data_17150 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of cellobiose-specific phosphotransferase IIB component protein from Borrelia burgdorferi. Seattle Structure Genomics Center for Infectious Disease (SSGCID). ; _BMRB_accession_number 17150 _BMRB_flat_file_name bmr17150.str _Entry_type original _Submission_date 2010-08-25 _Accession_date 2010-08-25 _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 Yang Fan . . 2 Barnwal Ravi . . 3 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 559 "13C chemical shifts" 419 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-16 original author . stop_ _Original_release_date 2010-09-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of cellobiose-specific phosphotransferase IIB component protein from Borrelia burgdorferi' _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 Yang Fan . . 2 Barnwal Ravi . . 3 Varani Gabriele . . stop_ _Journal_abbreviation 'Not known' _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 phosphotransferase_IIB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label phosphotransferase_IIB $phosphotransferase_IIB 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_phosphotransferase_IIB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common phosphotransferase_IIB _Molecular_mass 11981.025 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GPGSMNILLVCGAGMSTSML VQRIEKYAKSKNINATIEAI AETRLSEVVDRFDVVLLAPQ SRFNKKRLEEITKPKGIPIE IINTIDYGTMNGEKVLQLAI NAFNNKSSV ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 SER 5 MET 6 ASN 7 ILE 8 LEU 9 LEU 10 VAL 11 CYS 12 GLY 13 ALA 14 GLY 15 MET 16 SER 17 THR 18 SER 19 MET 20 LEU 21 VAL 22 GLN 23 ARG 24 ILE 25 GLU 26 LYS 27 TYR 28 ALA 29 LYS 30 SER 31 LYS 32 ASN 33 ILE 34 ASN 35 ALA 36 THR 37 ILE 38 GLU 39 ALA 40 ILE 41 ALA 42 GLU 43 THR 44 ARG 45 LEU 46 SER 47 GLU 48 VAL 49 VAL 50 ASP 51 ARG 52 PHE 53 ASP 54 VAL 55 VAL 56 LEU 57 LEU 58 ALA 59 PRO 60 GLN 61 SER 62 ARG 63 PHE 64 ASN 65 LYS 66 LYS 67 ARG 68 LEU 69 GLU 70 GLU 71 ILE 72 THR 73 LYS 74 PRO 75 LYS 76 GLY 77 ILE 78 PRO 79 ILE 80 GLU 81 ILE 82 ILE 83 ASN 84 THR 85 ILE 86 ASP 87 TYR 88 GLY 89 THR 90 MET 91 ASN 92 GLY 93 GLU 94 LYS 95 VAL 96 LEU 97 GLN 98 LEU 99 ALA 100 ILE 101 ASN 102 ALA 103 PHE 104 ASN 105 ASN 106 LYS 107 SER 108 SER 109 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 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 2L2Q "Solution Structure Of Cellobiose-Specific Phosphotransferase Iib Component Protein From Borrelia Burgdorferi" 100.00 109 100.00 100.00 2.05e-71 GB AAC66322 "chitibiose transporter protein chbB [Borrelia burgdorferi B31]" 83.49 91 100.00 100.00 1.04e-56 GB AAD01257 "unknown [Borrelia burgdorferi N40]" 96.33 105 100.00 100.00 6.27e-68 GB ACK75410 "chitibiose transporter protein chbB [Borrelia burgdorferi ZS7]" 96.33 105 100.00 100.00 6.27e-68 GB ACL34270 "chitibiose transporter protein chbB [Borrelia burgdorferi 156a]" 96.33 105 98.10 100.00 2.30e-67 GB ACM10275 "lichenan-specific phosphotransferase enzyme iib component (pts system lichenan-specific eiib component) [Borrelia burgdorferi 7" 96.33 105 98.10 99.05 1.32e-66 REF NP_046992 "chitibiose transporter protein ChbB [Borrelia burgdorferi B31]" 83.49 91 100.00 100.00 1.04e-56 REF WP_010258206 "PTS sugar transporter subunit IIB [Borrelia burgdorferi]" 96.33 105 99.05 100.00 1.09e-67 REF WP_010890589 "PTS sugar transporter subunit IIB [Borrelia burgdorferi]" 83.49 91 100.00 100.00 1.04e-56 REF WP_012593119 "MULTISPECIES: PTS sugar transporter subunit IIB [Borrelia burgdorferi group]" 96.33 105 100.00 100.00 6.27e-68 REF WP_012622040 "PTS sugar transporter subunit IIB [Borrelia burgdorferi]" 96.33 105 98.10 100.00 2.30e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $phosphotransferase_IIB spirochetes 139 Bacteria . Borrelia burgdorferi 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 $phosphotransferase_IIB 'recombinant technology' . Escherichia coli . 'Ava Vector' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $phosphotransferase_IIB 1.2 mM '[U-95% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $phosphotransferase_IIB 1.2 mM '[U-95% 13C; U-95% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $phosphotransferase_IIB 1.1 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure display' 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 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ 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_SANE _Saveframe_category software _Name SANE _Version . loop_ _Vendor _Address _Electronic_address 'Duggan, Legge, Dyson & Wright' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 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 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name phosphotransferase_IIB _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA3 H 3.974 0.000 2 2 1 1 GLY CA C 43.300 0.000 1 3 2 2 PRO HA H 4.474 0.000 1 4 2 2 PRO HB2 H 2.296 0.000 2 5 2 2 PRO HB3 H 1.963 0.000 2 6 2 2 PRO HD2 H 2.038 0.000 2 7 2 2 PRO HD3 H 3.578 0.000 2 8 2 2 PRO HG2 H 2.043 0.000 2 9 2 2 PRO HG3 H 2.014 0.000 2 10 2 2 PRO C C 177.548 0.000 1 11 2 2 PRO CA C 63.551 0.140 1 12 2 2 PRO CB C 31.986 0.022 1 13 2 2 PRO CD C 49.517 0.039 1 14 2 2 PRO CG C 27.225 0.009 1 15 3 3 GLY H H 8.785 0.002 1 16 3 3 GLY HA2 H 3.984 0.009 2 17 3 3 GLY HA3 H 3.976 0.000 2 18 3 3 GLY C C 173.776 0.000 1 19 3 3 GLY CA C 45.259 0.040 1 20 3 3 GLY N N 111.025 0.027 1 21 4 4 SER H H 7.883 0.001 1 22 4 4 SER HA H 4.475 0.008 1 23 4 4 SER HB2 H 3.617 0.000 2 24 4 4 SER HB3 H 3.625 0.007 2 25 4 4 SER C C 173.144 0.000 1 26 4 4 SER CA C 57.548 0.063 1 27 4 4 SER CB C 64.404 0.064 1 28 4 4 SER N N 115.051 0.031 1 29 5 5 MET H H 7.919 0.001 1 30 5 5 MET HA H 4.322 0.009 1 31 5 5 MET HB2 H 1.642 0.001 2 32 5 5 MET HB3 H 1.551 0.001 2 33 5 5 MET HE H 1.656 0.000 1 34 5 5 MET HG2 H 1.749 0.000 2 35 5 5 MET HG3 H 1.760 0.001 2 36 5 5 MET C C 173.728 0.000 1 37 5 5 MET CA C 55.079 0.051 1 38 5 5 MET CB C 34.595 0.047 1 39 5 5 MET CE C 16.729 0.054 1 40 5 5 MET CG C 30.877 0.224 1 41 5 5 MET N N 121.723 0.032 1 42 6 6 ASN H H 10.070 0.003 1 43 6 6 ASN HA H 5.405 0.007 1 44 6 6 ASN HB2 H 2.485 0.003 2 45 6 6 ASN HB3 H 2.713 0.004 2 46 6 6 ASN HD21 H 6.524 0.000 2 47 6 6 ASN HD22 H 7.498 0.000 2 48 6 6 ASN C C 174.692 0.000 1 49 6 6 ASN CA C 52.475 0.040 1 50 6 6 ASN CB C 39.724 0.086 1 51 6 6 ASN N N 126.755 0.030 1 52 6 6 ASN ND2 N 115.309 0.002 1 53 7 7 ILE H H 9.506 0.011 1 54 7 7 ILE HA H 4.508 0.011 1 55 7 7 ILE HB H 1.902 0.006 1 56 7 7 ILE HD1 H 0.645 0.001 1 57 7 7 ILE HG12 H 0.653 0.000 2 58 7 7 ILE HG13 H 1.625 0.000 2 59 7 7 ILE HG2 H 0.674 0.001 1 60 7 7 ILE C C 172.552 0.000 1 61 7 7 ILE CA C 60.919 0.118 1 62 7 7 ILE CB C 40.328 0.029 1 63 7 7 ILE CD1 C 14.249 0.012 1 64 7 7 ILE CG1 C 27.489 0.013 1 65 7 7 ILE CG2 C 17.309 0.035 1 66 7 7 ILE N N 128.601 0.034 1 67 8 8 LEU H H 8.493 0.002 1 68 8 8 LEU HA H 4.552 0.016 1 69 8 8 LEU HB2 H 0.125 0.000 2 70 8 8 LEU HB3 H 1.475 0.000 2 71 8 8 LEU HD1 H 0.295 0.002 2 72 8 8 LEU HD2 H -0.037 0.003 2 73 8 8 LEU HG H 0.821 0.000 1 74 8 8 LEU C C 173.874 0.000 1 75 8 8 LEU CA C 52.282 0.081 1 76 8 8 LEU CB C 43.345 0.053 1 77 8 8 LEU CD1 C 26.330 0.013 2 78 8 8 LEU CD2 C 22.005 0.052 2 79 8 8 LEU CG C 26.067 0.000 1 80 8 8 LEU N N 129.700 0.038 1 81 9 9 LEU H H 9.134 0.004 1 82 9 9 LEU HA H 5.063 0.007 1 83 9 9 LEU HB2 H 1.586 0.001 2 84 9 9 LEU HB3 H 1.134 0.001 2 85 9 9 LEU HD1 H 0.720 0.000 2 86 9 9 LEU HD2 H 0.749 0.000 2 87 9 9 LEU HG H 1.468 0.000 1 88 9 9 LEU C C 174.744 0.000 1 89 9 9 LEU CA C 53.070 0.074 1 90 9 9 LEU CB C 44.103 0.051 1 91 9 9 LEU CD1 C 25.035 0.086 2 92 9 9 LEU CD2 C 25.801 0.000 2 93 9 9 LEU CG C 28.521 0.000 1 94 9 9 LEU N N 128.496 0.031 1 95 10 10 VAL H H 8.934 0.002 1 96 10 10 VAL HA H 4.648 0.000 1 97 10 10 VAL HB H 2.033 0.004 1 98 10 10 VAL HG1 H 0.627 0.003 2 99 10 10 VAL HG2 H 0.786 0.000 2 100 10 10 VAL C C 175.064 0.000 1 101 10 10 VAL CA C 61.397 0.033 1 102 10 10 VAL CB C 31.414 0.007 1 103 10 10 VAL CG1 C 22.514 0.075 2 104 10 10 VAL CG2 C 21.607 0.030 2 105 10 10 VAL N N 126.733 0.037 1 106 11 11 CYS H H 8.406 0.002 1 107 11 11 CYS HA H 4.722 0.000 1 108 11 11 CYS HB2 H 2.854 0.001 2 109 11 11 CYS HB3 H 2.723 0.001 2 110 11 11 CYS C C 173.533 0.000 1 111 11 11 CYS CA C 57.016 0.031 1 112 11 11 CYS CB C 30.334 0.110 1 113 11 11 CYS N N 123.890 0.016 1 114 12 12 GLY H H 8.226 0.004 1 115 12 12 GLY HA2 H 4.156 0.006 2 116 12 12 GLY HA3 H 3.798 0.004 2 117 12 12 GLY C C 173.347 0.000 1 118 12 12 GLY CA C 44.864 0.081 1 119 12 12 GLY N N 109.731 0.028 1 120 13 13 ALA H H 8.567 0.002 1 121 13 13 ALA HA H 4.277 0.013 1 122 13 13 ALA HB H 1.410 0.010 1 123 13 13 ALA C C 178.438 0.000 1 124 13 13 ALA CA C 52.948 0.092 1 125 13 13 ALA CB C 19.049 0.044 1 126 13 13 ALA N N 124.213 0.023 1 127 14 14 GLY H H 8.687 0.004 1 128 14 14 GLY HA2 H 3.857 0.000 2 129 14 14 GLY HA3 H 4.254 0.000 2 130 14 14 GLY CA C 45.399 0.033 1 131 14 14 GLY N N 109.023 0.004 1 132 17 17 THR HB H 4.345 0.000 1 133 17 17 THR HG2 H 1.147 0.000 1 134 17 17 THR CB C 69.275 0.000 1 135 17 17 THR CG2 C 22.659 0.000 1 136 18 18 SER HB3 H 4.181 0.000 2 137 19 19 MET C C 177.881 0.000 1 138 20 20 LEU H H 8.046 0.002 1 139 20 20 LEU HA H 3.922 0.011 1 140 20 20 LEU HB2 H 1.845 0.002 2 141 20 20 LEU HB3 H 1.420 0.002 2 142 20 20 LEU HD1 H 0.689 0.000 2 143 20 20 LEU HD2 H 0.671 0.008 2 144 20 20 LEU HG H 0.809 0.000 1 145 20 20 LEU C C 178.158 0.000 1 146 20 20 LEU CA C 58.517 0.030 1 147 20 20 LEU CB C 41.093 0.089 1 148 20 20 LEU CD1 C 21.658 0.000 2 149 20 20 LEU CD2 C 22.400 0.000 2 150 20 20 LEU CG C 26.645 0.000 1 151 20 20 LEU N N 121.197 0.015 1 152 21 21 VAL H H 8.225 0.002 1 153 21 21 VAL HA H 3.343 0.006 1 154 21 21 VAL HB H 2.154 0.000 1 155 21 21 VAL HG1 H 0.941 0.003 2 156 21 21 VAL HG2 H 0.894 0.001 2 157 21 21 VAL C C 177.585 0.000 1 158 21 21 VAL CA C 67.928 0.059 1 159 21 21 VAL CB C 31.530 0.088 1 160 21 21 VAL CG1 C 23.477 0.076 2 161 21 21 VAL CG2 C 21.050 0.211 2 162 21 21 VAL N N 117.949 0.023 1 163 22 22 GLN H H 7.982 0.001 1 164 22 22 GLN HA H 4.232 0.004 1 165 22 22 GLN HB2 H 2.226 0.000 2 166 22 22 GLN HB3 H 2.238 0.001 2 167 22 22 GLN HE21 H 6.871 0.000 2 168 22 22 GLN HE22 H 7.500 0.000 2 169 22 22 GLN HG2 H 2.627 0.001 2 170 22 22 GLN HG3 H 2.433 0.000 2 171 22 22 GLN C C 179.356 0.000 1 172 22 22 GLN CA C 59.252 0.079 1 173 22 22 GLN CB C 28.600 0.089 1 174 22 22 GLN CG C 34.349 0.163 1 175 22 22 GLN N N 117.483 0.028 1 176 22 22 GLN NE2 N 111.588 0.003 1 177 23 23 ARG H H 8.261 0.002 1 178 23 23 ARG HA H 4.119 0.005 1 179 23 23 ARG HD2 H 3.451 0.001 2 180 23 23 ARG HD3 H 3.313 0.002 2 181 23 23 ARG HG2 H 1.865 0.000 2 182 23 23 ARG HG3 H 2.098 0.000 2 183 23 23 ARG C C 180.162 0.000 1 184 23 23 ARG CA C 59.535 0.021 1 185 23 23 ARG CB C 30.128 0.045 1 186 23 23 ARG CD C 43.739 0.039 1 187 23 23 ARG CG C 28.299 0.015 1 188 23 23 ARG N N 119.066 0.033 1 189 24 24 ILE H H 8.489 0.004 1 190 24 24 ILE HA H 3.584 0.009 1 191 24 24 ILE HB H 1.980 0.009 1 192 24 24 ILE HD1 H 0.696 0.001 1 193 24 24 ILE HG13 H 1.975 0.000 2 194 24 24 ILE HG2 H 0.851 0.001 1 195 24 24 ILE C C 177.217 0.000 1 196 24 24 ILE CA C 66.292 0.161 1 197 24 24 ILE CB C 38.145 0.029 1 198 24 24 ILE CD1 C 15.314 0.105 1 199 24 24 ILE CG1 C 29.690 0.000 1 200 24 24 ILE CG2 C 18.198 0.084 1 201 24 24 ILE N N 121.985 0.019 1 202 25 25 GLU H H 8.681 0.001 1 203 25 25 GLU HA H 3.899 0.007 1 204 25 25 GLU HB2 H 2.303 0.001 2 205 25 25 GLU HB3 H 2.012 0.003 2 206 25 25 GLU HG2 H 2.586 0.001 2 207 25 25 GLU HG3 H 2.201 0.003 2 208 25 25 GLU C C 179.503 0.000 1 209 25 25 GLU CA C 60.200 0.156 1 210 25 25 GLU CB C 30.052 0.034 1 211 25 25 GLU CG C 37.252 0.145 1 212 25 25 GLU N N 119.536 0.010 1 213 26 26 LYS H H 8.438 0.001 1 214 26 26 LYS HA H 4.063 0.006 1 215 26 26 LYS HB2 H 2.007 0.000 2 216 26 26 LYS HB3 H 1.926 0.001 2 217 26 26 LYS HG2 H 1.607 0.005 2 218 26 26 LYS HG3 H 1.443 0.008 2 219 26 26 LYS C C 179.594 0.000 1 220 26 26 LYS CA C 59.601 0.127 1 221 26 26 LYS CB C 32.640 0.029 1 222 26 26 LYS CG C 25.237 0.067 1 223 26 26 LYS N N 118.911 0.007 1 224 27 27 TYR H H 7.946 0.002 1 225 27 27 TYR HA H 4.237 0.005 1 226 27 27 TYR HB2 H 2.917 0.011 2 227 27 27 TYR HB3 H 3.169 0.002 2 228 27 27 TYR HD1 H 7.059 0.007 3 229 27 27 TYR HD2 H 7.059 0.007 3 230 27 27 TYR HE1 H 6.727 0.002 3 231 27 27 TYR HE2 H 6.727 0.002 3 232 27 27 TYR C C 178.241 0.000 1 233 27 27 TYR CA C 61.676 0.246 1 234 27 27 TYR CB C 37.984 0.073 1 235 27 27 TYR N N 120.819 0.019 1 236 28 28 ALA H H 8.921 0.001 1 237 28 28 ALA HA H 3.645 0.006 1 238 28 28 ALA HB H 1.544 0.004 1 239 28 28 ALA C C 179.758 0.000 1 240 28 28 ALA CA C 55.953 0.121 1 241 28 28 ALA CB C 16.890 0.063 1 242 28 28 ALA N N 122.505 0.019 1 243 29 29 LYS H H 8.206 0.003 1 244 29 29 LYS HA H 4.167 0.008 1 245 29 29 LYS HB3 H 1.939 0.003 2 246 29 29 LYS HG2 H 1.503 0.000 2 247 29 29 LYS HG3 H 1.592 0.000 2 248 29 29 LYS C C 180.570 0.000 1 249 29 29 LYS CA C 59.156 0.065 1 250 29 29 LYS CB C 32.115 0.033 1 251 29 29 LYS CG C 25.146 0.000 1 252 29 29 LYS N N 117.098 0.019 1 253 30 30 SER H H 7.965 0.001 1 254 30 30 SER HA H 4.247 0.011 1 255 30 30 SER HB3 H 3.978 0.006 2 256 30 30 SER C C 175.012 0.000 1 257 30 30 SER CA C 61.301 0.038 1 258 30 30 SER CB C 62.878 0.080 1 259 30 30 SER N N 116.600 0.030 1 260 31 31 LYS H H 7.217 0.003 1 261 31 31 LYS HA H 4.391 0.006 1 262 31 31 LYS HB2 H 1.917 0.012 2 263 31 31 LYS HB3 H 1.290 0.010 2 264 31 31 LYS HD3 H 1.447 0.000 2 265 31 31 LYS HG2 H 1.084 0.000 2 266 31 31 LYS HG3 H 0.983 0.000 2 267 31 31 LYS C C 175.457 0.000 1 268 31 31 LYS CA C 53.826 0.073 1 269 31 31 LYS CB C 32.151 0.041 1 270 31 31 LYS CD C 27.676 0.000 1 271 31 31 LYS CG C 23.566 0.006 1 272 31 31 LYS N N 119.417 0.023 1 273 32 32 ASN H H 7.903 0.001 1 274 32 32 ASN HA H 4.289 0.003 1 275 32 32 ASN HB2 H 2.745 0.010 2 276 32 32 ASN HB3 H 3.082 0.007 2 277 32 32 ASN HD21 H 7.542 0.000 2 278 32 32 ASN HD22 H 6.825 0.000 2 279 32 32 ASN C C 174.120 0.000 1 280 32 32 ASN CA C 54.480 0.049 1 281 32 32 ASN CB C 37.141 0.072 1 282 32 32 ASN N N 116.673 0.034 1 283 32 32 ASN ND2 N 112.519 0.009 1 284 33 33 ILE H H 8.338 0.004 1 285 33 33 ILE HA H 4.025 0.005 1 286 33 33 ILE HB H 1.521 0.009 1 287 33 33 ILE HD1 H 0.751 0.000 1 288 33 33 ILE HG13 H 0.752 0.000 2 289 33 33 ILE HG2 H 0.738 0.003 1 290 33 33 ILE C C 175.718 0.000 1 291 33 33 ILE CA C 60.471 0.000 1 292 33 33 ILE CB C 39.544 0.034 1 293 33 33 ILE CD1 C 13.791 0.000 1 294 33 33 ILE CG2 C 16.848 0.000 1 295 33 33 ILE N N 118.808 0.026 1 296 34 34 ASN H H 8.866 0.001 1 297 34 34 ASN HA H 4.716 0.000 1 298 34 34 ASN HB2 H 2.951 0.003 2 299 34 34 ASN HB3 H 2.741 0.010 2 300 34 34 ASN HD21 H 7.529 0.000 2 301 34 34 ASN HD22 H 6.848 0.000 2 302 34 34 ASN C C 173.388 0.000 1 303 34 34 ASN CA C 52.361 0.004 1 304 34 34 ASN CB C 36.898 0.106 1 305 34 34 ASN N N 127.536 0.049 1 306 34 34 ASN ND2 N 112.035 0.002 1 307 35 35 ALA H H 7.941 0.002 1 308 35 35 ALA HA H 5.405 0.004 1 309 35 35 ALA HB H 1.101 0.008 1 310 35 35 ALA C C 176.087 0.000 1 311 35 35 ALA CA C 50.586 0.139 1 312 35 35 ALA CB C 21.812 0.081 1 313 35 35 ALA N N 127.177 0.032 1 314 36 36 THR H H 8.787 0.002 1 315 36 36 THR HA H 4.601 0.004 1 316 36 36 THR HB H 4.256 0.006 1 317 36 36 THR HG2 H 1.173 0.000 1 318 36 36 THR C C 172.562 0.000 1 319 36 36 THR CA C 60.980 0.101 1 320 36 36 THR CB C 71.225 0.054 1 321 36 36 THR CG2 C 21.318 0.045 1 322 36 36 THR N N 115.937 0.051 1 323 37 37 ILE H H 9.025 0.004 1 324 37 37 ILE HA H 5.556 0.003 1 325 37 37 ILE HB H 1.728 0.002 1 326 37 37 ILE HD1 H 0.787 0.000 1 327 37 37 ILE HG12 H 1.409 0.001 2 328 37 37 ILE HG13 H 1.033 0.005 2 329 37 37 ILE HG2 H 0.886 0.003 1 330 37 37 ILE C C 173.718 0.000 1 331 37 37 ILE CA C 58.865 0.050 1 332 37 37 ILE CB C 41.008 0.117 1 333 37 37 ILE CD1 C 15.752 0.000 1 334 37 37 ILE CG1 C 28.973 0.030 1 335 37 37 ILE CG2 C 18.472 0.087 1 336 37 37 ILE N N 123.383 0.037 1 337 38 38 GLU H H 8.377 0.002 1 338 38 38 GLU HA H 4.618 0.008 1 339 38 38 GLU HB2 H 2.002 0.004 2 340 38 38 GLU HB3 H 1.892 0.002 2 341 38 38 GLU HG3 H 2.267 0.002 2 342 38 38 GLU C C 173.134 0.000 1 343 38 38 GLU CA C 54.978 0.066 1 344 38 38 GLU CB C 33.993 0.080 1 345 38 38 GLU CG C 36.461 0.013 1 346 38 38 GLU N N 125.529 0.030 1 347 39 39 ALA H H 8.693 0.002 1 348 39 39 ALA HA H 5.762 0.004 1 349 39 39 ALA HB H 1.199 0.010 1 350 39 39 ALA C C 176.996 0.000 1 351 39 39 ALA CA C 49.916 0.064 1 352 39 39 ALA CB C 21.632 0.039 1 353 39 39 ALA N N 125.616 0.029 1 354 40 40 ILE H H 8.715 0.004 1 355 40 40 ILE HA H 4.519 0.011 1 356 40 40 ILE HB H 1.647 0.000 1 357 40 40 ILE HD1 H 0.767 0.002 1 358 40 40 ILE HG12 H 1.391 0.005 2 359 40 40 ILE HG13 H 0.960 0.003 2 360 40 40 ILE HG2 H 0.721 0.001 1 361 40 40 ILE C C 173.465 0.000 1 362 40 40 ILE CA C 59.177 0.048 1 363 40 40 ILE CB C 43.190 0.023 1 364 40 40 ILE CD1 C 14.564 0.049 1 365 40 40 ILE CG1 C 27.355 0.102 1 366 40 40 ILE CG2 C 17.885 0.088 1 367 40 40 ILE N N 119.629 0.008 1 368 41 41 ALA H H 8.009 0.001 1 369 41 41 ALA HA H 4.569 0.011 1 370 41 41 ALA HB H 1.422 0.011 1 371 41 41 ALA C C 179.714 0.000 1 372 41 41 ALA CA C 51.435 0.099 1 373 41 41 ALA CB C 19.739 0.033 1 374 41 41 ALA N N 124.772 0.027 1 375 42 42 GLU H H 8.862 0.001 1 376 42 42 GLU HA H 3.685 0.007 1 377 42 42 GLU HB2 H 2.035 0.003 2 378 42 42 GLU HB3 H 1.945 0.000 2 379 42 42 GLU HG3 H 2.183 0.001 2 380 42 42 GLU C C 177.549 0.000 1 381 42 42 GLU CA C 59.665 0.109 1 382 42 42 GLU CB C 29.881 0.061 1 383 42 42 GLU CG C 36.189 0.022 1 384 42 42 GLU N N 119.915 0.023 1 385 43 43 THR H H 7.415 0.001 1 386 43 43 THR HA H 4.123 0.004 1 387 43 43 THR HB H 4.320 0.002 1 388 43 43 THR HG2 H 1.299 0.000 1 389 43 43 THR C C 175.775 0.000 1 390 43 43 THR CA C 63.230 0.132 1 391 43 43 THR CB C 68.538 0.040 1 392 43 43 THR CG2 C 22.578 0.087 1 393 43 43 THR N N 107.039 0.018 1 394 44 44 ARG H H 7.723 0.001 1 395 44 44 ARG HA H 4.619 0.000 1 396 44 44 ARG HB2 H 2.224 0.003 2 397 44 44 ARG HB3 H 1.655 0.022 2 398 44 44 ARG HD2 H 3.272 0.002 2 399 44 44 ARG HD3 H 3.141 0.000 2 400 44 44 ARG HG2 H 1.725 0.000 2 401 44 44 ARG HG3 H 1.589 0.000 2 402 44 44 ARG C C 176.393 0.000 1 403 44 44 ARG CA C 55.672 0.019 1 404 44 44 ARG CB C 30.902 0.101 1 405 44 44 ARG CD C 43.219 0.014 1 406 44 44 ARG CG C 27.652 0.021 1 407 44 44 ARG N N 119.472 0.017 1 408 45 45 LEU H H 7.324 0.002 1 409 45 45 LEU HA H 3.760 0.008 1 410 45 45 LEU HB2 H 1.817 0.000 2 411 45 45 LEU HB3 H 1.493 0.000 2 412 45 45 LEU HD1 H 0.727 0.001 2 413 45 45 LEU HD2 H 0.803 0.000 2 414 45 45 LEU HG H 0.808 0.000 1 415 45 45 LEU C C 177.951 0.000 1 416 45 45 LEU CA C 59.207 0.108 1 417 45 45 LEU CB C 42.144 0.052 1 418 45 45 LEU CD1 C 25.349 0.014 2 419 45 45 LEU CD2 C 23.199 0.000 2 420 45 45 LEU CG C 26.354 0.000 1 421 45 45 LEU N N 120.468 0.026 1 422 46 46 SER H H 8.893 0.001 1 423 46 46 SER HA H 3.917 0.012 1 424 46 46 SER C C 175.373 0.000 1 425 46 46 SER CA C 61.859 0.104 1 426 46 46 SER CB C 62.818 0.069 1 427 46 46 SER N N 111.763 0.026 1 428 47 47 GLU H H 7.758 0.001 1 429 47 47 GLU HA H 4.193 0.007 1 430 47 47 GLU HB2 H 2.271 0.012 2 431 47 47 GLU HB3 H 2.211 0.005 2 432 47 47 GLU HG2 H 2.314 0.020 2 433 47 47 GLU HG3 H 2.317 0.021 2 434 47 47 GLU C C 178.046 0.000 1 435 47 47 GLU CA C 58.250 0.024 1 436 47 47 GLU CB C 30.503 0.012 1 437 47 47 GLU CG C 36.106 0.179 1 438 47 47 GLU N N 119.070 0.054 1 439 48 48 VAL H H 7.198 0.002 1 440 48 48 VAL HA H 4.785 0.000 1 441 48 48 VAL HB H 2.567 0.000 1 442 48 48 VAL HG1 H 0.965 0.002 2 443 48 48 VAL HG2 H 0.823 0.001 2 444 48 48 VAL C C 177.482 0.000 1 445 48 48 VAL CA C 61.220 0.039 1 446 48 48 VAL CB C 34.135 0.031 1 447 48 48 VAL CG1 C 21.187 0.129 2 448 48 48 VAL CG2 C 19.587 0.016 2 449 48 48 VAL N N 107.402 0.021 1 450 49 49 VAL H H 7.739 0.001 1 451 49 49 VAL HA H 3.797 0.003 1 452 49 49 VAL HB H 2.264 0.002 1 453 49 49 VAL HG1 H 0.843 0.002 2 454 49 49 VAL HG2 H 0.821 0.001 2 455 49 49 VAL C C 173.749 0.000 1 456 49 49 VAL CA C 65.390 0.133 1 457 49 49 VAL CB C 30.997 0.153 1 458 49 49 VAL CG1 C 22.461 0.051 2 459 49 49 VAL CG2 C 19.304 0.009 2 460 49 49 VAL N N 119.983 0.018 1 461 50 50 ASP H H 8.103 0.001 1 462 50 50 ASP HA H 4.361 0.003 1 463 50 50 ASP HB2 H 2.634 0.001 2 464 50 50 ASP HB3 H 2.546 0.001 2 465 50 50 ASP C C 177.054 0.000 1 466 50 50 ASP CA C 56.409 0.051 1 467 50 50 ASP CB C 40.712 0.077 1 468 50 50 ASP N N 115.980 0.034 1 469 51 51 ARG H H 7.822 0.001 1 470 51 51 ARG HA H 4.283 0.005 1 471 51 51 ARG HB2 H 1.470 0.008 2 472 51 51 ARG HB3 H 1.596 0.000 2 473 51 51 ARG HD2 H 3.091 0.000 2 474 51 51 ARG HD3 H 3.053 0.001 2 475 51 51 ARG HG2 H 1.290 0.000 2 476 51 51 ARG HG3 H 1.491 0.004 2 477 51 51 ARG C C 175.548 0.000 1 478 51 51 ARG CA C 55.957 0.114 1 479 51 51 ARG CB C 30.101 0.057 1 480 51 51 ARG CD C 43.778 0.033 1 481 51 51 ARG CG C 27.531 0.017 1 482 51 51 ARG N N 115.609 0.038 1 483 52 52 PHE H H 8.018 0.003 1 484 52 52 PHE HA H 4.471 0.002 1 485 52 52 PHE HD1 H 7.011 0.007 3 486 52 52 PHE HD2 H 7.011 0.007 3 487 52 52 PHE HE1 H 7.067 0.000 3 488 52 52 PHE HE2 H 7.067 0.000 3 489 52 52 PHE HZ H 7.137 0.000 1 490 52 52 PHE C C 173.172 0.000 1 491 52 52 PHE CA C 58.652 0.041 1 492 52 52 PHE CB C 42.096 0.122 1 493 52 52 PHE N N 118.376 0.049 1 494 53 53 ASP H H 9.230 0.004 1 495 53 53 ASP HA H 4.935 0.000 1 496 53 53 ASP HB2 H 2.536 0.011 2 497 53 53 ASP HB3 H 2.877 0.002 2 498 53 53 ASP C C 176.009 0.000 1 499 53 53 ASP CA C 56.162 0.019 1 500 53 53 ASP CB C 44.823 0.105 1 501 53 53 ASP N N 116.163 0.034 1 502 54 54 VAL H H 7.566 0.001 1 503 54 54 VAL HA H 4.430 0.006 1 504 54 54 VAL HB H 1.996 0.009 1 505 54 54 VAL HG1 H 1.032 0.006 2 506 54 54 VAL HG2 H 0.907 0.003 2 507 54 54 VAL C C 172.295 0.000 1 508 54 54 VAL CA C 60.797 0.049 1 509 54 54 VAL CB C 36.359 0.044 1 510 54 54 VAL CG1 C 21.750 0.006 2 511 54 54 VAL CG2 C 21.328 0.104 2 512 54 54 VAL N N 113.563 0.024 1 513 55 55 VAL H H 8.511 0.002 1 514 55 55 VAL HA H 4.853 0.000 1 515 55 55 VAL HB H 1.961 0.000 1 516 55 55 VAL HG1 H 0.741 0.007 2 517 55 55 VAL HG2 H 0.681 0.000 2 518 55 55 VAL C C 173.452 0.000 1 519 55 55 VAL CA C 60.765 0.005 1 520 55 55 VAL CB C 33.826 0.179 1 521 55 55 VAL CG1 C 21.810 0.040 2 522 55 55 VAL CG2 C 22.163 0.039 2 523 55 55 VAL N N 126.613 0.028 1 524 56 56 LEU H H 9.402 0.004 1 525 56 56 LEU HA H 5.351 0.004 1 526 56 56 LEU HB2 H 1.763 0.001 2 527 56 56 LEU HB3 H 1.052 0.005 2 528 56 56 LEU HD1 H 0.707 0.001 2 529 56 56 LEU HD2 H 0.667 0.001 2 530 56 56 LEU HG H 1.440 0.002 1 531 56 56 LEU C C 175.357 0.000 1 532 56 56 LEU CA C 51.752 0.103 1 533 56 56 LEU CB C 44.558 0.052 1 534 56 56 LEU CD1 C 26.616 0.040 2 535 56 56 LEU CD2 C 23.439 0.024 2 536 56 56 LEU CG C 26.860 0.028 1 537 56 56 LEU N N 124.944 0.029 1 538 57 57 LEU H H 8.964 0.009 1 539 57 57 LEU HA H 4.698 0.000 1 540 57 57 LEU HB2 H 1.319 0.001 2 541 57 57 LEU HB3 H 1.466 0.000 2 542 57 57 LEU HD1 H 0.648 0.000 2 543 57 57 LEU HD2 H 0.609 0.000 2 544 57 57 LEU HG H 1.510 0.003 1 545 57 57 LEU C C 175.758 0.000 1 546 57 57 LEU CA C 52.841 0.039 1 547 57 57 LEU CB C 43.094 0.065 1 548 57 57 LEU CD1 C 24.961 0.000 2 549 57 57 LEU CD2 C 23.525 0.103 2 550 57 57 LEU CG C 26.294 0.159 1 551 57 57 LEU N N 120.677 0.024 1 552 58 58 ALA H H 8.096 0.001 1 553 58 58 ALA HA H 3.950 0.011 1 554 58 58 ALA HB H 1.182 0.009 1 555 58 58 ALA CA C 50.794 0.005 1 556 58 58 ALA CB C 17.736 0.044 1 557 58 58 ALA N N 124.314 0.035 1 558 59 59 PRO HA H 4.022 0.000 1 559 59 59 PRO HB2 H 1.792 0.000 2 560 59 59 PRO HB3 H 2.348 0.000 2 561 59 59 PRO HD2 H 3.012 0.000 2 562 59 59 PRO HD3 H 2.437 0.000 2 563 59 59 PRO C C 178.892 0.000 1 564 59 59 PRO CA C 65.426 0.066 1 565 59 59 PRO CB C 31.069 0.033 1 566 59 59 PRO CD C 49.262 0.009 1 567 60 60 GLN H H 8.809 0.003 1 568 60 60 GLN HA H 4.221 0.000 1 569 60 60 GLN HB3 H 2.079 0.000 2 570 60 60 GLN HE21 H 7.683 0.000 2 571 60 60 GLN HE22 H 6.669 0.000 2 572 60 60 GLN HG3 H 2.415 0.000 2 573 60 60 GLN C C 177.013 0.000 1 574 60 60 GLN CA C 57.645 0.032 1 575 60 60 GLN CB C 27.655 0.062 1 576 60 60 GLN CG C 33.920 0.000 1 577 60 60 GLN N N 115.445 0.023 1 578 60 60 GLN NE2 N 111.825 0.002 1 579 61 61 SER H H 7.987 0.001 1 580 61 61 SER HB2 H 3.998 0.000 2 581 61 61 SER HB3 H 3.667 0.000 2 582 61 61 SER CA C 59.211 0.000 1 583 61 61 SER CB C 64.342 0.091 1 584 61 61 SER N N 115.728 0.030 1 585 62 62 ARG HD2 H 3.021 0.000 2 586 62 62 ARG HD3 H 2.955 0.000 2 587 62 62 ARG C C 177.003 0.000 1 588 62 62 ARG CA C 58.470 0.000 1 589 62 62 ARG CB C 29.793 0.000 1 590 62 62 ARG CD C 43.279 0.005 1 591 63 63 PHE H H 7.961 0.002 1 592 63 63 PHE HA H 4.493 0.006 1 593 63 63 PHE HB2 H 3.247 0.001 2 594 63 63 PHE HB3 H 2.920 0.003 2 595 63 63 PHE HD1 H 7.267 0.001 3 596 63 63 PHE HD2 H 7.267 0.001 3 597 63 63 PHE HE1 H 7.349 0.000 3 598 63 63 PHE HE2 H 7.349 0.000 3 599 63 63 PHE C C 175.847 0.000 1 600 63 63 PHE CA C 58.805 0.046 1 601 63 63 PHE CB C 38.120 0.130 1 602 63 63 PHE N N 118.612 0.034 1 603 64 64 ASN H H 7.972 0.002 1 604 64 64 ASN HA H 4.957 0.000 1 605 64 64 ASN HB2 H 2.922 0.002 2 606 64 64 ASN HB3 H 2.666 0.003 2 607 64 64 ASN HD21 H 8.256 0.000 2 608 64 64 ASN HD22 H 6.935 0.000 2 609 64 64 ASN CA C 52.404 0.000 1 610 64 64 ASN CB C 38.638 0.016 1 611 64 64 ASN N N 117.980 0.012 1 612 64 64 ASN ND2 N 114.376 0.001 1 613 65 65 LYS HA H 3.559 0.001 1 614 65 65 LYS HG2 H 1.320 0.000 2 615 65 65 LYS HG3 H 1.141 0.000 2 616 65 65 LYS C C 176.576 0.000 1 617 65 65 LYS CA C 61.356 0.068 1 618 65 65 LYS CB C 32.896 0.000 1 619 65 65 LYS CG C 25.092 0.004 1 620 66 66 LYS H H 8.367 0.002 1 621 66 66 LYS HA H 4.133 0.000 1 622 66 66 LYS HB3 H 1.840 0.000 2 623 66 66 LYS C C 179.100 0.000 1 624 66 66 LYS CA C 59.623 0.016 1 625 66 66 LYS CB C 31.801 0.034 1 626 66 66 LYS N N 117.230 0.032 1 627 67 67 ARG H H 7.753 0.001 1 628 67 67 ARG HA H 4.181 0.000 1 629 67 67 ARG HB2 H 1.868 0.011 2 630 67 67 ARG HB3 H 1.665 0.000 2 631 67 67 ARG HD2 H 3.274 0.003 2 632 67 67 ARG HD3 H 3.169 0.001 2 633 67 67 ARG HG3 H 1.645 0.000 2 634 67 67 ARG C C 179.436 0.000 1 635 67 67 ARG CA C 58.538 0.012 1 636 67 67 ARG CB C 29.893 0.056 1 637 67 67 ARG CD C 43.171 0.039 1 638 67 67 ARG CG C 27.184 0.000 1 639 67 67 ARG N N 118.546 0.013 1 640 68 68 LEU H H 7.992 0.002 1 641 68 68 LEU HA H 4.121 0.004 1 642 68 68 LEU HB2 H 1.319 0.003 2 643 68 68 LEU HB3 H 1.729 0.002 2 644 68 68 LEU HD1 H 0.778 0.003 2 645 68 68 LEU HD2 H 0.804 0.000 2 646 68 68 LEU C C 179.431 0.000 1 647 68 68 LEU CA C 57.783 0.186 1 648 68 68 LEU CB C 41.090 0.141 1 649 68 68 LEU CD1 C 26.325 0.051 2 650 68 68 LEU CD2 C 22.921 0.009 2 651 68 68 LEU N N 119.749 0.027 1 652 69 69 GLU H H 8.680 0.001 1 653 69 69 GLU HA H 4.634 0.002 1 654 69 69 GLU HB2 H 2.222 0.003 2 655 69 69 GLU HB3 H 1.953 0.001 2 656 69 69 GLU HG2 H 2.493 0.000 2 657 69 69 GLU HG3 H 2.184 0.000 2 658 69 69 GLU C C 178.460 0.000 1 659 69 69 GLU CA C 57.967 0.024 1 660 69 69 GLU CB C 29.991 0.095 1 661 69 69 GLU CG C 38.033 0.027 1 662 69 69 GLU N N 120.475 0.020 1 663 70 70 GLU H H 7.500 0.001 1 664 70 70 GLU HA H 4.059 0.005 1 665 70 70 GLU HB2 H 2.204 0.001 2 666 70 70 GLU HB3 H 2.103 0.006 2 667 70 70 GLU HG2 H 2.621 0.000 2 668 70 70 GLU HG3 H 2.313 0.001 2 669 70 70 GLU C C 178.443 0.000 1 670 70 70 GLU CA C 59.056 0.099 1 671 70 70 GLU CB C 29.649 0.073 1 672 70 70 GLU CG C 36.595 0.032 1 673 70 70 GLU N N 117.007 0.053 1 674 71 71 ILE H H 7.671 0.002 1 675 71 71 ILE HA H 4.002 0.007 1 676 71 71 ILE HB H 2.168 0.005 1 677 71 71 ILE HD1 H 0.908 0.000 1 678 71 71 ILE HG12 H 1.159 0.002 2 679 71 71 ILE HG13 H 1.701 0.005 2 680 71 71 ILE HG2 H 0.798 0.000 1 681 71 71 ILE C C 177.901 0.000 1 682 71 71 ILE CA C 62.913 0.047 1 683 71 71 ILE CB C 38.744 0.028 1 684 71 71 ILE CD1 C 13.906 0.000 1 685 71 71 ILE CG1 C 28.217 0.119 1 686 71 71 ILE CG2 C 17.636 0.000 1 687 71 71 ILE N N 115.973 0.039 1 688 72 72 THR H H 7.921 0.001 1 689 72 72 THR HA H 3.875 0.006 1 690 72 72 THR HB H 4.761 0.000 1 691 72 72 THR HG2 H 0.992 0.001 1 692 72 72 THR C C 177.198 0.000 1 693 72 72 THR CA C 65.020 0.199 1 694 72 72 THR CB C 67.260 0.046 1 695 72 72 THR CG2 C 22.159 0.024 1 696 72 72 THR N N 109.628 0.022 1 697 73 73 LYS H H 8.876 0.002 1 698 73 73 LYS HA H 4.296 0.003 1 699 73 73 LYS HB2 H 2.042 0.000 2 700 73 73 LYS HB3 H 1.948 0.000 2 701 73 73 LYS CA C 61.713 0.001 1 702 73 73 LYS CB C 29.883 0.031 1 703 73 73 LYS N N 125.770 0.023 1 704 74 74 PRO HA H 4.425 0.000 1 705 74 74 PRO HB2 H 1.788 0.000 2 706 74 74 PRO HB3 H 2.420 0.000 2 707 74 74 PRO HD2 H 3.484 0.000 2 708 74 74 PRO HD3 H 3.684 0.000 2 709 74 74 PRO C C 177.529 0.000 1 710 74 74 PRO CA C 65.475 0.094 1 711 74 74 PRO CB C 31.353 0.029 1 712 74 74 PRO CD C 50.965 0.006 1 713 75 75 LYS H H 7.023 0.001 1 714 75 75 LYS HA H 4.407 0.006 1 715 75 75 LYS HB2 H 2.152 0.000 2 716 75 75 LYS HB3 H 1.742 0.000 2 717 75 75 LYS HD3 H 1.541 0.000 2 718 75 75 LYS HG2 H 1.534 0.000 2 719 75 75 LYS HG3 H 1.492 0.000 2 720 75 75 LYS C C 176.843 0.000 1 721 75 75 LYS CA C 55.461 0.096 1 722 75 75 LYS CB C 34.298 0.024 1 723 75 75 LYS CD C 29.401 0.000 1 724 75 75 LYS CG C 25.714 0.003 1 725 75 75 LYS N N 113.515 0.025 1 726 76 76 GLY H H 8.246 0.002 1 727 76 76 GLY HA2 H 3.872 0.002 2 728 76 76 GLY HA3 H 4.017 0.004 2 729 76 76 GLY C C 174.369 0.000 1 730 76 76 GLY CA C 46.328 0.060 1 731 76 76 GLY N N 109.435 0.047 1 732 77 77 ILE H H 7.226 0.002 1 733 77 77 ILE HA H 4.457 0.000 1 734 77 77 ILE HB H 1.434 0.008 1 735 77 77 ILE HD1 H 0.900 0.003 1 736 77 77 ILE HG12 H 1.501 0.001 2 737 77 77 ILE HG13 H 1.062 0.001 2 738 77 77 ILE HG2 H 0.761 0.005 1 739 77 77 ILE CA C 58.527 0.000 1 740 77 77 ILE CB C 41.141 0.068 1 741 77 77 ILE CD1 C 15.726 0.095 1 742 77 77 ILE CG1 C 27.598 0.152 1 743 77 77 ILE CG2 C 16.245 0.000 1 744 77 77 ILE N N 122.001 0.034 1 745 78 78 PRO HA H 4.420 0.005 1 746 78 78 PRO HB2 H 1.863 0.003 2 747 78 78 PRO HB3 H 2.383 0.005 2 748 78 78 PRO HD2 H 4.069 0.000 2 749 78 78 PRO HD3 H 4.550 0.009 2 750 78 78 PRO HG2 H 2.078 0.002 2 751 78 78 PRO HG3 H 1.973 0.001 2 752 78 78 PRO C C 174.394 0.000 1 753 78 78 PRO CA C 63.044 0.068 1 754 78 78 PRO CB C 33.400 0.194 1 755 78 78 PRO CD C 50.875 0.190 1 756 78 78 PRO CG C 28.167 0.042 1 757 79 79 ILE H H 8.049 0.003 1 758 79 79 ILE HA H 5.438 0.005 1 759 79 79 ILE HB H 1.557 0.001 1 760 79 79 ILE HD1 H 0.767 0.006 1 761 79 79 ILE HG12 H 1.630 0.002 2 762 79 79 ILE HG13 H 0.668 0.003 2 763 79 79 ILE HG2 H 0.740 0.004 1 764 79 79 ILE C C 175.617 0.000 1 765 79 79 ILE CA C 58.973 0.066 1 766 79 79 ILE CB C 40.929 0.072 1 767 79 79 ILE CD1 C 15.465 0.076 1 768 79 79 ILE CG1 C 27.599 0.118 1 769 79 79 ILE CG2 C 17.534 0.172 1 770 79 79 ILE N N 118.022 0.027 1 771 80 80 GLU H H 8.629 0.003 1 772 80 80 GLU HA H 4.805 0.000 1 773 80 80 GLU HB2 H 1.932 0.003 2 774 80 80 GLU HB3 H 1.411 0.002 2 775 80 80 GLU HG3 H 2.122 0.005 2 776 80 80 GLU C C 174.631 0.000 1 777 80 80 GLU CA C 53.506 0.003 1 778 80 80 GLU CB C 34.283 0.048 1 779 80 80 GLU CG C 35.191 0.077 1 780 80 80 GLU N N 124.644 0.047 1 781 81 81 ILE H H 8.963 0.003 1 782 81 81 ILE HA H 4.310 0.007 1 783 81 81 ILE HB H 1.632 0.009 1 784 81 81 ILE HD1 H 0.829 0.001 1 785 81 81 ILE HG12 H 1.481 0.002 2 786 81 81 ILE HG13 H 0.835 0.001 2 787 81 81 ILE HG2 H 0.734 0.007 1 788 81 81 ILE C C 175.400 0.000 1 789 81 81 ILE CA C 60.335 0.061 1 790 81 81 ILE CB C 39.574 0.050 1 791 81 81 ILE CD1 C 14.220 0.046 1 792 81 81 ILE CG1 C 28.359 0.087 1 793 81 81 ILE CG2 C 17.844 0.190 1 794 81 81 ILE N N 121.939 0.030 1 795 82 82 ILE H H 8.539 0.001 1 796 82 82 ILE HA H 3.833 0.009 1 797 82 82 ILE HB H 1.530 0.003 1 798 82 82 ILE HD1 H 0.768 0.000 1 799 82 82 ILE HG12 H 0.770 0.001 2 800 82 82 ILE HG13 H 1.659 0.000 2 801 82 82 ILE HG2 H 1.228 0.000 1 802 82 82 ILE C C 174.967 0.000 1 803 82 82 ILE CA C 61.779 0.056 1 804 82 82 ILE CB C 39.462 0.029 1 805 82 82 ILE CD1 C 14.917 0.000 1 806 82 82 ILE CG1 C 28.558 0.027 1 807 82 82 ILE CG2 C 18.674 0.007 1 808 82 82 ILE N N 127.904 0.031 1 809 83 83 ASN H H 8.906 0.002 1 810 83 83 ASN HA H 4.567 0.011 1 811 83 83 ASN HB2 H 2.863 0.002 2 812 83 83 ASN HB3 H 3.071 0.003 2 813 83 83 ASN HD21 H 7.784 0.000 2 814 83 83 ASN HD22 H 7.169 0.000 2 815 83 83 ASN C C 176.137 0.000 1 816 83 83 ASN CA C 53.924 0.040 1 817 83 83 ASN CB C 39.560 0.072 1 818 83 83 ASN N N 125.728 0.029 1 819 83 83 ASN ND2 N 115.100 0.005 1 820 84 84 THR H H 8.573 0.002 1 821 84 84 THR HA H 3.834 0.001 1 822 84 84 THR HB H 4.175 0.002 1 823 84 84 THR HG2 H 1.302 0.000 1 824 84 84 THR C C 176.958 0.000 1 825 84 84 THR CA C 66.770 0.034 1 826 84 84 THR CB C 68.816 0.118 1 827 84 84 THR CG2 C 21.862 0.000 1 828 84 84 THR N N 116.840 0.036 1 829 85 85 ILE H H 8.208 0.002 1 830 85 85 ILE HA H 4.029 0.006 1 831 85 85 ILE HB H 1.962 0.008 1 832 85 85 ILE HD1 H 0.857 0.000 1 833 85 85 ILE HG12 H 1.254 0.000 2 834 85 85 ILE HG13 H 1.564 0.001 2 835 85 85 ILE HG2 H 0.905 0.000 1 836 85 85 ILE C C 178.741 0.000 1 837 85 85 ILE CA C 63.797 0.072 1 838 85 85 ILE CB C 37.238 0.115 1 839 85 85 ILE CD1 C 12.104 0.000 1 840 85 85 ILE CG1 C 28.801 0.164 1 841 85 85 ILE CG2 C 17.339 0.000 1 842 85 85 ILE N N 123.745 0.038 1 843 86 86 ASP H H 8.110 0.002 1 844 86 86 ASP HA H 4.251 0.010 1 845 86 86 ASP HB2 H 2.529 0.008 2 846 86 86 ASP HB3 H 2.346 0.001 2 847 86 86 ASP C C 177.286 0.000 1 848 86 86 ASP CA C 57.418 0.085 1 849 86 86 ASP CB C 40.248 0.144 1 850 86 86 ASP N N 124.066 0.019 1 851 87 87 TYR H H 8.279 0.001 1 852 87 87 TYR HA H 3.912 0.011 1 853 87 87 TYR HB2 H 2.970 0.011 2 854 87 87 TYR HB3 H 2.858 0.003 2 855 87 87 TYR HD1 H 6.965 0.000 3 856 87 87 TYR HD2 H 6.965 0.000 3 857 87 87 TYR HE1 H 6.738 0.000 3 858 87 87 TYR HE2 H 6.738 0.000 3 859 87 87 TYR C C 178.812 0.000 1 860 87 87 TYR CA C 62.260 0.127 1 861 87 87 TYR CB C 39.374 0.035 1 862 87 87 TYR N N 117.796 0.014 1 863 88 88 GLY H H 8.545 0.001 1 864 88 88 GLY HA2 H 3.871 0.001 2 865 88 88 GLY HA3 H 4.124 0.000 2 866 88 88 GLY C C 175.983 0.000 1 867 88 88 GLY CA C 46.968 0.048 1 868 88 88 GLY N N 106.852 0.011 1 869 89 89 THR H H 7.917 0.001 1 870 89 89 THR HA H 4.337 0.006 1 871 89 89 THR HB H 4.414 0.004 1 872 89 89 THR HG2 H 1.313 0.002 1 873 89 89 THR C C 174.239 0.000 1 874 89 89 THR CA C 61.799 0.123 1 875 89 89 THR CB C 69.911 0.061 1 876 89 89 THR CG2 C 21.615 0.069 1 877 89 89 THR N N 108.243 0.023 1 878 90 90 MET H H 7.637 0.001 1 879 90 90 MET HA H 3.521 0.008 1 880 90 90 MET HB3 H 1.598 0.000 2 881 90 90 MET HE H 1.987 0.000 1 882 90 90 MET HG2 H 2.375 0.000 2 883 90 90 MET HG3 H 2.263 0.000 2 884 90 90 MET C C 174.496 0.000 1 885 90 90 MET CA C 56.099 0.040 1 886 90 90 MET CB C 30.830 0.040 1 887 90 90 MET CE C 17.442 0.024 1 888 90 90 MET CG C 32.123 0.008 1 889 90 90 MET N N 119.863 0.018 1 890 91 91 ASN H H 8.234 0.002 1 891 91 91 ASN HA H 4.509 0.011 1 892 91 91 ASN HB2 H 2.681 0.001 2 893 91 91 ASN HB3 H 2.888 0.008 2 894 91 91 ASN HD21 H 7.954 0.000 2 895 91 91 ASN HD22 H 7.089 0.000 2 896 91 91 ASN C C 174.787 0.000 1 897 91 91 ASN CA C 52.510 0.108 1 898 91 91 ASN CB C 36.945 0.135 1 899 91 91 ASN N N 116.897 0.045 1 900 91 91 ASN ND2 N 114.033 0.001 1 901 92 92 GLY H H 8.260 0.001 1 902 92 92 GLY HA2 H 3.410 0.001 2 903 92 92 GLY HA3 H 3.299 0.005 2 904 92 92 GLY C C 173.268 0.000 1 905 92 92 GLY CA C 47.583 0.059 1 906 92 92 GLY N N 112.823 0.045 1 907 93 93 GLU H H 7.859 0.001 1 908 93 93 GLU HA H 2.864 0.002 1 909 93 93 GLU HB2 H 1.596 0.001 2 910 93 93 GLU HB3 H 1.268 0.000 2 911 93 93 GLU HG2 H 1.743 0.001 2 912 93 93 GLU HG3 H 1.571 0.002 2 913 93 93 GLU C C 178.028 0.000 1 914 93 93 GLU CA C 58.942 0.077 1 915 93 93 GLU CB C 29.038 0.098 1 916 93 93 GLU CG C 35.182 0.023 1 917 93 93 GLU N N 120.694 0.023 1 918 94 94 LYS H H 7.182 0.001 1 919 94 94 LYS HA H 3.861 0.011 1 920 94 94 LYS HB2 H 1.711 0.000 2 921 94 94 LYS HB3 H 1.380 0.000 2 922 94 94 LYS HE3 H 2.928 0.000 2 923 94 94 LYS HG2 H 1.239 0.000 2 924 94 94 LYS HG3 H 1.445 0.000 2 925 94 94 LYS C C 180.100 0.000 1 926 94 94 LYS CA C 58.147 0.031 1 927 94 94 LYS CB C 32.144 0.037 1 928 94 94 LYS CE C 41.527 0.000 1 929 94 94 LYS CG C 25.231 0.026 1 930 94 94 LYS N N 116.780 0.042 1 931 95 95 VAL H H 8.014 0.003 1 932 95 95 VAL HA H 3.573 0.006 1 933 95 95 VAL HB H 1.822 0.005 1 934 95 95 VAL HG1 H 0.932 0.000 2 935 95 95 VAL HG2 H 0.800 0.000 2 936 95 95 VAL C C 176.852 0.000 1 937 95 95 VAL CA C 67.050 0.061 1 938 95 95 VAL CB C 31.479 0.100 1 939 95 95 VAL CG1 C 23.427 0.000 2 940 95 95 VAL CG2 C 23.280 0.000 2 941 95 95 VAL N N 119.660 0.033 1 942 96 96 LEU H H 8.240 0.004 1 943 96 96 LEU HA H 4.022 0.008 1 944 96 96 LEU HB2 H 2.012 0.000 2 945 96 96 LEU HB3 H 1.606 0.000 2 946 96 96 LEU HD1 H 0.790 0.004 1 947 96 96 LEU HD2 H 0.979 0.001 1 948 96 96 LEU HG H 1.721 0.000 1 949 96 96 LEU C C 178.738 0.000 1 950 96 96 LEU CA C 58.041 0.200 1 951 96 96 LEU CB C 40.591 0.035 1 952 96 96 LEU CD1 C 23.163 0.015 2 953 96 96 LEU CD2 C 26.531 0.009 2 954 96 96 LEU CG C 29.148 0.000 1 955 96 96 LEU N N 119.022 0.020 1 956 97 97 GLN H H 8.079 0.001 1 957 97 97 GLN HA H 3.861 0.010 1 958 97 97 GLN HB2 H 2.174 0.001 2 959 97 97 GLN HB3 H 2.009 0.001 2 960 97 97 GLN HE21 H 6.943 0.000 2 961 97 97 GLN HE22 H 7.317 0.000 2 962 97 97 GLN HG2 H 2.497 0.002 2 963 97 97 GLN HG3 H 2.435 0.003 2 964 97 97 GLN C C 177.706 0.000 1 965 97 97 GLN CA C 58.730 0.136 1 966 97 97 GLN CB C 27.998 0.062 1 967 97 97 GLN CG C 33.795 0.059 1 968 97 97 GLN N N 116.882 0.041 1 969 97 97 GLN NE2 N 112.072 0.004 1 970 98 98 LEU H H 7.653 0.001 1 971 98 98 LEU HA H 4.133 0.003 1 972 98 98 LEU HB2 H 2.104 0.001 2 973 98 98 LEU HB3 H 1.706 0.001 2 974 98 98 LEU HD1 H 0.881 0.001 2 975 98 98 LEU HD2 H 0.972 0.002 2 976 98 98 LEU C C 178.897 0.000 1 977 98 98 LEU CA C 58.121 0.076 1 978 98 98 LEU CB C 42.160 0.050 1 979 98 98 LEU CD1 C 26.434 0.006 2 980 98 98 LEU CD2 C 23.633 0.120 2 981 98 98 LEU N N 120.358 0.014 1 982 99 99 ALA H H 7.598 0.002 1 983 99 99 ALA HA H 3.968 0.004 1 984 99 99 ALA HB H 1.522 0.012 1 985 99 99 ALA C C 178.323 0.000 1 986 99 99 ALA CA C 55.164 0.104 1 987 99 99 ALA CB C 18.603 0.052 1 988 99 99 ALA N N 119.972 0.033 1 989 100 100 ILE H H 8.591 0.002 1 990 100 100 ILE HA H 3.543 0.007 1 991 100 100 ILE HB H 1.830 0.006 1 992 100 100 ILE HD1 H 0.812 0.002 1 993 100 100 ILE HG12 H 1.715 0.000 2 994 100 100 ILE HG13 H 0.974 0.000 2 995 100 100 ILE HG2 H 0.939 0.001 1 996 100 100 ILE C C 178.255 0.000 1 997 100 100 ILE CA C 65.784 0.049 1 998 100 100 ILE CB C 38.413 0.091 1 999 100 100 ILE CD1 C 13.896 0.011 1 1000 100 100 ILE CG1 C 29.453 0.015 1 1001 100 100 ILE CG2 C 17.214 0.127 1 1002 100 100 ILE N N 118.382 0.041 1 1003 101 101 ASN H H 8.605 0.001 1 1004 101 101 ASN HA H 4.442 0.004 1 1005 101 101 ASN HB2 H 2.932 0.002 2 1006 101 101 ASN HB3 H 2.893 0.001 2 1007 101 101 ASN HD21 H 7.727 0.000 2 1008 101 101 ASN HD22 H 7.045 0.000 2 1009 101 101 ASN C C 177.676 0.000 1 1010 101 101 ASN CA C 56.119 0.114 1 1011 101 101 ASN CB C 37.861 0.046 1 1012 101 101 ASN N N 118.442 0.032 1 1013 101 101 ASN ND2 N 112.359 0.002 1 1014 102 102 ALA H H 8.033 0.002 1 1015 102 102 ALA HA H 4.203 0.007 1 1016 102 102 ALA HB H 1.475 0.009 1 1017 102 102 ALA C C 179.932 0.000 1 1018 102 102 ALA CA C 54.638 0.075 1 1019 102 102 ALA CB C 18.279 0.097 1 1020 102 102 ALA N N 121.975 0.026 1 1021 103 103 PHE H H 8.511 0.002 1 1022 103 103 PHE HA H 4.044 0.003 1 1023 103 103 PHE HB2 H 3.258 0.002 2 1024 103 103 PHE HB3 H 3.083 0.001 2 1025 103 103 PHE HD1 H 7.175 0.000 3 1026 103 103 PHE HD2 H 7.175 0.000 3 1027 103 103 PHE HE1 H 7.431 0.002 3 1028 103 103 PHE HE2 H 7.431 0.002 3 1029 103 103 PHE HZ H 7.359 0.000 1 1030 103 103 PHE C C 177.652 0.000 1 1031 103 103 PHE CA C 61.293 0.151 1 1032 103 103 PHE CB C 40.061 0.096 1 1033 103 103 PHE N N 118.785 0.020 1 1034 104 104 ASN H H 8.626 0.001 1 1035 104 104 ASN HA H 4.468 0.009 1 1036 104 104 ASN HB2 H 2.905 0.000 2 1037 104 104 ASN HB3 H 2.845 0.006 2 1038 104 104 ASN HD21 H 6.962 0.000 2 1039 104 104 ASN HD22 H 7.708 0.000 2 1040 104 104 ASN C C 176.408 0.000 1 1041 104 104 ASN CA C 54.811 0.145 1 1042 104 104 ASN CB C 38.222 0.120 1 1043 104 104 ASN N N 117.321 0.035 1 1044 104 104 ASN ND2 N 111.926 0.029 1 1045 105 105 ASN H H 7.845 0.001 1 1046 105 105 ASN HA H 4.805 0.000 1 1047 105 105 ASN HB2 H 2.769 0.005 2 1048 105 105 ASN HB3 H 2.955 0.008 2 1049 105 105 ASN HD21 H 7.656 0.000 2 1050 105 105 ASN HD22 H 6.927 0.000 2 1051 105 105 ASN C C 175.483 0.000 1 1052 105 105 ASN CA C 53.462 0.023 1 1053 105 105 ASN CB C 38.830 0.055 1 1054 105 105 ASN N N 117.450 0.035 1 1055 105 105 ASN ND2 N 112.709 0.002 1 1056 106 106 LYS H H 7.543 0.001 1 1057 106 106 LYS HA H 4.230 0.003 1 1058 106 106 LYS HB2 H 1.873 0.000 2 1059 106 106 LYS HB3 H 1.851 0.000 2 1060 106 106 LYS HG2 H 1.506 0.000 2 1061 106 106 LYS HG3 H 1.418 0.000 2 1062 106 106 LYS C C 176.567 0.000 1 1063 106 106 LYS CA C 57.479 0.038 1 1064 106 106 LYS CB C 32.411 0.016 1 1065 106 106 LYS CG C 24.082 0.015 1 1066 106 106 LYS N N 120.386 0.007 1 1067 107 107 SER H H 8.318 0.002 1 1068 107 107 SER HA H 4.498 0.013 1 1069 107 107 SER HB3 H 3.889 0.002 2 1070 107 107 SER C C 174.545 0.000 1 1071 107 107 SER CA C 58.414 0.122 1 1072 107 107 SER CB C 63.757 0.078 1 1073 107 107 SER N N 116.190 0.035 1 1074 108 108 SER H H 8.306 0.003 1 1075 108 108 SER HA H 4.543 0.000 1 1076 108 108 SER HB3 H 3.904 0.009 2 1077 108 108 SER C C 173.643 0.000 1 1078 108 108 SER CA C 58.432 0.013 1 1079 108 108 SER CB C 63.971 0.036 1 1080 108 108 SER N N 118.369 0.039 1 1081 109 109 VAL H H 7.729 0.003 1 1082 109 109 VAL HA H 4.027 0.009 1 1083 109 109 VAL HB H 2.084 0.010 1 1084 109 109 VAL HG2 H 0.910 0.000 2 1085 109 109 VAL CA C 63.729 0.214 1 1086 109 109 VAL CB C 33.054 0.115 1 1087 109 109 VAL N N 125.355 0.022 1 stop_ save_