 H 2.384 0.02 2 224 25 25 MET C C 175.715 0.100 1 225 25 25 MET CA C 55.381 0.100 1 226 25 25 MET CB C 32.721 0.100 1 227 25 25 MET CG C 31.993 0.100 1 228 25 25 MET N N 119.909 0.100 1 229 26 26 LEU H H 7.937 0.02 1 230 26 26 LEU HA H 4.245 0.02 1 231 26 26 LEU HB2 H 1.355 0.02 2 232 26 26 LEU HB3 H 1.339 0.02 2 233 26 26 LEU HG H 1.382 0.02 1 234 26 26 LEU HD1 H 0.751 0.02 2 235 26 26 LEU HD2 H 0.775 0.02 2 236 26 26 LEU C C 176.440 0.100 1 237 26 26 LEU CA C 54.684 0.100 1 238 26 26 LEU CB C 42.245 0.100 1 239 26 26 LEU CG C 26.625 0.100 1 240 26 26 LEU CD1 C 23.011 0.100 2 241 26 26 LEU CD2 C 24.547 0.100 2 242 26 26 LEU N N 122.923 0.100 1 243 27 27 TRP H H 7.890 0.02 1 244 27 27 TRP HA H 4.885 0.02 1 245 27 27 TRP HB2 H 3.012 0.02 2 246 27 27 TRP HB3 H 3.166 0.02 2 247 27 27 TRP HD1 H 7.143 0.02 1 248 27 27 TRP HE1 H 10.017 0.02 1 249 27 27 TRP HE3 H 7.11 0.02 5 250 27 27 TRP HZ2 H 7.410 0.02 1 251 27 27 TRP HZ3 H 7.055 0.02 1 252 27 27 TRP HH2 H 7.168 0.02 1 253 27 27 TRP C C 174.108 0.100 1 254 27 27 TRP CA C 54.622 0.100 1 255 27 27 TRP CB C 29.095 0.100 1 256 27 27 TRP CD1 C 126.9 0.100 1 257 27 27 TRP CE3 C 120.6 0.100 1 258 27 27 TRP CZ2 C 114.7 0.100 1 259 27 27 TRP CZ3 C 122.1 0.100 1 260 27 27 TRP CH2 C 124.7 0.100 1 261 27 27 TRP N N 121.901 0.100 1 262 27 27 TRP NE1 N 128.891 0.100 1 263 28 28 PRO C C 176.932 0.100 1 264 28 28 PRO CA C 62.723 0.100 1 265 28 28 PRO CB C 31.591 0.100 1 266 29 29 ALA H H 8.227 0.02 1 267 29 29 ALA HA H 4.120 0.02 1 268 29 29 ALA HB H 1.374 0.02 1 269 29 29 ALA C C 178.280 0.100 1 270 29 29 ALA CA C 53.799 0.100 1 271 29 29 ALA CB C 18.671 0.100 1 272 29 29 ALA N N 122.547 0.100 1 273 30 30 TRP H H 7.606 0.02 1 274 30 30 TRP HA H 4.612 0.02 1 275 30 30 TRP HB2 H 3.276 0.02 2 276 30 30 TRP HB3 H 3.345 0.02 2 277 30 30 TRP HD1 H 7.195 0.02 1 278 30 30 TRP HE1 H 10.186 0.02 1 279 30 30 TRP HE3 H 7.06 0.02 5 280 30 30 TRP HZ2 H 7.424 0.02 1 281 30 30 TRP HZ3 H 7.115 0.02 1 282 30 30 TRP HH2 H 7.249 0.02 1 283 30 30 TRP C C 176.719 0.100 1 284 30 30 TRP CA C 57.687 0.100 1 285 30 30 TRP CB C 28.616 0.100 1 286 30 30 TRP CD1 C 126.9 0.100 1 287 30 30 TRP CE3 C 120.6 0.100 1 288 30 30 TRP CZ2 C 114.7 0.100 1 289 30 30 TRP CZ3 C 122.1 0.100 1 290 30 30 TRP CH2 C 124.7 0.100 1 291 30 30 TRP N N 116.231 0.100 1 292 30 30 TRP NE1 N 129.938 0.100 1 293 31 31 VAL C C 175.990 0.100 1 294 31 31 VAL CA C 62.947 0.100 1 295 31 31 VAL CB C 31.886 0.100 1 296 32 32 TYR H H 7.727 0.02 1 297 32 32 TYR HA H 4.408 0.02 1 298 32 32 TYR HB2 H 2.870 0.02 2 299 32 32 TYR HB3 H 3.036 0.02 2 300 32 32 TYR HD1 H 7.136 0.02 3 301 32 32 TYR HD2 H 7.136 0.02 3 302 32 32 TYR HE1 H 6.822 0.02 3 303 32 32 TYR HE2 H 6.822 0.02 3 304 32 32 TYR C C 175.920 0.100 1 305 32 32 TYR CA C 58.107 0.100 1 306 32 32 TYR CB C 38.782 0.100 1 307 32 32 TYR CD1 C 133.1 0.100 1 308 32 32 TYR CD2 C 133.1 0.100 1 309 32 32 TYR CE1 C 117.9 0.100 1 310 32 32 TYR CE2 C 117.9 0.100 1 311 32 32 TYR CZ C 156.94 0.100 1 312 32 32 TYR N N 120.895 0.100 1 313 33 33 CYS H H 7.955 0.02 1 314 33 33 CYS HA H 4.509 0.02 1 315 33 33 CYS HB2 H 2.935 0.02 2 316 33 33 CYS HB3 H 2.937 0.02 2 317 33 33 CYS C C 174.671 0.100 1 318 33 33 CYS CA C 58.637 0.100 1 319 33 33 CYS CB C 27.992 0.100 1 320 33 33 CYS N N 119.387 0.100 1 321 34 34 THR H H 8.085 0.02 1 322 34 34 THR HA H 4.167 0.02 1 323 34 34 THR HB H 4.269 0.02 1 324 34 34 THR HG2 H 1.133 0.02 1 325 34 34 THR C C 174.527 0.100 1 326 34 34 THR CA C 62.284 0.100 1 327 34 34 THR CB C 69.512 0.100 1 328 34 34 THR CG2 C 21.319 0.100 1 329 34 34 THR N N 115.962 0.100 1 330 35 35 ARG H H 8.086 0.02 1 331 35 35 ARG HA H 4.277 0.02 1 332 35 35 ARG HB2 H 1.622 0.02 2 333 35 35 ARG HB3 H 1.618 0.02 2 334 35 35 ARG HD2 H 3.012 0.02 2 335 35 35 ARG HD3 H 3.039 0.02 2 336 35 35 ARG C C 176.054 0.100 1 337 35 35 ARG CA C 56.234 0.100 1 338 35 35 ARG CB C 30.728 0.100 1 339 35 35 ARG CD C 43.154 0.100 1 340 35 35 ARG N N 122.539 0.100 1 341 36 36 TYR H H 8.126 0.02 1 342 36 36 TYR HA H 4.532 0.02 1 343 36 36 TYR HB2 H 2.877 0.02 2 344 36 36 TYR HB3 H 3.052 0.02 2 345 36 36 TYR HD1 H 7.128 0.02 3 346 36 36 TYR HD2 H 7.128 0.02 3 347 36 36 TYR HE1 H 6.806 0.02 3 348 36 36 TYR HE2 H 6.806 0.02 3 349 36 36 TYR C C 176.034 0.100 1 350 36 36 TYR CA C 57.859 0.100 1 351 36 36 TYR CB C 38.771 0.100 1 352 36 36 TYR CD1 C 133.1 0.100 1 353 36 36 TYR CD2 C 133.1 0.100 1 354 36 36 TYR CE1 C 117.9 0.100 1 355 36 36 TYR CE2 C 117.9 0.100 1 356 36 36 TYR CZ C 156.94 0.100 1 357 36 36 TYR N N 120.769 0.100 1 358 37 37 SER H H 8.045 0.02 1 359 37 37 SER HA H 4.356 0.02 1 360 37 37 SER HB2 H 3.790 0.02 2 361 37 37 SER HB3 H 3.803 0.02 2 362 37 37 SER C C 174.018 0.100 1 363 37 37 SER CA C 58.271 0.100 1 364 37 37 SER CB C 63.871 0.100 1 365 37 37 SER N N 116.198 0.100 1 366 38 38 ASP H H 8.231 0.02 1 367 38 38 ASP HA H 4.576 0.02 1 368 38 38 ASP HB2 H 2.640 0.02 2 369 38 38 ASP HB3 H 2.650 0.02 2 370 38 38 ASP C C 175.761 0.100 1 371 38 38 ASP CA C 54.134 0.100 1 372 38 38 ASP CB C 40.992 0.100 1 373 38 38 ASP N N 121.914 0.100 1 374 39 39 ARG H H 8.030 0.02 1 375 39 39 ARG HA H 4.597 0.02 1 376 39 39 ARG HB2 H 1.777 0.02 2 377 39 39 ARG HB3 H 1.813 0.02 2 378 39 39 ARG HG2 H 1.679 0.02 2 379 39 39 ARG HG3 H 1.704 0.02 2 380 39 39 ARG HD2 H 3.177 0.02 2 381 39 39 ARG HD3 H 3.168 0.02 2 382 39 39 ARG C C 174.200 0.100 1 383 39 39 ARG CA C 53.844 0.100 1 384 39 39 ARG CB C 30.124 0.100 1 385 39 39 ARG N N 121.165 0.100 1 386 40 40 PRO HA H 4.402 0.02 1 387 40 40 PRO HB2 H 1.893 0.02 2 388 40 40 PRO HB3 H 2.255 0.02 2 389 40 40 PRO HG2 H 1.941 0.02 2 390 40 40 PRO HG3 H 1.956 0.02 2 391 40 40 PRO HD2 H 3.572 0.02 2 392 40 40 PRO HD3 H 3.721 0.02 2 393 40 40 PRO C C 177.119 0.100 1 394 40 40 PRO CA C 63.107 0.100 1 395 40 40 PRO CB C 31.945 0.100 1 396 40 40 PRO CG C 27.068 0.100 1 397 40 40 PRO CD C 50.505 0.100 1 398 41 41 SER H H 8.406 0.02 1 399 41 41 SER HA H 4.427 0.02 1 400 41 41 SER HB2 H 3.868 0.02 2 401 41 41 SER HB3 H 3.855 0.02 2 402 41 41 SER C C 174.669 0.100 1 403 41 41 SER CA C 58.270 0.100 1 404 41 41 SER CB C 63.758 0.100 1 405 41 41 SER N N 115.860 0.100 1 406 42 42 SER H H 8.242 0.02 1 407 42 42 SER HA H 4.507 0.02 1 408 42 42 SER HB2 H 3.861 0.02 2 409 42 42 SER HB3 H 3.853 0.02 2 410 42 42 SER C C 174.533 0.100 1 411 42 42 SER CA C 58.103 0.100 1 412 42 42 SER CB C 63.994 0.100 1 413 42 42 SER N N 117.121 0.100 1 414 43 43 GLY H H 8.222 0.02 1 415 43 43 GLY HA2 H 4.105 0.02 2 416 43 43 GLY HA3 H 4.126 0.02 2 417 43 43 GLY C C 172.028 0.100 1 418 43 43 GLY CA C 44.660 0.100 1 419 43 43 GLY N N 110.233 0.100 1 420 44 44 PRO HA H 4.394 0.02 1 421 44 44 PRO HB2 H 1.887 0.02 2 422 44 44 PRO HB3 H 2.250 0.02 2 423 44 44 PRO HG2 H 1.961 0.02 2 424 44 44 PRO HG3 H 1.969 0.02 2 425 44 44 PRO HD2 H 3.568 0.02 2 426 44 44 PRO HD3 H 3.586 0.02 2 427 44 44 PRO C C 177.471 0.100 1 428 44 44 PRO CA C 63.357 0.100 1 429 44 44 PRO CB C 32.025 0.100 1 430 44 44 PRO CG C 26.934 0.100 1 431 44 44 PRO CD C 49.635 0.100 1 432 45 45 ARG H H 8.475 0.02 1 433 45 45 ARG HA H 4.290 0.02 1 434 45 45 ARG HB2 H 1.844 0.02 2 435 45 45 ARG HB3 H 1.748 0.02 2 436 45 45 ARG HG2 H 1.615 0.02 2 437 45 45 ARG HG3 H 1.647 0.02 2 438 45 45 ARG HD2 H 3.144 0.02 2 439 45 45 ARG HD3 H 3.167 0.02 2 440 45 45 ARG C C 176.531 0.100 1 441 45 45 ARG CA C 56.159 0.100 1 442 45 45 ARG CB C 30.387 0.100 1 443 45 45 ARG CG C 27.507 0.100 1 444 45 45 ARG CD C 43.193 0.100 1 445 45 45 ARG N N 120.557 0.100 1 446 46 46 SER H H 8.164 0.02 1 447 46 46 SER HA H 4.384 0.02 1 448 46 46 SER HB2 H 3.828 0.02 2 449 46 46 SER HB3 H 3.821 0.02 2 450 46 46 SER C C 174.441 0.100 1 451 46 46 SER CA C 58.131 0.100 1 452 46 46 SER CB C 63.871 0.100 1 453 46 46 SER N N 116.214 0.100 1 454 47 47 ARG H H 8.303 0.02 1 455 47 47 ARG HA H 4.347 0.02 1 456 47 47 ARG HB2 H 1.704 0.02 2 457 47 47 ARG HB3 H 1.844 0.02 2 458 47 47 ARG HG2 H 1.589 0.02 2 459 47 47 ARG HG3 H 1.597 0.02 2 460 47 47 ARG HD2 H 3.145 0.02 2 461 47 47 ARG HD3 H 3.158 0.02 2 462 47 47 ARG C C 175.982 0.100 1 463 47 47 ARG CA C 55.844 0.100 1 464 47 47 ARG CB C 30.733 0.100 1 465 47 47 ARG CG C 26.300 0.100 1 466 47 47 ARG CD C 43.169 0.100 1 467 47 47 ARG N N 122.928 0.100 1 468 48 48 LYS H H 8.293 0.02 1 469 48 48 LYS HA H 4.584 0.02 1 470 48 48 LYS HB2 H 1.795 0.02 2 471 48 48 LYS HB3 H 1.825 0.02 2 472 48 48 LYS HG2 H 1.477 0.02 2 473 48 48 LYS HG3 H 1.497 0.02 2 474 48 48 LYS HD2 H 1.714 0.02 2 475 48 48 LYS HD3 H 1.729 0.02 2 476 48 48 LYS C C 174.441 0.100 1 477 48 48 LYS CA C 54.099 0.100 1 478 48 48 LYS CB C 32.328 0.100 1 479 48 48 LYS N N 123.843 0.100 1 480 49 49 PRO HA H 4.387 0.02 1 481 49 49 PRO HB2 H 1.844 0.02 2 482 49 49 PRO HB3 H 2.250 0.02 2 483 49 49 PRO HG2 H 1.980 0.02 2 484 49 49 PRO HG3 H 1.993 0.02 2 485 49 49 PRO HD2 H 3.596 0.02 2 486 49 49 PRO HD3 H 3.760 0.02 2 487 49 49 PRO C C 176.796 0.100 1 488 49 49 PRO CA C 62.779 0.100 1 489 49 49 PRO CB C 32.086 0.100 1 490 49 49 PRO CG C 27.089 0.100 1 491 49 49 PRO CD C 50.654 0.100 1 492 50 50 LYS H H 8.392 0.02 1 493 50 50 LYS HA H 4.200 0.02 1 494 50 50 LYS HB2 H 1.733 0.02 2 495 50 50 LYS HB3 H 1.744 0.02 2 496 50 50 LYS HG2 H 1.425 0.02 2 497 50 50 LYS HG3 H 1.441 0.02 2 498 50 50 LYS HD2 H 1.663 0.02 2 499 50 50 LYS HD3 H 1.669 0.02 2 500 50 50 LYS HE2 H 2.968 0.02 2 501 50 50 LYS HE3 H 2.978 0.02 2 502 50 50 LYS C C 176.626 0.100 1 503 50 50 LYS CA C 56.128 0.100 1 504 50 50 LYS CB C 33.084 0.100 1 505 50 50 LYS CG C 24.471 0.100 1 506 50 50 LYS CD C 28.919 0.100 1 507 50 50 LYS CE C 41.957 0.100 1 508 50 50 LYS N N 122.218 0.100 1 509 51 51 LYS H H 8.311 0.02 1 510 51 51 LYS HA H 4.247 0.02 1 511 51 51 LYS HB2 H 1.723 0.02 2 512 51 51 LYS HB3 H 1.735 0.02 2 513 51 51 LYS HG2 H 1.392 0.02 2 514 51 51 LYS HG3 H 1.379 0.02 2 515 51 51 LYS HD2 H 1.638 0.02 2 516 51 51 LYS HD3 H 1.653 0.02 2 517 51 51 LYS HE2 H 2.960 0.02 2 518 51 51 LYS HE3 H 2.974 0.02 2 519 51 51 LYS C C 176.344 0.100 1 520 51 51 LYS CA C 56.052 0.100 1 521 51 51 LYS CB C 33.198 0.100 1 522 51 51 LYS CG C 24.420 0.100 1 523 51 51 LYS CD C 28.962 0.100 1 524 51 51 LYS CE C 41.895 0.100 1 525 51 51 LYS N N 123.245 0.100 1 526 52 52 LYS H H 8.398 0.02 1 527 52 52 LYS HA H 4.237 0.02 1 528 52 52 LYS HB2 H 1.710 0.02 2 529 52 52 LYS HB3 H 1.722 0.02 2 530 52 52 LYS HG2 H 1.372 0.02 2 531 52 52 LYS HG3 H 1.361 0.02 2 532 52 52 LYS HD2 H 1.624 0.02 2 533 52 52 LYS HD3 H 1.637 0.02 2 534 52 52 LYS HE2 H 2.959 0.02 2 535 52 52 LYS HE3 H 2.971 0.02 2 536 52 52 LYS C C 176.025 0.100 1 537 52 52 LYS CA C 56.051 0.100 1 538 52 52 LYS CB C 33.152 0.100 1 539 52 52 LYS CG C 24.433 0.100 1 540 52 52 LYS CD C 28.916 0.100 1 541 52 52 LYS CE C 41.928 0.100 1 542 52 52 LYS N N 123.553 0.100 1 543 53 53 ASN H H 8.567 0.02 1 544 53 53 ASN HA H 4.972 0.02 1 545 53 53 ASN HB2 H 2.727 0.02 2 546 53 53 ASN HB3 H 2.864 0.02 2 547 53 53 ASN HD21 H 7.631 0.02 1 548 53 53 ASN HD22 H 6.977 0.02 1 549 53 53 ASN C C 173.666 0.100 1 550 53 53 ASN CA C 51.109 0.100 1 551 53 53 ASN CB C 38.751 0.100 1 552 53 53 ASN CG C 177.025 0.100 1 553 53 53 ASN N N 121.576 0.100 1 554 53 53 ASN ND2 N 112.960 0.100 1 555 54 54 PRO HA H 4.360 0.02 1 556 54 54 PRO HB2 H 1.926 0.02 2 557 54 54 PRO HB3 H 2.249 0.02 2 558 54 54 PRO HG2 H 1.971 0.02 2 559 54 54 PRO HG3 H 1.981 0.02 2 560 54 54 PRO HD2 H 3.744 0.02 2 561 54 54 PRO HD3 H 3.757 0.02 2 562 54 54 PRO C C 176.704 0.100 1 563 54 54 PRO CA C 63.338 0.100 1 564 54 54 PRO CB C 32.043 0.100 1 565 54 54 PRO CG C 26.792 0.100 1 566 54 54 PRO CD C 50.704 0.100 1 567 55 55 ASN H H 8.393 0.02 1 568 55 55 ASN HA H 4.649 0.02 1 569 55 55 ASN HB2 H 2.768 0.02 2 570 55 55 ASN HB3 H 2.756 0.02 2 571 55 55 ASN HD21 H 6.951 0.02 1 572 55 55 ASN HD22 H 7.616 0.02 1 573 55 55 ASN C C 175.343 0.100 1 574 55 55 ASN CA C 53.222 0.100 1 575 55 55 ASN CB C 38.826 0.100 1 576 55 55 ASN CG C 177.071 0.100 1 577 55 55 ASN N N 118.460 0.100 1 578 55 55 ASN ND2 N 113.212 0.100 1 579 56 56 LYS H H 8.189 0.02 1 580 56 56 LYS HA H 4.246 0.02 1 581 56 56 LYS HB2 H 1.736 0.02 2 582 56 56 LYS HB3 H 1.799 0.02 2 583 56 56 LYS HG2 H 1.387 0.02 2 584 56 56 LYS HG3 H 1.406 0.02 2 585 56 56 LYS HD2 H 1.656 0.02 2 586 56 56 LYS HD3 H 1.638 0.02 2 587 56 56 LYS HE2 H 2.978 0.02 2 588 56 56 LYS HE3 H 2.963 0.02 2 589 56 56 LYS C C 176.523 0.100 1 590 56 56 LYS CA C 56.454 0.100 1 591 56 56 LYS CB C 32.877 0.100 1 592 56 56 LYS CG C 24.396 0.100 1 593 56 56 LYS CD C 28.892 0.100 1 594 56 56 LYS CE C 41.972 0.100 1 595 56 56 LYS N N 121.729 0.100 1 596 57 57 GLU H H 8.363 0.02 1 597 57 57 GLU HA H 4.285 0.02 1 598 57 57 GLU HB2 H 1.964 0.02 2 599 57 57 GLU HB3 H 2.084 0.02 2 600 57 57 GLU HG2 H 2.262 0.02 2 601 57 57 GLU HG3 H 2.275 0.02 2 602 57 57 GLU C C 176.156 0.100 1 603 57 57 GLU CA C 56.444 0.100 1 604 57 57 GLU CB C 30.191 0.100 1 605 57 57 GLU CG C 35.966 0.100 1 606 57 57 GLU N N 121.666 0.100 1 607 58 58 ASP H H 8.309 0.02 1 608 58 58 ASP HA H 4.546 0.02 1 609 58 58 ASP HB2 H 2.602 0.02 2 610 58 58 ASP HB3 H 2.637 0.02 2 611 58 58 ASP C C 176.228 0.100 1 612 58 58 ASP CA C 54.285 0.100 1 613 58 58 ASP CB C 41.084 0.100 1 614 58 58 ASP N N 122.147 0.100 1 615 59 59 LYS H H 8.242 0.02 1 616 59 59 LYS HA H 4.333 0.02 1 617 59 59 LYS HB2 H 1.756 0.02 2 618 59 59 LYS HB3 H 1.894 0.02 2 619 59 59 LYS HG2 H 1.439 0.02 2 620 59 59 LYS HG3 H 1.449 0.02 2 621 59 59 LYS HD2 H 1.719 0.02 2 622 59 59 LYS HD3 H 1.730 0.02 2 623 59 59 LYS HE2 H 2.982 0.02 2 624 59 59 LYS HE3 H 2.967 0.02 2 625 59 59 LYS C C 176.450 0.100 1 626 59 59 LYS CA C 55.849 0.100 1 627 59 59 LYS CB C 32.587 0.100 1 628 59 59 LYS N N 121.924 0.100 1 629 60 60 ARG H H 8.206 0.02 1 630 60 60 ARG HA H 4.578 0.02 1 631 60 60 ARG HB2 H 1.745 0.02 2 632 60 60 ARG HB3 H 1.724 0.02 2 633 60 60 ARG HD2 H 3.244 0.02 2 634 60 60 ARG HD3 H 3.236 0.02 2 635 60 60 ARG C C 174.301 0.100 1 636 60 60 ARG CA C 54.015 0.100 1 637 60 60 ARG CB C 29.901 0.100 1 638 60 60 ARG N N 122.969 0.100 1 639 61 61 PRO HA H 4.398 0.02 1 640 61 61 PRO HB2 H 1.851 0.02 2 641 61 61 PRO HB3 H 2.258 0.02 2 642 61 61 PRO HG2 H 1.983 0.02 2 643 61 61 PRO HG3 H 2.003 0.02 2 644 61 61 PRO HD2 H 3.601 0.02 2 645 61 61 PRO HD3 H 3.764 0.02 2 646 61 61 PRO C C 176.906 0.100 1 647 61 61 PRO CA C 62.928 0.100 1 648 61 61 PRO CB C 32.028 0.100 1 649 61 61 PRO CG C 27.112 0.100 1 650 61 61 PRO CD C 50.594 0.100 1 651 62 62 ARG H H 8.487 0.02 1 652 62 62 ARG HA H 4.328 0.02 1 653 62 62 ARG HB2 H 1.779 0.02 2 654 62 62 ARG HB3 H 1.808 0.02 2 655 62 62 ARG HG2 H 1.631 0.02 2 656 62 62 ARG HG3 H 1.611 0.02 2 657 62 62 ARG HD2 H 3.163 0.02 2 658 62 62 ARG HD3 H 3.186 0.02 2 659 62 62 ARG C C 176.536 0.100 1 660 62 62 ARG CA C 56.043 0.100 1 661 62 62 ARG CB C 30.746 0.100 1 662 62 62 ARG CG C 26.464 0.100 1 663 62 62 ARG CD C 43.180 0.100 1 664 62 62 ARG N N 121.744 0.100 1 665 63 63 THR H H 8.114 0.02 1 666 63 63 THR HA H 4.210 0.02 1 667 63 63 THR HB H 4.064 0.02 1 668 63 63 THR HG2 H 1.072 0.02 1 669 63 63 THR C C 173.686 0.100 1 670 63 63 THR CA C 61.343 0.100 1 671 63 63 THR CB C 69.734 0.100 1 672 63 63 THR CG2 C 21.254 0.100 1 673 63 63 THR N N 115.424 0.100 1 674 64 64 ALA H H 8.137 0.02 1 675 64 64 ALA HA H 4.274 0.02 1 676 64 64 ALA HB H 1.216 0.02 1 677 64 64 ALA C C 177.147 0.100 1 678 64 64 ALA CA C 51.867 0.100 1 679 64 64 ALA CB C 19.433 0.100 1 680 64 64 ALA N N 126.851 0.100 1 681 65 65 PHE H H 8.023 0.02 1 682 65 65 PHE HA H 4.994 0.02 1 683 65 65 PHE HB2 H 2.759 0.02 2 684 65 65 PHE HB3 H 3.228 0.02 2 685 65 65 PHE HD1 H 7.068 0.02 3 686 65 65 PHE HD2 H 7.068 0.02 3 687 65 65 PHE HE1 H 7.127 0.02 3 688 65 65 PHE HE2 H 7.127 0.02 3 689 65 65 PHE C C 177.140 0.100 1 690 65 65 PHE CA C 56.002 0.100 1 691 65 65 PHE CB C 40.592 0.100 1 692 65 65 PHE N N 119.110 0.100 1 693 66 66 THR H H 8.943 0.02 1 694 66 66 THR HA H 4.423 0.02 1 695 66 66 THR HB H 4.742 0.02 1 696 66 66 THR HG2 H 1.288 0.02 1 697 66 66 THR C C 175.285 0.100 1 698 66 66 THR CA C 60.508 0.100 1 699 66 66 THR CB C 70.917 0.100 1 700 66 66 THR CG2 C 21.405 0.100 1 701 66 66 THR N N 113.232 0.100 1 702 67 67 ALA H H 8.971 0.02 1 703 67 67 ALA HA H 4.045 0.02 1 704 67 67 ALA HB H 1.442 0.02 1 705 67 67 ALA C C 180.757 0.100 1 706 67 67 ALA CA C 55.598 0.100 1 707 67 67 ALA CB C 17.782 0.100 1 708 67 67 ALA N N 123.560 0.100 1 709 68 68 GLU H H 8.724 0.02 1 710 68 68 GLU HA H 3.978 0.02 1 711 68 68 GLU HB2 H 1.882 0.02 2 712 68 68 GLU HB3 H 2.040 0.02 2 713 68 68 GLU HG2 H 2.291 0.02 2 714 68 68 GLU HG3 H 2.314 0.02 2 715 68 68 GLU C C 179.805 0.100 1 716 68 68 GLU CA C 59.903 0.100 1 717 68 68 GLU CB C 29.009 0.100 1 718 68 68 GLU CG C 36.438 0.100 1 719 68 68 GLU N N 117.482 0.100 1 720 69 69 GLN H H 7.724 0.02 1 721 69 69 GLN HA H 3.768 0.02 1 722 69 69 GLN HB2 H 1.424 0.02 2 723 69 69 GLN HB3 H 2.564 0.02 2 724 69 69 GLN HG2 H 2.274 0.02 2 725 69 69 GLN HG3 H 2.626 0.02 2 726 69 69 GLN HE21 H 6.701 0.02 1 727 69 69 GLN HE22 H 7.500 0.02 1 728 69 69 GLN C C 177.902 0.100 1 729 69 69 GLN CA C 58.863 0.100 1 730 69 69 GLN CB C 27.623 0.100 1 731 69 69 GLN CG C 34.478 0.100 1 732 69 69 GLN CD C 178.510 0.100 1 733 69 69 GLN N N 119.390 0.100 1 734 69 69 GLN NE2 N 110.139 0.100 1 735 70 70 LEU H H 8.354 0.02 1 736 70 70 LEU HA H 3.561 0.02 1 737 70 70 LEU HB2 H 1.506 0.02 2 738 70 70 LEU HB3 H 1.690 0.02 2 739 70 70 LEU HG H 1.548 0.02 1 740 70 70 LEU HD1 H 0.857 0.02 2 741 70 70 LEU HD2 H 0.877 0.02 2 742 70 70 LEU C C 178.708 0.100 1 743 70 70 LEU CA C 57.858 0.100 1 744 70 70 LEU CB C 41.702 0.100 1 745 70 70 LEU CG C 26.936 0.100 1 746 70 70 LEU CD1 C 23.907 0.100 2 747 70 70 LEU CD2 C 24.124 0.100 2 748 70 70 LEU N N 117.912 0.100 1 749 71 71 GLN H H 8.123 0.02 1 750 71 71 GLN HA H 3.904 0.02 1 751 71 71 GLN HB2 H 2.111 0.02 2 752 71 71 GLN HB3 H 2.125 0.02 2 753 71 71 GLN HG2 H 2.428 0.02 2 754 71 71 GLN HG3 H 2.438 0.02 2 755 71 71 GLN HE21 H 6.838 0.02 1 756 71 71 GLN HE22 H 7.382 0.02 1 757 71 71 GLN C C 179.126 0.100 1 758 71 71 GLN CA C 58.977 0.100 1 759 71 71 GLN CB C 28.091 0.100 1 760 71 71 GLN CG C 33.459 0.100 1 761 71 71 GLN CD C 180.102 0.100 1 762 71 71 GLN N N 117.776 0.100 1 763 71 71 GLN NE2 N 111.390 0.100 1 764 72 72 ARG H H 7.449 0.02 1 765 72 72 ARG HA H 4.167 0.02 1 766 72 72 ARG HB2 H 1.820 0.02 2 767 72 72 ARG HB3 H 1.634 0.02 2 768 72 72 ARG HG2 H 1.394 0.02 2 769 72 72 ARG HG3 H 1.421 0.02 2 770 72 72 ARG HD2 H 3.089 0.02 2 771 72 72 ARG HD3 H 3.285 0.02 2 772 72 72 ARG C C 178.621 0.100 1 773 72 72 ARG CA C 57.454 0.100 1 774 72 72 ARG CB C 28.865 0.100 1 775 72 72 ARG CG C 26.913 0.100 1 776 72 72 ARG CD C 41.254 0.100 1 777 72 72 ARG N N 119.229 0.100 1 778 73 73 LEU H H 8.144 0.02 1 779 73 73 LEU HA H 3.592 0.02 1 780 73 73 LEU HB2 H -0.405 0.02 2 781 73 73 LEU HB3 H 0.692 0.02 2 782 73 73 LEU HG H 1.135 0.02 1 783 73 73 LEU HD1 H -0.564 0.02 2 784 73 73 LEU HD2 H 0.429 0.02 2 785 73 73 LEU C C 178.249 0.100 1 786 73 73 LEU CA C 58.268 0.100 1 787 73 73 LEU CB C 38.611 0.100 1 788 73 73 LEU CG C 25.829 0.100 1 789 73 73 LEU CD1 C 23.961 0.100 2 790 73 73 LEU CD2 C 22.458 0.100 2 791 73 73 LEU N N 120.789 0.100 1 792 74 74 LYS H H 8.236 0.02 1 793 74 74 LYS HA H 3.954 0.02 1 794 74 74 LYS HB2 H 1.885 0.02 2 795 74 74 LYS HB3 H 1.894 0.02 2 796 74 74 LYS HG2 H 1.674 0.02 2 797 74 74 LYS HG3 H 1.703 0.02 2 798 74 74 LYS HD2 H 1.439 0.02 2 799 74 74 LYS HD3 H 1.731 0.02 2 800 74 74 LYS HE2 H 2.923 0.02 2 801 74 74 LYS HE3 H 2.948 0.02 2 802 74 74 LYS C C 179.376 0.100 1 803 74 74 LYS CA C 60.592 0.100 1 804 74 74 LYS CB C 32.423 0.100 1 805 74 74 LYS CG C 26.238 0.100 1 806 74 74 LYS CD C 29.714 0.100 1 807 74 74 LYS CE C 41.861 0.100 1 808 74 74 LYS N N 117.691 0.100 1 809 75 75 ALA H H 7.730 0.02 1 810 75 75 ALA HA H 4.170 0.02 1 811 75 75 ALA HB H 1.533 0.02 1 812 75 75 ALA C C 181.123 0.100 1 813 75 75 ALA CA C 55.032 0.100 1 814 75 75 ALA CB C 18.041 0.100 1 815 75 75 ALA N N 122.000 0.100 1 816 76 76 GLU H H 8.402 0.02 1 817 76 76 GLU HA H 4.066 0.02 1 818 76 76 GLU HB2 H 2.340 0.02 2 819 76 76 GLU HB3 H 2.323 0.02 2 820 76 76 GLU HG2 H 2.554 0.02 2 821 76 76 GLU HG3 H 2.571 0.02 2 822 76 76 GLU C C 178.919 0.100 1 823 76 76 GLU CA C 58.884 0.100 1 824 76 76 GLU CB C 28.535 0.100 1 825 76 76 GLU CG C 35.758 0.100 1 826 76 76 GLU N N 119.382 0.100 1 827 77 77 PHE H H 8.793 0.02 1 828 77 77 PHE HA H 4.288 0.02 1 829 77 77 PHE HB2 H 2.973 0.02 2 830 77 77 PHE HB3 H 3.126 0.02 2 831 77 77 PHE HD1 H 6.864 0.02 3 832 77 77 PHE HD2 H 6.864 0.02 3 833 77 77 PHE HE1 H 7.152 0.02 3 834 77 77 PHE HE2 H 7.152 0.02 3 835 77 77 PHE HZ H 6.834 0.02 1 836 77 77 PHE C C 176.197 0.100 1 837 77 77 PHE CA C 60.812 0.100 1 838 77 77 PHE CB C 39.322 0.100 1 839 77 77 PHE CG C 138.99 0.100 1 840 77 77 PHE CD1 C 132.24 0.100 1 841 77 77 PHE CD2 C 132.24 0.100 1 842 77 77 PHE CZ C 128.93 0.100 1 843 77 77 PHE N N 121.740 0.100 1 844 78 78 GLN H H 7.787 0.02 1 845 78 78 GLN HA H 3.950 0.02 1 846 78 78 GLN HB2 H 2.217 0.02 2 847 78 78 GLN HB3 H 2.201 0.02 2 848 78 78 GLN HG2 H 2.542 0.02 2 849 78 78 GLN HG3 H 2.526 0.02 2 850 78 78 GLN HE21 H 6.880 0.02 1 851 78 78 GLN HE22 H 7.509 0.02 1 852 78 78 GLN C C 177.851 0.100 1 853 78 78 GLN CA C 57.874 0.100 1 854 78 78 GLN CB C 28.514 0.100 1 855 78 78 GLN CG C 33.921 0.100 1 856 78 78 GLN CD C 180.491 0.100 1 857 78 78 GLN N N 114.649 0.100 1 858 78 78 GLN NE2 N 111.786 0.100 1 859 79 79 THR H H 7.572 0.02 1 860 79 79 THR HA H 4.058 0.02 1 861 79 79 THR HB H 4.253 0.02 1 862 79 79 THR HG2 H 1.243 0.02 1 863 79 79 THR C C 174.679 0.100 1 864 79 79 THR CA C 64.958 0.100 1 865 79 79 THR CB C 69.252 0.100 1 866 79 79 THR CG2 C 21.358 0.100 1 867 79 79 THR N N 113.783 0.100 1 868 80 80 ASN H H 8.164 0.02 1 869 80 80 ASN HA H 4.669 0.02 1 870 80 80 ASN HB2 H 2.879 0.02 2 871 80 80 ASN HB3 H 2.745 0.02 2 872 80 80 ASN HD21 H 6.972 0.02 1 873 80 80 ASN HD22 H 7.793 0.02 1 874 80 80 ASN C C 173.630 0.100 1 875 80 80 ASN CA C 53.427 0.100 1 876 80 80 ASN CB C 39.815 0.100 1 877 80 80 ASN CG C 177.594 0.100 1 878 80 80 ASN N N 119.041 0.100 1 879 80 80 ASN ND2 N 112.761 0.100 1 880 81 81 ARG H H 8.293 0.02 1 881 81 81 ARG HA H 3.718 0.02 1 882 81 81 ARG HB2 H 1.210 0.02 2 883 81 81 ARG HB3 H 1.344 0.02 2 884 81 81 ARG HG2 H 0.792 0.02 2 885 81 81 ARG HG3 H 1.109 0.02 2 886 81 81 ARG HD2 H 2.853 0.02 2 887 81 81 ARG HD3 H 2.877 0.02 2 888 81 81 ARG C C 174.677 0.100 1 889 81 81 ARG CA C 57.249 0.100 1 890 81 81 ARG CB C 30.089 0.100 1 891 81 81 ARG CG C 26.338 0.100 1 892 81 81 ARG CD C 43.527 0.100 1 893 81 81 ARG N N 122.482 0.100 1 894 82 82 TYR H H 7.866 0.02 1 895 82 82 TYR HA H 4.572 0.02 1 896 82 82 TYR HB2 H 2.940 0.02 2 897 82 82 TYR HB3 H 2.769 0.02 2 898 82 82 TYR HD1 H 7.121 0.02 3 899 82 82 TYR HD2 H 7.121 0.02 3 900 82 82 TYR HE1 H 6.784 0.02 3 901 82 82 TYR HE2 H 6.784 0.02 3 902 82 82 TYR C C 175.051 0.100 1 903 82 82 TYR CA C 56.862 0.100 1 904 82 82 TYR CB C 40.128 0.100 1 905 82 82 TYR CD1 C 133.1 0.100 1 906 82 82 TYR CD2 C 133.1 0.100 1 907 82 82 TYR CE1 C 117.9 0.100 1 908 82 82 TYR CE2 C 117.9 0.100 1 909 82 82 TYR CZ C 156.94 0.100 1 910 82 82 TYR N N 116.416 0.100 1 911 83 83 LEU H H 8.338 0.02 1 912 83 83 LEU HA H 4.408 0.02 1 913 83 83 LEU HB2 H 1.281 0.02 2 914 83 83 LEU HB3 H 1.269 0.02 2 915 83 83 LEU HG H 0.860 0.02 1 916 83 83 LEU HD1 H 0.239 0.02 2 917 83 83 LEU HD2 H 0.388 0.02 2 918 83 83 LEU C C 177.456 0.100 1 919 83 83 LEU CA C 53.583 0.100 1 920 83 83 LEU CB C 43.766 0.100 1 921 83 83 LEU CG C 25.726 0.100 1 922 83 83 LEU CD1 C 23.609 0.100 2 923 83 83 LEU CD2 C 25.380 0.100 2 924 83 83 LEU N N 123.357 0.100 1 925 84 84 THR H H 7.532 0.02 1 926 84 84 THR HA H 4.394 0.02 1 927 84 84 THR HB H 4.696 0.02 1 928 84 84 THR HG2 H 1.328 0.02 1 929 84 84 THR C C 175.148 0.100 1 930 84 84 THR CA C 60.308 0.100 1 931 84 84 THR CB C 71.070 0.100 1 932 84 84 THR CG2 C 21.795 0.100 1 933 84 84 THR N N 113.349 0.100 1 934 85 85 GLU H H 9.002 0.02 1 935 85 85 GLU HA H 3.787 0.02 1 936 85 85 GLU HB2 H 2.014 0.02 2 937 85 85 GLU HB3 H 2.025 0.02 2 938 85 85 GLU HG2 H 2.250 0.02 2 939 85 85 GLU HG3 H 2.263 0.02 2 940 85 85 GLU C C 178.483 0.100 1 941 85 85 GLU CA C 60.215 0.100 1 942 85 85 GLU CB C 29.131 0.100 1 943 85 85 GLU CG C 35.884 0.100 1 944 85 85 GLU N N 121.935 0.100 1 945 86 86 GLN H H 8.472 0.02 1 946 86 86 GLN HA H 4.013 0.02 1 947 86 86 GLN HB2 H 2.027 0.02 2 948 86 86 GLN HB3 H 1.995 0.02 2 949 86 86 GLN HG2 H 2.420 0.02 2 950 86 86 GLN HG3 H 2.440 0.02 2 951 86 86 GLN HE21 H 6.872 0.02 1 952 86 86 GLN HE22 H 7.526 0.02 1 953 86 86 GLN C C 178.807 0.100 1 954 86 86 GLN CA C 59.266 0.100 1 955 86 86 GLN CB C 27.912 0.100 1 956 86 86 GLN CG C 33.940 0.100 1 957 86 86 GLN CD C 180.618 0.100 1 958 86 86 GLN N N 116.808 0.100 1 959 86 86 GLN NE2 N 112.429 0.100 1 960 87 87 ARG H H 7.788 0.02 1 961 87 87 ARG HA H 4.117 0.02 1 962 87 87 ARG HB2 H 1.760 0.02 2 963 87 87 ARG HB3 H 1.781 0.02 2 964 87 87 ARG HG2 H 1.595 0.02 2 965 87 87 ARG HG3 H 1.603 0.02 2 966 87 87 ARG HD2 H 3.114 0.02 2 967 87 87 ARG HD3 H 3.320 0.02 2 968 87 87 ARG C C 178.063 0.100 1 969 87 87 ARG CA C 58.081 0.100 1 970 87 87 ARG CB C 30.024 0.100 1 971 87 87 ARG CG C 26.939 0.100 1 972 87 87 ARG CD C 42.913 0.100 1 973 87 87 ARG N N 120.962 0.100 1 974 88 88 ARG H H 8.503 0.02 1 975 88 88 ARG HA H 3.654 0.02 1 976 88 88 ARG HB2 H 1.720 0.02 2 977 88 88 ARG HB3 H 1.968 0.02 2 978 88 88 ARG HG2 H 1.483 0.02 2 979 88 88 ARG HG3 H 1.464 0.02 2 980 88 88 ARG HD2 H 3.265 0.02 2 981 88 88 ARG HD3 H 3.280 0.02 2 982 88 88 ARG C C 177.642 0.100 1 983 88 88 ARG CA C 60.469 0.100 1 984 88 88 ARG CB C 30.082 0.100 1 985 88 88 ARG CG C 28.045 0.100 1 986 88 88 ARG CD C 43.245 0.100 1 987 88 88 ARG N N 119.645 0.100 1 988 89 89 GLN H H 7.991 0.02 1 989 89 89 GLN HA H 3.934 0.02 1 990 89 89 GLN HB2 H 2.170 0.02 2 991 89 89 GLN HB3 H 2.098 0.02 2 992 89 89 GLN HG2 H 2.552 0.02 2 993 89 89 GLN HG3 H 2.366 0.02 2 994 89 89 GLN HE21 H 7.570 0.02 1 995 89 89 GLN HE22 H 6.713 0.02 1 996 89 89 GLN C C 178.843 0.100 1 997 89 89 GLN CA C 59.177 0.100 1 998 89 89 GLN CB C 28.184 0.100 1 999 89 89 GLN CG C 33.726 0.100 1 1000 89 89 GLN CD C 180.175 0.100 1 1001 89 89 GLN N N 116.783 0.100 1 1002 89 89 GLN NE2 N 110.934 0.100 1 1003 90 90 SER H H 8.106 0.02 1 1004 90 90 SER HA H 4.220 0.02 1 1005 90 90 SER HB2 H 3.961 0.02 2 1006 90 90 SER HB3 H 3.969 0.02 2 1007 90 90 SER C C 177.395 0.100 1 1008 90 90 SER CA C 61.575 0.100 1 1009 90 90 SER CB C 62.478 0.100 1 1010 90 90 SER N N 115.724 0.100 1 1011 91 91 LEU H H 8.599 0.02 1 1012 91 91 LEU HA H 4.033 0.02 1 1013 91 91 LEU HB2 H 1.694 0.02 2 1014 91 91 LEU HB3 H 1.351 0.02 2 1015 91 91 LEU HG H 1.612 0.02 1 1016 91 91 LEU HD1 H 0.737 0.02 2 1017 91 91 LEU HD2 H 0.748 0.02 2 1018 91 91 LEU C C 178.341 0.100 1 1019 91 91 LEU CA C 57.555 0.100 1 1020 91 91 LEU CB C 42.466 0.100 1 1021 91 91 LEU CG C 26.586 0.100 1 1022 91 91 LEU CD1 C 24.060 0.100 2 1023 91 91 LEU CD2 C 24.257 0.100 2 1024 91 91 LEU N N 123.082 0.100 1 1025 92 92 ALA H H 8.052 0.02 1 1026 92 92 ALA HA H 3.735 0.02 1 1027 92 92 ALA HB H 1.478 0.02 1 1028 92 92 ALA C C 179.933 0.100 1 1029 92 92 ALA CA C 56.220 0.100 1 1030 92 92 ALA CB C 17.830 0.100 1 1031 92 92 ALA N N 121.298 0.100 1 1032 93 93 GLN H H 7.689 0.02 1 1033 93 93 GLN HA H 4.054 0.02 1 1034 93 93 GLN HB2 H 2.188 0.02 2 1035 93 93 GLN HB3 H 2.207 0.02 2 1036 93 93 GLN HG2 H 2.432 0.02 2 1037 93 93 GLN HG3 H 2.510 0.02 2 1038 93 93 GLN HE21 H 6.805 0.02 1 1039 93 93 GLN HE22 H 7.451 0.02 1 1040 93 93 GLN C C 178.974 0.100 1 1041 93 93 GLN CA C 58.460 0.100 1 1042 93 93 GLN CB C 28.307 0.100 1 1043 93 93 GLN CG C 33.623 0.100 1 1044 93 93 GLN CD C 180.538 0.100 1 1045 93 93 GLN N N 116.126 0.100 1 1046 93 93 GLN NE2 N 111.594 0.100 1 1047 94 94 GLU H H 8.317 0.02 1 1048 94 94 GLU HA H 3.972 0.02 1 1049 94 94 GLU HB2 H 2.009 0.02 2 1050 94 94 GLU HB3 H 2.130 0.02 2 1051 94 94 GLU HG2 H 2.435 0.02 2 1052 94 94 GLU HG3 H 2.444 0.02 2 1053 94 94 GLU C C 178.706 0.100 1 1054 94 94 GLU CA C 59.100 0.100 1 1055 94 94 GLU CB C 29.997 0.100 1 1056 94 94 GLU CG C 35.687 0.100 1 1057 94 94 GLU N N 119.586 0.100 1 1058 95 95 LEU H H 8.201 0.02 1 1059 95 95 LEU HA H 4.347 0.02 1 1060 95 95 LEU HB2 H 1.662 0.02 2 1061 95 95 LEU HB3 H 1.397 0.02 2 1062 95 95 LEU HG H 1.825 0.02 1 1063 95 95 LEU HD1 H 0.697 0.02 2 1064 95 95 LEU HD2 H 0.675 0.02 2 1065 95 95 LEU C C 177.477 0.100 1 1066 95 95 LEU CA C 54.786 0.100 1 1067 95 95 LEU CB C 43.068 0.100 1 1068 95 95 LEU CG C 26.967 0.100 1 1069 95 95 LEU CD1 C 22.625 0.100 2 1070 95 95 LEU CD2 C 25.392 0.100 2 1071 95 95 LEU N N 113.871 0.100 1 1072 96 96 GLY H H 7.882 0.02 1 1073 96 96 GLY HA2 H 3.931 0.02 2 1074 96 96 GLY HA3 H 3.952 0.02 2 1075 96 96 GLY C C 174.660 0.100 1 1076 96 96 GLY CA C 46.676 0.100 1 1077 96 96 GLY N N 109.847 0.100 1 1078 97 97 LEU H H 7.767 0.02 1 1079 97 97 LEU HA H 4.725 0.02 1 1080 97 97 LEU HB2 H 1.469 0.02 2 1081 97 97 LEU HB3 H 1.219 0.02 2 1082 97 97 LEU HG H 1.404 0.02 1 1083 97 97 LEU HD1 H 0.459 0.02 2 1084 97 97 LEU HD2 H 0.821 0.02 2 1085 97 97 LEU C C 175.405 0.100 1 1086 97 97 LEU CA C 52.311 0.100 1 1087 97 97 LEU CB C 46.691 0.100 1 1088 97 97 LEU CG C 26.057 0.100 1 1089 97 97 LEU CD1 C 23.020 0.100 2 1090 97 97 LEU CD2 C 25.873 0.100 2 1091 97 97 LEU N N 119.135 0.100 1 1092 98 98 ASN H H 8.582 0.02 1 1093 98 98 ASN HA H 4.873 0.02 1 1094 98 98 ASN HB2 H 2.937 0.02 2 1095 98 98 ASN HB3 H 2.802 0.02 2 1096 98 98 ASN HD21 H 7.100 0.02 1 1097 98 98 ASN HD22 H 7.670 0.02 1 1098 98 98 ASN C C 177.279 0.100 1 1099 98 98 ASN CA C 52.512 0.100 1 1100 98 98 ASN CB C 39.812 0.100 1 1101 98 98 ASN CG C 176.461 0.100 1 1102 98 98 ASN N N 116.959 0.100 1 1103 98 98 ASN ND2 N 114.096 0.100 1 1104 99 99 GLU H H 9.306 0.02 1 1105 99 99 GLU HA H 3.681 0.02 1 1106 99 99 GLU HB2 H 2.013 0.02 2 1107 99 99 GLU HB3 H 2.001 0.02 2 1108 99 99 GLU HG2 H 2.169 0.02 2 1109 99 99 GLU HG3 H 2.374 0.02 2 1110 99 99 GLU C C 178.393 0.100 1 1111 99 99 GLU CA C 60.921 0.100 1 1112 99 99 GLU CB C 29.685 0.100 1 1113 99 99 GLU CG C 37.018 0.100 1 1114 99 99 GLU N N 123.039 0.100 1 1115 100 100 SER H H 8.666 0.02 1 1116 100 100 SER HA H 4.173 0.02 1 1117 100 100 SER HB2 H 4.018 0.02 2 1118 100 100 SER HB3 H 4.035 0.02 2 1119 100 100 SER C C 176.544 0.100 1 1120 100 100 SER CA C 62.203 0.100 1 1121 100 100 SER CB C 61.931 0.100 1 1122 100 100 SER N N 115.225 0.100 1 1123 101 101 GLN H H 7.780 0.02 1 1124 101 101 GLN HA H 4.174 0.02 1 1125 101 101 GLN HB2 H 2.141 0.02 2 1126 101 101 GLN HB3 H 2.478 0.02 2 1127 101 101 GLN HG2 H 2.492 0.02 2 1128 101 101 GLN HG3 H 2.511 0.02 2 1129 101 101 GLN HE21 H 6.890 0.02 1 1130 101 101 GLN HE22 H 7.386 0.02 1 1131 101 101 GLN C C 179.380 0.100 1 1132 101 101 GLN CA C 58.698 0.100 1 1133 101 101 GLN CB C 29.686 0.100 1 1134 101 101 GLN CG C 35.126 0.100 1 1135 101 101 GLN CD C 179.144 0.100 1 1136 101 101 GLN N N 119.657 0.100 1 1137 101 101 GLN NE2 N 112.380 0.100 1 1138 102 102 ILE H H 7.375 0.02 1 1139 102 102 ILE HA H 3.804 0.02 1 1140 102 102 ILE HB H 2.001 0.02 1 1141 102 102 ILE HG12 H 1.674 0.02 2 1142 102 102 ILE HG13 H 1.933 0.02 2 1143 102 102 ILE HG2 H 0.928 0.02 1 1144 102 102 ILE HD1 H 0.718 0.02 1 1145 102 102 ILE C C 177.152 0.100 1 1146 102 102 ILE CA C 64.814 0.100 1 1147 102 102 ILE CB C 37.493 0.100 1 1148 102 102 ILE CG1 C 28.404 0.100 1 1149 102 102 ILE CG2 C 18.346 0.100 1 1150 102 102 ILE CD1 C 12.442 0.100 1 1151 102 102 ILE N N 118.458 0.100 1 1152 103 103 LYS H H 8.263 0.02 1 1153 103 103 LYS HA H 4.129 0.02 1 1154 103 103 LYS HB2 H 2.038 0.02 2 1155 103 103 LYS HB3 H 1.876 0.02 2 1156 103 103 LYS HG2 H 1.381 0.02 2 1157 103 103 LYS HG3 H 1.399 0.02 2 1158 103 103 LYS HD2 H 1.661 0.02 2 1159 103 103 LYS HD3 H 1.640 0.02 2 1160 103 103 LYS HE2 H 2.934 0.02 2 1161 103 103 LYS HE3 H 2.922 0.02 2 1162 103 103 LYS C C 179.516 0.100 1 1163 103 103 LYS CA C 60.126 0.100 1 1164 103 103 LYS CB C 32.941 0.100 1 1165 103 103 LYS CG C 24.681 0.100 1 1166 103 103 LYS CD C 29.493 0.100 1 1167 103 103 LYS CE C 41.756 0.100 1 1168 103 103 LYS N N 120.143 0.100 1 1169 104 104 ILE H H 8.251 0.02 1 1170 104 104 ILE HA H 3.828 0.02 1 1171 104 104 ILE HB H 1.964 0.02 1 1172 104 104 ILE HG12 H 1.264 0.02 2 1173 104 104 ILE HG13 H 1.737 0.02 2 1174 104 104 ILE HG2 H 0.984 0.02 1 1175 104 104 ILE HD1 H 0.960 0.02 1 1176 104 104 ILE C C 177.395 0.100 1 1177 104 104 ILE CA C 64.327 0.100 1 1178 104 104 ILE CB C 37.995 0.100 1 1179 104 104 ILE CG1 C 29.359 0.100 1 1180 104 104 ILE CG2 C 17.313 0.100 1 1181 104 104 ILE CD1 C 12.455 0.100 1 1182 104 104 ILE N N 119.084 0.100 1 1183 105 105 TRP H H 8.072 0.02 1 1184 105 105 TRP HA H 4.084 0.02 1 1185 105 105 TRP HB2 H 3.431 0.02 2 1186 105 105 TRP HB3 H 3.532 0.02 2 1187 105 105 TRP HD1 H 7.061 0.02 1 1188 105 105 TRP HE1 H 9.571 0.02 1 1189 105 105 TRP HE3 H 7.082 0.02 1 1190 105 105 TRP HZ2 H 7.055 0.02 1 1191 105 105 TRP HZ3 H 5.982 0.02 1 1192 105 105 TRP HH2 H 6.379 0.02 1 1193 105 105 TRP C C 179.486 0.100 1 1194 105 105 TRP CA C 63.141 0.100 1 1195 105 105 TRP CB C 29.070 0.100 1 1196 105 105 TRP CD1 C 127.1 0.100 1 1197 105 105 TRP CE3 C 120.8 0.100 1 1198 105 105 TRP CZ2 C 113.7 0.100 1 1199 105 105 TRP CZ3 C 120.7 0.100 1 1200 105 105 TRP CH2 C 122.8 0.100 1 1201 105 105 TRP N N 122.059 0.100 1 1202 105 105 TRP NE1 N 128.47 0.100 1 1203 106 106 PHE H H 8.762 0.02 1 1204 106 106 PHE HA H 3.769 0.02 1 1205 106 106 PHE HB2 H 3.197 0.02 2 1206 106 106 PHE HB3 H 3.544 0.02 2 1207 106 106 PHE HD1 H 7.850 0.02 3 1208 106 106 PHE HD2 H 7.850 0.02 3 1209 106 106 PHE HE1 H 7.503 0.02 3 1210 106 106 PHE HE2 H 7.503 0.02 3 1211 106 106 PHE HZ H 7.231 0.02 1 1212 106 106 PHE C C 178.101 0.100 1 1213 106 106 PHE CA C 62.882 0.100 1 1214 106 106 PHE CB C 39.643 0.100 1 1215 106 106 PHE CG C 142.66 0.100 1 1216 106 106 PHE CD1 C 132.31 0.100 1 1217 106 106 PHE CD2 C 132.31 0.100 1 1218 106 106 PHE CE1 C 132.31 0.100 1 1219 106 106 PHE CE2 C 132.31 0.100 1 1220 106 106 PHE CZ C 129.17 0.100 1 1221 106 106 PHE N N 118.077 0.100 1 1222 107 107 GLN H H 8.266 0.02 1 1223 107 107 GLN HA H 3.934 0.02 1 1224 107 107 GLN HB2 H 2.145 0.02 2 1225 107 107 GLN HB3 H 2.252 0.02 2 1226 107 107 GLN HG2 H 2.502 0.02 2 1227 107 107 GLN HG3 H 2.458 0.02 2 1228 107 107 GLN HE21 H 7.539 0.02 1 1229 107 107 GLN HE22 H 6.880 0.02 1 1230 107 107 GLN C C 179.007 0.100 1 1231 107 107 GLN CA C 59.327 0.100 1 1232 107 107 GLN CB C 28.590 0.100 1 1233 107 107 GLN CG C 33.807 0.100 1 1234 107 107 GLN CD C 180.097 0.100 1 1235 107 107 GLN N N 118.216 0.100 1 1236 107 107 GLN NE2 N 111.176 0.100 1 1237 108 108 ASN H H 8.497 0.02 1 1238 108 108 ASN HA H 4.325 0.02 1 1239 108 108 ASN HB2 H 2.705 0.02 2 1240 108 108 ASN HB3 H 2.534 0.02 2 1241 108 108 ASN HD21 H 7.484 0.02 1 1242 108 108 ASN HD22 H 6.830 0.02 1 1243 108 108 ASN C C 177.491 0.100 1 1244 108 108 ASN CA C 55.248 0.100 1 1245 108 108 ASN CB C 37.720 0.100 1 1246 108 108 ASN CG C 175.981 0.100 1 1247 108 108 ASN N N 118.615 0.100 1 1248 108 108 ASN ND2 N 112.037 0.100 1 1249 109 109 LYS H H 7.664 0.02 1 1250 109 109 LYS HA H 3.487 0.02 1 1251 109 109 LYS HB2 H 0.559 0.02 2 1252 109 109 LYS HB3 H 0.373 0.02 2 1253 109 109 LYS HG2 H -0.438 0.02 2 1254 109 109 LYS HG3 H -0.407 0.02 2 1255 109 109 LYS HD2 H -0.310 0.02 2 1256 109 109 LYS HD3 H -0.283 0.02 2 1257 109 109 LYS HE2 H 2.141 0.02 2 1258 109 109 LYS HE3 H 2.129 0.02 2 1259 109 109 LYS C C 179.029 0.100 1 1260 109 109 LYS CA C 57.091 0.100 1 1261 109 109 LYS CB C 30.671 0.100 1 1262 109 109 LYS CG C 22.017 0.100 1 1263 109 109 LYS CD C 26.992 0.100 1 1264 109 109 LYS CE C 41.496 0.100 1 1265 109 109 LYS N N 121.118 0.100 1 1266 110 110 ARG H H 7.962 0.02 1 1267 110 110 ARG HA H 4.069 0.02 1 1268 110 110 ARG HB2 H 2.026 0.02 2 1269 110 110 ARG HB3 H 1.842 0.02 2 1270 110 110 ARG HG2 H 1.448 0.02 2 1271 110 110 ARG HG3 H 1.419 0.02 2 1272 110 110 ARG HD2 H 2.832 0.02 2 1273 110 110 ARG HD3 H 2.945 0.02 2 1274 110 110 ARG C C 177.970 0.100 1 1275 110 110 ARG CA C 59.481 0.100 1 1276 110 110 ARG CB C 31.149 0.100 1 1277 110 110 ARG CG C 29.402 0.100 1 1278 110 110 ARG CD C 43.334 0.100 1 1279 110 110 ARG N N 117.576 0.100 1 1280 111 111 ALA H H 7.555 0.02 1 1281 111 111 ALA HA H 4.167 0.02 1 1282 111 111 ALA HB H 1.441 0.02 1 1283 111 111 ALA C C 178.481 0.100 1 1284 111 111 ALA CA C 53.608 0.100 1 1285 111 111 ALA CB C 18.592 0.100 1 1286 111 111 ALA N N 120.374 0.100 1 1287 112 112 LYS H H 7.535 0.02 1 1288 112 112 LYS HA H 4.161 0.02 1 1289 112 112 LYS HB2 H 1.776 0.02 2 1290 112 112 LYS HB3 H 1.744 0.02 2 1291 112 112 LYS HG2 H 1.392 0.02 2 1292 112 112 LYS HG3 H 1.402 0.02 2 1293 112 112 LYS HD2 H 1.547 0.02 2 1294 112 112 LYS HD3 H 1.568 0.02 2 1295 112 112 LYS HE2 H 2.880 0.02 2 1296 112 112 LYS HE3 H 2.868 0.02 2 1297 112 112 LYS C C 177.145 0.100 1 1298 112 112 LYS CA C 56.582 0.100 1 1299 112 112 LYS CB C 32.552 0.100 1 1300 112 112 LYS CG C 24.469 0.100 1 1301 112 112 LYS CD C 28.741 0.100 1 1302 112 112 LYS CE C 41.966 0.100 1 1303 112 112 LYS N N 117.594 0.100 1 1304 113 113 ILE H H 7.655 0.02 1 1305 113 113 ILE HA H 4.060 0.02 1 1306 113 113 ILE HB H 1.896 0.02 1 1307 113 113 ILE HG12 H 1.518 0.02 2 1308 113 113 ILE HG13 H 1.255 0.02 2 1309 113 113 ILE HG2 H 0.913 0.02 1 1310 113 113 ILE HD1 H 0.877 0.02 1 1311 113 113 ILE C C 176.263 0.100 1 1312 113 113 ILE CA C 61.387 0.100 1 1313 113 113 ILE CB C 38.259 0.100 1 1314 113 113 ILE CG1 C 27.292 0.100 1 1315 113 113 ILE CG2 C 17.159 0.100 1 1316 113 113 ILE CD1 C 12.741 0.100 1 1317 113 113 ILE N N 120.039 0.100 1 1318 114 114 LYS H H 8.118 0.02 1 1319 114 114 LYS HA H 4.275 0.02 1 1320 114 114 LYS HB2 H 1.795 0.02 2 1321 114 114 LYS HB3 H 1.710 0.02 2 1322 114 114 LYS HG2 H 1.414 0.02 2 1323 114 114 LYS HG3 H 1.402 0.02 2 1324 114 114 LYS HD2 H 1.649 0.02 2 1325 114 114 LYS HD3 H 1.665 0.02 2 1326 114 114 LYS HE2 H 2.978 0.02 2 1327 114 114 LYS HE3 H 2.957 0.02 2 1328 114 114 LYS C C 176.412 0.100 1 1329 114 114 LYS CA C 56.392 0.100 1 1330 114 114 LYS CB C 32.903 0.100 1 1331 114 114 LYS CG C 24.397 0.100 1 1332 114 114 LYS CD C 28.814 0.100 1 1333 114 114 LYS CE C 41.996 0.100 1 1334 114 114 LYS N N 125.167 0.100 1 1335 115 115 LYS H H 8.208 0.02 1 1336 115 115 LYS HA H 4.270 0.02 1 1337 115 115 LYS HB2 H 1.780 0.02 2 1338 115 115 LYS HB3 H 1.803 0.02 2 1339 115 115 LYS HG2 H 1.436 0.02 2 1340 115 115 LYS HG3 H 1.448 0.02 2 1341 115 115 LYS HD2 H 1.634 0.02 2 1342 115 115 LYS HD3 H 1.650 0.02 2 1343 115 115 LYS HE2 H 2.972 0.02 2 1344 115 115 LYS HE3 H 2.958 0.02 2 1345 115 115 LYS C C 176.033 0.100 1 1346 115 115 LYS CA C 56.234 0.100 1 1347 115 115 LYS CB C 33.080 0.100 1 1348 115 115 LYS CG C 24.447 0.100 1 1349 115 115 LYS CD C 28.958 0.100 1 1350 115 115 LYS CE C 41.946 0.100 1 1351 115 115 LYS N N 122.970 0.100 1 1352 116 116 ALA H H 8.320 0.02 1 1353 116 116 ALA HA H 4.366 0.02 1 1354 116 116 ALA HB H 1.397 0.02 1 1355 116 116 ALA C C 177.042 0.100 1 1356 116 116 ALA CA C 52.533 0.100 1 1357 116 116 ALA CB C 19.276 0.100 1 1358 116 116 ALA N N 126.273 0.100 1 1359 117 117 THR H H 7.679 0.02 1 1360 117 117 THR HA H 4.165 0.02 1 1361 117 117 THR HG2 H 1.248 0.02 1 1362 117 117 THR C C 179.278 0.100 1 1363 117 117 THR CA C 62.968 0.100 1 1364 117 117 THR CB C 70.709 0.100 1 1365 117 117 THR N N 118.410 0.100 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 249 279 stop_ save_