data_25417 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR resonance assignments of CadC 1-159 from E.coli ; _BMRB_accession_number 25417 _BMRB_flat_file_name bmr25417.str _Entry_type original _Submission_date 2015-01-07 _Accession_date 2015-01-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR resonance assignments of CadC 1-159 from E.coli' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schlundt Andreas . . 2 Sattler Michael . . 3 Heydenreich Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 617 "13C chemical shifts" 482 "15N chemical shifts" 156 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-18 update BMRB 'update entry citation' 2015-05-18 original author 'original release' stop_ _Original_release_date 2015-05-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and functional analysis of the signal transducing linker in the pH-responsive one component system CadC of Escherichia coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25979249 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schlundt Andreas . . 2 Heydenreich Thomas . . 3 Buchner Sophie . . 4 Janowski Robert . . 5 Niessing Dierk . . 6 Sattler Michael . . 7 Jung Kirsten . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 427 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2548 _Page_last 2561 _Year 2015 _Details . loop_ _Keyword CadC 'DNA binding' 'cytoplasmic domain' 'pH sensor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CadC1-159 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CadC1-159 $CadC stop_ _System_molecular_weight 18160.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Cytoplasmic part of the membrane protein CadC from E.coli.' save_ ######################## # Monomeric polymers # ######################## save_CadC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CadC _Molecular_mass 18160.6 _Mol_thiol_state 'not present' loop_ _Biological_function ; Required for Pcad induction, a promoter upstream of cadBA that is responsible for the pH-regulated expression of CadA and CadB. Probably acts as an activating transcription factor. ; stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; GAMAQQPVVRVGEWLVTPSI NQISRNGRQLTLEPRLIDLL VFFAQHSGEVLSRDELIDNV WKRSIVTNHVVTQSISELRK SLKDNDEDSPVYIATVPKRG YKLMVPVIWYSEEEGEEIML SSPPPIPEAVPATDSPSHSL NIQNTATPPEQSPVKSKRFT TF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 ALA 3 0 MET 4 1 ALA 5 2 GLN 6 3 GLN 7 4 PRO 8 5 VAL 9 6 VAL 10 7 ARG 11 8 VAL 12 9 GLY 13 10 GLU 14 11 TRP 15 12 LEU 16 13 VAL 17 14 THR 18 15 PRO 19 16 SER 20 17 ILE 21 18 ASN 22 19 GLN 23 20 ILE 24 21 SER 25 22 ARG 26 23 ASN 27 24 GLY 28 25 ARG 29 26 GLN 30 27 LEU 31 28 THR 32 29 LEU 33 30 GLU 34 31 PRO 35 32 ARG 36 33 LEU 37 34 ILE 38 35 ASP 39 36 LEU 40 37 LEU 41 38 VAL 42 39 PHE 43 40 PHE 44 41 ALA 45 42 GLN 46 43 HIS 47 44 SER 48 45 GLY 49 46 GLU 50 47 VAL 51 48 LEU 52 49 SER 53 50 ARG 54 51 ASP 55 52 GLU 56 53 LEU 57 54 ILE 58 55 ASP 59 56 ASN 60 57 VAL 61 58 TRP 62 59 LYS 63 60 ARG 64 61 SER 65 62 ILE 66 63 VAL 67 64 THR 68 65 ASN 69 66 HIS 70 67 VAL 71 68 VAL 72 69 THR 73 70 GLN 74 71 SER 75 72 ILE 76 73 SER 77 74 GLU 78 75 LEU 79 76 ARG 80 77 LYS 81 78 SER 82 79 LEU 83 80 LYS 84 81 ASP 85 82 ASN 86 83 ASP 87 84 GLU 88 85 ASP 89 86 SER 90 87 PRO 91 88 VAL 92 89 TYR 93 90 ILE 94 91 ALA 95 92 THR 96 93 VAL 97 94 PRO 98 95 LYS 99 96 ARG 100 97 GLY 101 98 TYR 102 99 LYS 103 100 LEU 104 101 MET 105 102 VAL 106 103 PRO 107 104 VAL 108 105 ILE 109 106 TRP 110 107 TYR 111 108 SER 112 109 GLU 113 110 GLU 114 111 GLU 115 112 GLY 116 113 GLU 117 114 GLU 118 115 ILE 119 116 MET 120 117 LEU 121 118 SER 122 119 SER 123 120 PRO 124 121 PRO 125 122 PRO 126 123 ILE 127 124 PRO 128 125 GLU 129 126 ALA 130 127 VAL 131 128 PRO 132 129 ALA 133 130 THR 134 131 ASP 135 132 SER 136 133 PRO 137 134 SER 138 135 HIS 139 136 SER 140 137 LEU 141 138 ASN 142 139 ILE 143 140 GLN 144 141 ASN 145 142 THR 146 143 ALA 147 144 THR 148 145 PRO 149 146 PRO 150 147 GLU 151 148 GLN 152 149 SER 153 150 PRO 154 151 VAL 155 152 LYS 156 153 SER 157 154 LYS 158 155 ARG 159 156 PHE 160 157 THR 161 158 THR 162 159 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P23890 CADC_ECOLI . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CadC 'E. coli' 562 Bacteria . Escherichia coli 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 $CadC 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pETTrx1a 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 $CadC 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' BisTris"natural 20 mM abundance" NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Saveframe_category software _Name CCPNMR_Analysis _Version 2.3 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_1 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D 1H-13C NOESY aliphatic' '3D 1H-15N NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CadC1-159 _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 0 3 MET H H 8.379 0.006 1 2 0 3 MET HA H 4.352 0.017 1 3 0 3 MET HB2 H 1.975 0.010 2 4 0 3 MET HB3 H 1.368 0.053 2 5 0 3 MET HE H 2.018 0.000 1 6 0 3 MET C C 176.368 0.000 1 7 0 3 MET CA C 55.334 0.048 1 8 0 3 MET CB C 32.763 0.029 1 9 0 3 MET CE C 16.840 0.000 1 10 0 3 MET N N 119.969 0.066 1 11 1 4 ALA H H 8.278 0.006 1 12 1 4 ALA HA H 4.206 0.007 1 13 1 4 ALA HB H 1.305 0.004 1 14 1 4 ALA C C 177.913 0.000 1 15 1 4 ALA CA C 52.521 0.007 1 16 1 4 ALA CB C 18.950 0.026 1 17 1 4 ALA N N 125.487 0.060 1 18 2 5 GLN H H 8.250 0.007 1 19 2 5 GLN HA H 4.217 0.009 1 20 2 5 GLN HB2 H 1.992 0.000 2 21 2 5 GLN HB3 H 1.887 0.048 2 22 2 5 GLN HG2 H 2.236 0.000 1 23 2 5 GLN HG3 H 2.236 0.000 1 24 2 5 GLN HE21 H 7.026 0.307 1 25 2 5 GLN HE22 H 6.768 0.000 1 26 2 5 GLN C C 175.730 0.000 1 27 2 5 GLN CA C 55.434 0.019 1 28 2 5 GLN CB C 28.858 0.000 1 29 2 5 GLN N N 119.222 0.057 1 30 2 5 GLN NE2 N 112.496 0.072 1 31 3 6 GLN H H 7.890 0.643 1 32 3 6 GLN HA H 4.558 0.023 1 33 3 6 GLN HB2 H 2.077 0.025 2 34 3 6 GLN HB3 H 1.881 0.017 2 35 3 6 GLN HE21 H 7.464 0.007 1 36 3 6 GLN HE22 H 6.768 0.000 1 37 3 6 GLN C C 173.639 0.000 1 38 3 6 GLN CA C 53.370 0.030 1 39 3 6 GLN CB C 28.987 0.097 1 40 3 6 GLN N N 122.277 0.051 1 41 3 6 GLN NE2 N 112.544 0.062 1 42 4 7 PRO HA H 4.422 0.015 1 43 4 7 PRO HB2 H 1.805 0.000 2 44 4 7 PRO HB3 H 2.257 0.000 2 45 4 7 PRO HD2 H 3.625 0.021 2 46 4 7 PRO HD3 H 3.916 0.006 2 47 4 7 PRO CA C 62.488 0.000 1 48 4 7 PRO CB C 31.494 0.009 1 49 4 7 PRO CD C 51.464 0.002 1 50 5 8 VAL H H 8.108 0.019 1 51 5 8 VAL HA H 3.467 0.026 1 52 5 8 VAL HB H 1.807 0.005 1 53 5 8 VAL HG1 H 0.920 0.030 2 54 5 8 VAL HG2 H 0.503 0.009 2 55 5 8 VAL C C 178.260 0.000 1 56 5 8 VAL CA C 64.671 0.052 1 57 5 8 VAL CB C 36.457 0.055 1 58 5 8 VAL CG2 C 23.023 0.000 1 59 5 8 VAL N N 122.001 0.171 1 60 6 9 VAL H H 7.933 0.059 1 61 6 9 VAL HA H 4.146 0.020 1 62 6 9 VAL HB H 1.768 0.018 1 63 6 9 VAL HG1 H 0.557 0.016 2 64 6 9 VAL HG2 H 1.002 0.019 2 65 6 9 VAL C C 178.266 0.000 1 66 6 9 VAL CA C 62.316 0.062 1 67 6 9 VAL CB C 35.566 0.328 1 68 6 9 VAL CG1 C 21.825 0.000 2 69 6 9 VAL CG2 C 21.768 0.000 2 70 6 9 VAL N N 115.201 0.191 1 71 7 10 ARG H H 9.031 0.015 1 72 7 10 ARG HA H 5.322 0.011 1 73 7 10 ARG HB2 H 1.386 0.017 2 74 7 10 ARG HB3 H 1.774 0.018 2 75 7 10 ARG HG2 H 0.786 0.008 1 76 7 10 ARG C C 175.372 0.000 1 77 7 10 ARG CA C 53.949 0.001 1 78 7 10 ARG CB C 32.557 0.085 1 79 7 10 ARG N N 129.269 0.069 1 80 8 11 VAL H H 9.336 0.013 1 81 8 11 VAL HA H 4.273 0.023 1 82 8 11 VAL HB H 1.922 0.039 1 83 8 11 VAL HG1 H 0.767 0.017 2 84 8 11 VAL HG2 H 0.700 0.020 2 85 8 11 VAL C C 176.235 0.000 1 86 8 11 VAL CA C 60.714 0.143 1 87 8 11 VAL CB C 32.710 0.100 1 88 8 11 VAL CG2 C 21.365 0.040 1 89 8 11 VAL N N 127.320 0.040 1 90 9 12 GLY H H 8.928 0.018 1 91 9 12 GLY HA2 H 3.992 0.009 2 92 9 12 GLY HA3 H 3.574 0.019 2 93 9 12 GLY C C 174.936 0.000 1 94 9 12 GLY CA C 47.718 0.040 1 95 9 12 GLY N N 114.748 0.057 1 96 10 13 GLU H H 8.472 0.010 1 97 10 13 GLU HA H 4.213 0.023 1 98 10 13 GLU HB2 H 1.424 0.019 2 99 10 13 GLU HB3 H 2.033 0.015 2 100 10 13 GLU C C 175.980 0.000 1 101 10 13 GLU CA C 56.386 0.028 1 102 10 13 GLU CB C 30.731 0.001 1 103 10 13 GLU N N 126.096 0.068 1 104 11 14 TRP H H 8.349 0.017 1 105 11 14 TRP HA H 4.667 0.026 1 106 11 14 TRP HB2 H 2.744 0.007 2 107 11 14 TRP HB3 H 3.189 0.028 2 108 11 14 TRP HD1 H 7.237 0.016 1 109 11 14 TRP HE1 H 9.872 0.013 1 110 11 14 TRP HE3 H 7.089 0.001 1 111 11 14 TRP HZ2 H 7.430 0.033 1 112 11 14 TRP HZ3 H 6.995 0.000 1 113 11 14 TRP HH2 H 7.093 0.021 1 114 11 14 TRP C C 175.944 0.000 1 115 11 14 TRP CA C 56.715 0.026 1 116 11 14 TRP CB C 30.201 0.022 1 117 11 14 TRP CD1 C 127.792 0.018 1 118 11 14 TRP CE3 C 117.963 0.038 1 119 11 14 TRP CZ2 C 114.673 0.024 1 120 11 14 TRP CH2 C 122.136 0.000 1 121 11 14 TRP N N 119.306 0.057 1 122 11 14 TRP NE1 N 127.632 0.049 1 123 12 15 LEU H H 9.675 0.012 1 124 12 15 LEU HA H 4.684 0.019 1 125 12 15 LEU HB2 H 1.426 0.002 2 126 12 15 LEU HB3 H 2.067 0.003 2 127 12 15 LEU HG H 0.863 0.000 1 128 12 15 LEU HD1 H 0.363 0.048 2 129 12 15 LEU HD2 H -0.229 0.000 2 130 12 15 LEU C C 177.986 0.000 1 131 12 15 LEU CA C 54.214 0.077 1 132 12 15 LEU CB C 42.543 0.080 1 133 12 15 LEU N N 124.487 0.057 1 134 13 16 VAL H H 8.268 0.033 1 135 13 16 VAL HA H 3.949 0.023 1 136 13 16 VAL HB H 2.287 0.049 1 137 13 16 VAL HG1 H 0.781 0.000 2 138 13 16 VAL HG2 H 1.249 0.035 2 139 13 16 VAL CA C 65.704 0.000 1 140 13 16 VAL CB C 32.071 0.058 1 141 13 16 VAL N N 120.044 0.124 1 142 14 17 THR H H 8.714 0.012 1 143 14 17 THR HA H 4.006 0.042 1 144 14 17 THR HB H 3.714 0.031 1 145 14 17 THR HG2 H 0.720 0.000 1 146 14 17 THR C C 179.268 0.000 1 147 14 17 THR CA C 60.805 0.062 1 148 14 17 THR CB C 62.447 0.193 1 149 14 17 THR N N 112.126 0.047 1 150 15 18 PRO HA H 4.918 0.000 1 151 15 18 PRO HD2 H 3.983 0.000 1 152 15 18 PRO CD C 51.652 0.000 1 153 16 19 SER H H 7.472 0.029 1 154 16 19 SER HA H 4.127 0.012 1 155 16 19 SER HB2 H 4.570 0.000 2 156 16 19 SER HB3 H 4.670 0.000 2 157 16 19 SER CA C 57.311 0.000 1 158 16 19 SER CB C 63.829 0.000 1 159 16 19 SER N N 117.943 0.178 1 160 17 20 ILE H H 6.676 0.011 1 161 17 20 ILE HA H 4.569 0.019 1 162 17 20 ILE HB H 2.128 0.002 1 163 17 20 ILE HG12 H 1.084 0.030 2 164 17 20 ILE HG13 H 0.709 0.000 2 165 17 20 ILE HG2 H 0.788 0.000 1 166 17 20 ILE HD1 H 0.750 0.009 1 167 17 20 ILE C C 175.028 0.000 1 168 17 20 ILE CA C 60.464 0.085 1 169 17 20 ILE CB C 37.680 0.051 1 170 17 20 ILE CG1 C 26.092 0.023 1 171 17 20 ILE CG2 C 17.203 0.000 1 172 17 20 ILE CD1 C 13.298 0.037 1 173 17 20 ILE N N 110.850 0.071 1 174 18 21 ASN H H 7.867 0.015 1 175 18 21 ASN HA H 3.992 0.020 1 176 18 21 ASN HB2 H 2.826 0.010 2 177 18 21 ASN HB3 H 3.368 0.014 2 178 18 21 ASN HD21 H 7.145 0.196 1 179 18 21 ASN HD22 H 7.203 0.004 1 180 18 21 ASN C C 172.440 0.000 1 181 18 21 ASN CA C 55.645 0.036 1 182 18 21 ASN CB C 36.912 0.020 1 183 18 21 ASN N N 117.289 0.062 1 184 18 21 ASN ND2 N 112.157 0.033 1 185 19 22 GLN H H 7.157 0.022 1 186 19 22 GLN HA H 5.483 0.005 1 187 19 22 GLN HB2 H 1.705 0.008 2 188 19 22 GLN HB3 H 2.171 0.049 2 189 19 22 GLN HE21 H 6.802 0.135 1 190 19 22 GLN HE22 H 7.415 0.294 1 191 19 22 GLN C C 175.831 0.000 1 192 19 22 GLN CA C 54.562 0.067 1 193 19 22 GLN CB C 35.750 0.155 1 194 19 22 GLN N N 114.219 0.058 1 195 19 22 GLN NE2 N 112.138 0.062 1 196 20 23 ILE H H 8.608 0.011 1 197 20 23 ILE HA H 5.546 0.025 1 198 20 23 ILE HB H 1.678 0.040 1 199 20 23 ILE HG12 H 1.327 0.025 1 200 20 23 ILE HG2 H 0.542 0.026 1 201 20 23 ILE HD1 H -0.659 0.015 1 202 20 23 ILE C C 175.402 0.000 1 203 20 23 ILE CA C 59.426 0.025 1 204 20 23 ILE CB C 40.055 0.035 1 205 20 23 ILE CG1 C 25.457 0.000 1 206 20 23 ILE CG2 C 18.548 0.000 1 207 20 23 ILE CD1 C 11.649 0.057 1 208 20 23 ILE N N 116.768 0.061 1 209 21 24 SER H H 9.314 0.015 1 210 21 24 SER HA H 5.892 0.007 1 211 21 24 SER HB2 H 3.729 0.008 2 212 21 24 SER HB3 H 3.741 0.005 2 213 21 24 SER C C 173.606 0.000 1 214 21 24 SER CA C 56.584 0.059 1 215 21 24 SER CB C 66.471 0.019 1 216 21 24 SER N N 116.801 0.058 1 217 22 25 ARG H H 8.535 0.010 1 218 22 25 ARG HA H 4.372 0.002 1 219 22 25 ARG HB2 H 1.940 0.000 2 220 22 25 ARG HB3 H 1.646 0.000 2 221 22 25 ARG HG2 H 0.748 0.000 1 222 22 25 ARG HD2 H 3.624 0.000 1 223 22 25 ARG HE H 6.274 0.017 1 224 22 25 ARG C C 176.186 0.000 1 225 22 25 ARG CA C 55.786 0.000 1 226 22 25 ARG CB C 30.812 0.000 1 227 22 25 ARG N N 124.060 0.064 1 228 22 25 ARG NE N 84.781 0.009 1 229 23 26 ASN H H 7.964 0.199 1 230 23 26 ASN HA H 4.271 0.000 1 231 23 26 ASN HB2 H 2.904 0.011 2 232 23 26 ASN HB3 H 2.619 0.004 2 233 23 26 ASN HD21 H 7.420 0.033 1 234 23 26 ASN HD22 H 6.845 0.010 1 235 23 26 ASN CA C 54.456 0.028 1 236 23 26 ASN CB C 37.168 0.006 1 237 23 26 ASN N N 117.802 0.338 1 238 23 26 ASN ND2 N 112.511 0.067 1 239 24 27 GLY H H 8.630 0.008 1 240 24 27 GLY HA2 H 4.090 0.035 2 241 24 27 GLY HA3 H 3.560 0.006 2 242 24 27 GLY C C 173.967 0.000 1 243 24 27 GLY CA C 45.383 0.003 1 244 24 27 GLY N N 106.767 0.068 1 245 25 28 ARG H H 7.894 0.014 1 246 25 28 ARG HA H 4.457 0.008 1 247 25 28 ARG HB2 H 1.784 0.015 2 248 25 28 ARG HB3 H 1.895 0.029 2 249 25 28 ARG HD2 H 3.184 0.025 1 250 25 28 ARG C C 174.992 0.000 1 251 25 28 ARG CA C 55.086 0.020 1 252 25 28 ARG CB C 31.024 0.143 1 253 25 28 ARG CG C 26.036 0.000 1 254 25 28 ARG CD C 42.890 0.000 1 255 25 28 ARG N N 122.693 0.072 1 256 26 29 GLN H H 7.903 0.846 1 257 26 29 GLN HA H 5.050 0.016 1 258 26 29 GLN HB2 H 1.790 0.018 2 259 26 29 GLN HB3 H 2.000 0.062 2 260 26 29 GLN HE21 H 7.329 0.007 1 261 26 29 GLN HE22 H 6.556 0.005 1 262 26 29 GLN C C 175.046 0.000 1 263 26 29 GLN CA C 55.007 0.030 1 264 26 29 GLN CB C 31.050 0.103 1 265 26 29 GLN N N 123.512 0.115 1 266 26 29 GLN NE2 N 110.817 0.036 1 267 27 30 LEU H H 9.161 0.008 1 268 27 30 LEU HA H 4.697 0.026 1 269 27 30 LEU HB2 H 1.383 0.006 2 270 27 30 LEU HB3 H 1.311 0.015 2 271 27 30 LEU HG H 1.464 0.017 1 272 27 30 LEU HD1 H 0.570 0.037 2 273 27 30 LEU HD2 H 0.807 0.000 2 274 27 30 LEU C C 175.806 0.000 1 275 27 30 LEU CA C 54.336 0.032 1 276 27 30 LEU CB C 45.016 0.010 1 277 27 30 LEU CG C 27.317 0.062 1 278 27 30 LEU N N 124.653 0.118 1 279 28 31 THR H H 8.418 0.009 1 280 28 31 THR HA H 4.924 0.016 1 281 28 31 THR HB H 3.932 0.028 1 282 28 31 THR HG1 H 5.481 0.002 1 283 28 31 THR HG2 H 1.183 0.016 1 284 28 31 THR C C 174.802 0.000 1 285 28 31 THR CA C 61.521 0.007 1 286 28 31 THR CB C 69.604 0.005 1 287 28 31 THR CG2 C 21.625 0.000 1 288 28 31 THR N N 118.382 0.039 1 289 29 32 LEU H H 8.432 0.013 1 290 29 32 LEU HA H 4.632 0.017 1 291 29 32 LEU HB2 H 1.246 0.004 2 292 29 32 LEU HB3 H 1.435 0.007 2 293 29 32 LEU HD1 H 0.543 0.031 1 294 29 32 LEU C C 176.531 0.000 1 295 29 32 LEU CA C 52.254 0.021 1 296 29 32 LEU CB C 44.939 0.044 1 297 29 32 LEU CD1 C 22.860 0.049 1 298 29 32 LEU N N 126.692 0.102 1 299 30 33 GLU H H 7.997 0.008 1 300 30 33 GLU HA H 4.294 0.006 1 301 30 33 GLU HB2 H 1.843 0.020 2 302 30 33 GLU HB3 H 2.075 0.025 2 303 30 33 GLU HG2 H 2.780 0.000 1 304 30 33 GLU C C 176.486 0.000 1 305 30 33 GLU CA C 54.957 0.015 1 306 30 33 GLU CB C 29.096 0.068 1 307 30 33 GLU N N 120.538 0.070 1 308 31 34 PRO HA H 3.921 0.000 1 309 31 34 PRO HB2 H 2.336 0.000 2 310 31 34 PRO HB3 H 2.294 0.012 2 311 31 34 PRO HD2 H 3.517 0.000 2 312 31 34 PRO HD3 H 3.845 0.000 2 313 31 34 PRO CA C 65.826 0.000 1 314 31 34 PRO CB C 31.930 0.000 1 315 31 34 PRO CD C 50.261 0.013 1 316 32 35 ARG H H 8.408 0.011 1 317 32 35 ARG HA H 3.824 0.010 1 318 32 35 ARG HB2 H 1.466 0.030 2 319 32 35 ARG HB3 H 1.789 0.015 2 320 32 35 ARG HD2 H 3.128 0.008 1 321 32 35 ARG HE H 6.787 0.038 1 322 32 35 ARG C C 178.782 0.000 1 323 32 35 ARG CA C 57.588 0.012 1 324 32 35 ARG CB C 28.755 0.082 1 325 32 35 ARG CG C 27.407 0.000 1 326 32 35 ARG CD C 43.936 0.069 1 327 32 35 ARG N N 114.962 0.075 1 328 32 35 ARG NE N 83.650 0.023 1 329 33 36 LEU H H 7.367 0.015 1 330 33 36 LEU HA H 3.924 0.023 1 331 33 36 LEU HB2 H 1.228 0.023 2 332 33 36 LEU HB3 H 1.949 0.018 2 333 33 36 LEU HG H 0.841 0.009 1 334 33 36 LEU HD1 H 0.509 0.008 1 335 33 36 LEU C C 178.811 0.000 1 336 33 36 LEU CA C 57.357 0.000 1 337 33 36 LEU CB C 41.349 0.041 1 338 33 36 LEU N N 115.048 0.085 1 339 34 37 ILE H H 6.991 0.012 1 340 34 37 ILE HA H 3.586 0.017 1 341 34 37 ILE HB H 2.340 0.004 1 342 34 37 ILE HG12 H 1.285 0.006 2 343 34 37 ILE HG13 H 0.636 0.000 2 344 34 37 ILE HG2 H 0.791 0.015 1 345 34 37 ILE HD1 H 0.318 0.021 1 346 34 37 ILE C C 177.822 0.000 1 347 34 37 ILE CA C 61.331 0.061 1 348 34 37 ILE CB C 34.273 0.034 1 349 34 37 ILE CG1 C 27.073 0.002 1 350 34 37 ILE CG2 C 16.214 0.000 1 351 34 37 ILE CD1 C 8.236 0.000 1 352 34 37 ILE N N 120.364 0.034 1 353 35 38 ASP H H 8.258 0.013 1 354 35 38 ASP HA H 4.191 0.018 1 355 35 38 ASP HB2 H 2.433 0.025 1 356 35 38 ASP C C 179.949 0.000 1 357 35 38 ASP CA C 57.300 0.041 1 358 35 38 ASP CB C 40.085 0.073 1 359 35 38 ASP N N 119.921 0.065 1 360 36 39 LEU H H 7.908 0.021 1 361 36 39 LEU HA H 3.872 0.030 1 362 36 39 LEU HB2 H 1.437 0.019 2 363 36 39 LEU HB3 H 2.091 0.032 2 364 36 39 LEU HG H 0.853 0.017 1 365 36 39 LEU HD1 H 0.451 0.021 2 366 36 39 LEU HD2 H -0.224 0.006 2 367 36 39 LEU C C 177.158 0.000 1 368 36 39 LEU CA C 57.730 0.084 1 369 36 39 LEU CB C 42.356 0.021 1 370 36 39 LEU CG C 25.973 0.000 1 371 36 39 LEU CD1 C 24.631 0.000 1 372 36 39 LEU N N 121.165 0.050 1 373 37 40 LEU H H 8.162 0.015 1 374 37 40 LEU HA H 4.078 0.040 1 375 37 40 LEU HB2 H 1.580 0.026 2 376 37 40 LEU HB3 H 1.551 0.000 2 377 37 40 LEU HG H 0.781 0.009 1 378 37 40 LEU C C 178.492 0.000 1 379 37 40 LEU CA C 58.177 0.023 1 380 37 40 LEU CB C 41.988 0.039 1 381 37 40 LEU N N 120.752 0.345 1 382 38 41 VAL H H 8.853 0.014 1 383 38 41 VAL HA H 3.464 0.009 1 384 38 41 VAL HB H 2.184 0.006 1 385 38 41 VAL HG1 H 0.993 0.040 1 386 38 41 VAL C C 177.485 0.000 1 387 38 41 VAL CA C 67.239 0.025 1 388 38 41 VAL CB C 31.402 0.047 1 389 38 41 VAL CG1 C 21.323 0.000 1 390 38 41 VAL N N 117.835 0.053 1 391 39 42 PHE H H 8.091 0.016 1 392 39 42 PHE HA H 4.404 0.013 1 393 39 42 PHE HB2 H 2.818 0.015 2 394 39 42 PHE HB3 H 3.110 0.021 2 395 39 42 PHE HD1 H 6.918 0.009 1 396 39 42 PHE HD2 H 6.918 0.009 1 397 39 42 PHE HE1 H 6.887 0.050 1 398 39 42 PHE HE2 H 6.887 0.050 1 399 39 42 PHE HZ H 6.926 0.010 1 400 39 42 PHE C C 179.239 0.000 1 401 39 42 PHE CA C 62.529 0.040 1 402 39 42 PHE CB C 39.383 0.030 1 403 39 42 PHE N N 121.187 0.059 1 404 40 43 PHE H H 8.451 0.014 1 405 40 43 PHE HA H 3.894 0.026 1 406 40 43 PHE HB2 H 2.870 0.022 2 407 40 43 PHE HB3 H 2.990 0.039 2 408 40 43 PHE HD1 H 7.432 0.011 1 409 40 43 PHE HD2 H 7.432 0.011 1 410 40 43 PHE HE1 H 6.942 0.008 1 411 40 43 PHE HE2 H 6.942 0.008 1 412 40 43 PHE C C 179.021 0.000 1 413 40 43 PHE CA C 63.650 0.087 1 414 40 43 PHE CB C 38.103 0.044 1 415 40 43 PHE CD1 C 132.411 0.049 1 416 40 43 PHE CD2 C 132.411 0.049 1 417 40 43 PHE CE1 C 131.058 0.029 1 418 40 43 PHE CE2 C 131.058 0.029 1 419 40 43 PHE N N 116.946 0.082 1 420 41 44 ALA H H 8.465 0.013 1 421 41 44 ALA HA H 3.959 0.012 1 422 41 44 ALA HB H 1.396 0.024 1 423 41 44 ALA C C 180.604 0.000 1 424 41 44 ALA CA C 54.866 0.050 1 425 41 44 ALA CB C 17.977 0.075 1 426 41 44 ALA N N 119.106 0.051 1 427 42 45 GLN H H 8.553 0.023 1 428 42 45 GLN HA H 4.078 0.024 1 429 42 45 GLN HB2 H 2.151 0.025 2 430 42 45 GLN HB3 H 1.597 0.020 2 431 42 45 GLN HG2 H 2.777 0.021 2 432 42 45 GLN HG3 H 2.123 0.009 2 433 42 45 GLN HE21 H 6.677 0.125 1 434 42 45 GLN HE22 H 6.618 0.015 1 435 42 45 GLN C C 176.251 0.000 1 436 42 45 GLN CA C 57.658 0.036 1 437 42 45 GLN CB C 28.942 0.148 1 438 42 45 GLN CG C 34.734 0.039 1 439 42 45 GLN N N 118.635 0.030 1 440 42 45 GLN NE2 N 110.535 0.052 1 441 43 46 HIS H H 7.622 0.013 1 442 43 46 HIS HA H 4.645 0.055 1 443 43 46 HIS HB2 H 2.454 0.006 2 444 43 46 HIS HB3 H 3.301 0.020 2 445 43 46 HIS HD2 H 6.235 0.003 1 446 43 46 HIS HE1 H 8.294 0.002 1 447 43 46 HIS C C 175.827 0.000 1 448 43 46 HIS CA C 53.864 0.035 1 449 43 46 HIS CB C 28.911 0.090 1 450 43 46 HIS CD2 C 120.921 0.006 1 451 43 46 HIS CE1 C 136.319 0.049 1 452 43 46 HIS N N 118.350 0.074 1 453 44 47 SER H H 7.355 0.012 1 454 44 47 SER HA H 4.101 0.026 1 455 44 47 SER HB2 H 3.955 0.026 2 456 44 47 SER HB3 H 3.626 0.000 2 457 44 47 SER C C 176.162 0.000 1 458 44 47 SER CA C 61.043 0.022 1 459 44 47 SER CB C 63.001 0.058 1 460 44 47 SER N N 116.644 0.086 1 461 45 48 GLY H H 8.098 0.030 1 462 45 48 GLY HA2 H 3.830 0.007 2 463 45 48 GLY HA3 H 4.215 0.009 2 464 45 48 GLY C C 173.811 0.000 1 465 45 48 GLY CA C 45.877 0.064 1 466 45 48 GLY N N 112.277 0.139 1 467 46 49 GLU H H 7.821 0.014 1 468 46 49 GLU HA H 4.537 0.017 1 469 46 49 GLU HB2 H 2.042 0.020 2 470 46 49 GLU HB3 H 2.356 0.031 2 471 46 49 GLU C C 175.959 0.000 1 472 46 49 GLU CA C 54.887 0.029 1 473 46 49 GLU CB C 31.933 0.128 1 474 46 49 GLU N N 119.515 0.063 1 475 47 50 VAL H H 8.634 0.011 1 476 47 50 VAL HA H 4.101 0.035 1 477 47 50 VAL HB H 1.926 0.037 1 478 47 50 VAL HG1 H 0.575 0.011 2 479 47 50 VAL HG2 H 0.870 0.030 2 480 47 50 VAL C C 175.842 0.000 1 481 47 50 VAL CA C 62.773 0.081 1 482 47 50 VAL CB C 31.274 0.075 1 483 47 50 VAL CG2 C 22.402 0.000 1 484 47 50 VAL N N 121.871 0.129 1 485 48 51 LEU H H 9.347 0.016 1 486 48 51 LEU HA H 4.803 0.011 1 487 48 51 LEU HB2 H 1.070 0.024 2 488 48 51 LEU HB3 H 1.751 0.025 2 489 48 51 LEU HG H 0.527 0.000 1 490 48 51 LEU HD1 H 0.477 0.020 2 491 48 51 LEU HD2 H -0.574 0.007 2 492 48 51 LEU C C 176.444 0.000 1 493 48 51 LEU CA C 53.100 0.032 1 494 48 51 LEU CB C 44.380 0.023 1 495 48 51 LEU CD1 C 26.062 0.000 2 496 48 51 LEU CD2 C 20.537 0.022 2 497 48 51 LEU N N 131.080 0.194 1 498 49 52 SER H H 9.150 0.046 1 499 49 52 SER HA H 4.830 0.032 1 500 49 52 SER HB2 H 4.396 0.010 2 501 49 52 SER HB3 H 4.105 0.006 2 502 49 52 SER C C 175.608 0.000 1 503 49 52 SER CA C 56.882 0.087 1 504 49 52 SER CB C 66.045 0.024 1 505 49 52 SER N N 119.490 0.049 1 506 50 53 ARG H H 9.231 0.021 1 507 50 53 ARG HA H 3.940 0.033 1 508 50 53 ARG HB2 H 1.968 0.028 2 509 50 53 ARG HB3 H 1.880 0.033 2 510 50 53 ARG HG2 H 0.807 0.039 2 511 50 53 ARG HG3 H 0.849 0.000 2 512 50 53 ARG HD2 H 3.161 0.005 1 513 50 53 ARG C C 178.241 0.000 1 514 50 53 ARG CA C 60.662 0.089 1 515 50 53 ARG CB C 29.596 0.015 1 516 50 53 ARG N N 120.080 0.114 1 517 51 54 ASP H H 8.193 0.009 1 518 51 54 ASP HA H 4.276 0.011 1 519 51 54 ASP HB2 H 2.583 0.030 2 520 51 54 ASP HB3 H 2.483 0.028 2 521 51 54 ASP C C 178.328 0.000 1 522 51 54 ASP CA C 57.640 0.045 1 523 51 54 ASP CB C 40.183 0.041 1 524 51 54 ASP N N 116.455 0.052 1 525 52 55 GLU H H 7.832 0.008 1 526 52 55 GLU HA H 4.062 0.020 1 527 52 55 GLU HB2 H 2.329 0.017 1 528 52 55 GLU C C 180.807 0.000 1 529 52 55 GLU CA C 59.330 0.023 1 530 52 55 GLU CB C 29.933 0.043 1 531 52 55 GLU N N 120.123 0.110 1 532 53 56 LEU H H 8.070 0.024 1 533 53 56 LEU HA H 3.789 0.037 1 534 53 56 LEU HB2 H 1.282 0.010 2 535 53 56 LEU HB3 H 2.259 0.035 2 536 53 56 LEU HG H 1.934 0.019 1 537 53 56 LEU HD1 H 0.514 0.018 2 538 53 56 LEU HD2 H 0.188 0.022 2 539 53 56 LEU C C 179.894 0.000 1 540 53 56 LEU CA C 58.583 0.019 1 541 53 56 LEU CB C 41.831 0.013 1 542 53 56 LEU CD1 C 23.093 0.000 2 543 53 56 LEU CD2 C 21.658 0.038 2 544 53 56 LEU N N 119.989 0.194 1 545 54 57 ILE H H 8.640 0.025 1 546 54 57 ILE HA H 3.847 0.033 1 547 54 57 ILE HB H 1.879 0.014 1 548 54 57 ILE HG12 H 1.613 0.024 2 549 54 57 ILE HG13 H 0.794 0.013 2 550 54 57 ILE HG2 H 0.285 0.000 1 551 54 57 ILE HD1 H 0.562 0.039 1 552 54 57 ILE C C 178.773 0.000 1 553 54 57 ILE CA C 66.688 0.102 1 554 54 57 ILE CB C 37.837 0.033 1 555 54 57 ILE CG1 C 26.842 0.006 1 556 54 57 ILE CG2 C 18.196 0.000 1 557 54 57 ILE CD1 C 13.116 0.000 1 558 54 57 ILE N N 121.685 0.166 1 559 55 58 ASP H H 8.199 0.016 1 560 55 58 ASP HA H 4.237 0.019 1 561 55 58 ASP HB2 H 2.494 0.031 2 562 55 58 ASP HB3 H 2.511 0.014 2 563 55 58 ASP C C 177.551 0.000 1 564 55 58 ASP CA C 57.216 0.045 1 565 55 58 ASP CB C 40.877 0.009 1 566 55 58 ASP N N 117.239 0.059 1 567 56 59 ASN H H 7.255 0.016 1 568 56 59 ASN HA H 4.379 0.016 1 569 56 59 ASN HB2 H 1.689 0.023 2 570 56 59 ASN HB3 H 1.629 0.000 2 571 56 59 ASN HD21 H 7.336 0.007 1 572 56 59 ASN HD22 H 6.914 0.000 1 573 56 59 ASN C C 175.570 0.000 1 574 56 59 ASN CA C 55.488 0.093 1 575 56 59 ASN CB C 41.453 0.154 1 576 56 59 ASN N N 111.805 0.042 1 577 56 59 ASN ND2 N 112.524 0.072 1 578 57 60 VAL H H 8.091 0.012 1 579 57 60 VAL HA H 3.579 0.011 1 580 57 60 VAL HB H 1.865 0.027 1 581 57 60 VAL HG1 H 0.367 0.014 2 582 57 60 VAL HG2 H -0.234 0.009 2 583 57 60 VAL C C 176.354 0.000 1 584 57 60 VAL CA C 64.069 0.065 1 585 57 60 VAL CB C 30.466 0.033 1 586 57 60 VAL CG2 C 20.462 0.000 1 587 57 60 VAL N N 118.954 0.064 1 588 58 61 TRP H H 7.349 0.013 1 589 58 61 TRP HA H 4.391 0.014 1 590 58 61 TRP HB2 H 3.165 0.038 2 591 58 61 TRP HB3 H 3.331 0.025 2 592 58 61 TRP HD1 H 7.094 0.016 1 593 58 61 TRP HE1 H 10.212 0.010 1 594 58 61 TRP HE3 H 7.327 0.104 1 595 58 61 TRP HZ2 H 7.302 0.014 1 596 58 61 TRP HZ3 H 6.548 0.035 1 597 58 61 TRP HH2 H 6.865 0.000 1 598 58 61 TRP C C 176.404 0.000 1 599 58 61 TRP CA C 61.069 0.074 1 600 58 61 TRP CB C 29.148 0.058 1 601 58 61 TRP CD1 C 126.925 0.004 1 602 58 61 TRP CE3 C 120.541 0.025 1 603 58 61 TRP CZ2 C 114.435 0.132 1 604 58 61 TRP N N 119.623 0.099 1 605 58 61 TRP NE1 N 129.950 0.076 1 606 59 62 LYS H H 7.173 0.017 1 607 59 62 LYS HA H 3.949 0.037 1 608 59 62 LYS HB2 H 1.730 0.039 2 609 59 62 LYS HB3 H 1.808 0.020 2 610 59 62 LYS HG2 H 1.193 0.011 2 611 59 62 LYS HG3 H 1.497 0.000 2 612 59 62 LYS C C 177.127 0.000 1 613 59 62 LYS CA C 57.590 0.086 1 614 59 62 LYS CB C 30.370 0.088 1 615 59 62 LYS CG C 24.692 0.058 1 616 59 62 LYS N N 116.670 0.057 1 617 60 63 ARG H H 8.365 0.023 1 618 60 63 ARG HA H 3.985 0.007 1 619 60 63 ARG HB2 H 1.874 0.033 2 620 60 63 ARG HB3 H 1.952 0.000 2 621 60 63 ARG HG2 H 1.608 0.000 2 622 60 63 ARG HG3 H 1.423 0.000 2 623 60 63 ARG C C 176.189 0.000 1 624 60 63 ARG CA C 57.158 0.025 1 625 60 63 ARG CB C 28.709 0.094 1 626 60 63 ARG N N 115.660 0.120 1 627 61 64 SER H H 7.808 0.015 1 628 61 64 SER HA H 4.526 0.045 1 629 61 64 SER HB2 H 3.888 0.015 2 630 61 64 SER HB3 H 3.825 0.015 2 631 61 64 SER C C 173.606 0.000 1 632 61 64 SER CA C 58.283 0.033 1 633 61 64 SER CB C 64.368 0.059 1 634 61 64 SER N N 114.894 0.057 1 635 62 65 ILE H H 8.042 0.025 1 636 62 65 ILE HA H 4.093 0.010 1 637 62 65 ILE HB H 1.736 0.006 1 638 62 65 ILE HG12 H 1.409 0.002 2 639 62 65 ILE HG13 H 1.087 0.009 2 640 62 65 ILE HG2 H 0.739 0.000 1 641 62 65 ILE HD1 H 0.719 0.020 1 642 62 65 ILE C C 176.225 0.000 1 643 62 65 ILE CA C 61.238 0.047 1 644 62 65 ILE CB C 37.650 0.047 1 645 62 65 ILE CG1 C 27.148 0.002 1 646 62 65 ILE CG2 C 17.365 0.000 1 647 62 65 ILE CD1 C 12.457 0.000 1 648 62 65 ILE N N 121.725 0.119 1 649 63 66 VAL H H 7.952 0.033 1 650 63 66 VAL HA H 4.282 0.011 1 651 63 66 VAL HB H 1.699 0.023 1 652 63 66 VAL HG1 H 0.309 0.043 2 653 63 66 VAL HG2 H 0.510 0.033 2 654 63 66 VAL C C 174.856 0.000 1 655 63 66 VAL CA C 60.749 0.016 1 656 63 66 VAL CB C 34.067 0.010 1 657 63 66 VAL CG1 C 19.873 0.000 2 658 63 66 VAL CG2 C 20.459 0.000 2 659 63 66 VAL N N 123.463 0.327 1 660 64 67 THR H H 7.076 0.012 1 661 64 67 THR HA H 4.363 0.023 1 662 64 67 THR HB H 4.448 0.023 1 663 64 67 THR HG1 H 0.347 0.000 1 664 64 67 THR HG2 H 1.167 0.012 1 665 64 67 THR C C 175.417 0.000 1 666 64 67 THR CA C 59.935 0.026 1 667 64 67 THR CB C 71.102 0.009 1 668 64 67 THR CG2 C 21.576 0.000 1 669 64 67 THR N N 112.628 0.126 1 670 65 68 ASN HB2 H 2.134 0.000 2 671 65 68 ASN HB3 H 1.826 0.000 2 672 65 68 ASN HD21 H 6.654 0.005 1 673 65 68 ASN HD22 H 7.198 0.007 1 674 65 68 ASN ND2 N 110.468 0.043 1 675 66 69 HIS H H 8.538 0.039 1 676 66 69 HIS HA H 4.357 0.010 1 677 66 69 HIS HB2 H 3.052 0.022 2 678 66 69 HIS HB3 H 2.977 0.005 2 679 66 69 HIS HE1 H 7.702 0.005 1 680 66 69 HIS CA C 58.855 0.000 1 681 66 69 HIS CB C 30.208 0.036 1 682 66 69 HIS CE1 C 138.658 0.030 1 683 67 70 VAL H H 7.226 0.034 1 684 67 70 VAL HA H 3.592 0.013 1 685 67 70 VAL HB H 1.818 0.013 1 686 67 70 VAL HG1 H 0.805 0.022 2 687 67 70 VAL HG2 H 0.666 0.038 2 688 67 70 VAL C C 179.323 0.000 1 689 67 70 VAL CA C 65.813 0.052 1 690 67 70 VAL CB C 31.144 0.000 1 691 67 70 VAL CG2 C 20.681 0.000 1 692 67 70 VAL N N 118.945 0.075 1 693 68 71 VAL H H 7.258 0.053 1 694 68 71 VAL HA H 3.222 0.021 1 695 68 71 VAL HB H 1.972 0.017 1 696 68 71 VAL HG1 H 0.749 0.021 2 697 68 71 VAL HG2 H 0.205 0.008 2 698 68 71 VAL C C 177.833 0.000 1 699 68 71 VAL CA C 66.770 0.027 1 700 68 71 VAL CB C 31.064 0.003 1 701 68 71 VAL CG1 C 21.375 0.003 2 702 68 71 VAL CG2 C 21.331 0.000 2 703 68 71 VAL N N 122.385 0.118 1 704 69 72 THR H H 8.000 0.031 1 705 69 72 THR HA H 3.657 0.007 1 706 69 72 THR HB H 4.186 0.014 1 707 69 72 THR HG2 H 1.228 0.027 1 708 69 72 THR C C 178.120 0.000 1 709 69 72 THR CA C 66.486 0.072 1 710 69 72 THR CB C 68.350 0.002 1 711 69 72 THR CG2 C 22.137 0.028 1 712 69 72 THR N N 114.455 0.325 1 713 70 73 GLN H H 8.151 0.695 1 714 70 73 GLN HA H 4.015 0.027 1 715 70 73 GLN HB2 H 1.972 0.011 2 716 70 73 GLN HB3 H 1.273 0.000 2 717 70 73 GLN HG2 H 2.261 0.013 1 718 70 73 GLN HG3 H 2.261 0.013 1 719 70 73 GLN HE21 H 7.482 0.009 1 720 70 73 GLN HE22 H 6.739 0.004 1 721 70 73 GLN C C 178.869 0.000 1 722 70 73 GLN CA C 58.664 0.097 1 723 70 73 GLN CB C 28.194 0.023 1 724 70 73 GLN CG C 33.519 0.000 1 725 70 73 GLN N N 122.345 0.095 1 726 70 73 GLN NE2 N 111.921 0.049 1 727 71 74 SER H H 8.055 0.030 1 728 71 74 SER HA H 4.003 0.002 1 729 71 74 SER HB2 H 4.254 0.005 2 730 71 74 SER HB3 H 3.742 0.016 2 731 71 74 SER C C 175.794 0.000 1 732 71 74 SER CA C 63.031 0.039 1 733 71 74 SER N N 117.047 0.060 1 734 72 75 ILE H H 8.047 0.025 1 735 72 75 ILE HA H 3.922 0.012 1 736 72 75 ILE HB H 1.861 0.018 1 737 72 75 ILE HG12 H 1.236 0.000 1 738 72 75 ILE HG2 H 0.508 0.008 1 739 72 75 ILE HD1 H 0.112 0.023 1 740 72 75 ILE CA C 63.002 0.000 1 741 72 75 ILE CG2 C 16.334 0.031 1 742 72 75 ILE CD1 C 13.484 0.000 1 743 72 75 ILE N N 118.158 0.254 1 744 73 76 SER H H 8.073 0.030 1 745 73 76 SER CA C 58.884 0.000 1 746 73 76 SER N N 115.886 0.155 1 747 74 77 GLU H H 8.393 0.048 1 748 74 77 GLU HA H 4.037 0.028 1 749 74 77 GLU HB2 H 2.105 0.038 2 750 74 77 GLU HB3 H 1.850 0.000 2 751 74 77 GLU C C 180.086 0.000 1 752 74 77 GLU CA C 59.109 0.000 1 753 74 77 GLU CB C 29.372 0.071 1 754 74 77 GLU N N 121.834 0.456 1 755 75 78 LEU H H 8.494 0.021 1 756 75 78 LEU HA H 3.873 0.043 1 757 75 78 LEU HB2 H 1.901 0.043 2 758 75 78 LEU HB3 H 2.544 0.000 2 759 75 78 LEU HG H 1.461 0.007 1 760 75 78 LEU HD1 H -0.229 0.017 2 761 75 78 LEU HD2 H 0.344 0.000 2 762 75 78 LEU C C 178.369 0.000 1 763 75 78 LEU CA C 57.595 0.067 1 764 75 78 LEU CB C 41.616 0.099 1 765 75 78 LEU CD1 C 20.276 0.022 2 766 75 78 LEU CD2 C 22.268 0.000 2 767 75 78 LEU N N 122.580 0.088 1 768 76 79 ARG H H 8.673 0.066 1 769 76 79 ARG HA H 3.563 0.010 1 770 76 79 ARG HB2 H 1.872 0.031 1 771 76 79 ARG HG2 H 0.733 0.000 1 772 76 79 ARG HD2 H 3.111 0.000 1 773 76 79 ARG HE H 6.982 0.012 1 774 76 79 ARG C C 179.845 0.000 1 775 76 79 ARG CA C 60.587 0.010 1 776 76 79 ARG CB C 30.500 0.043 1 777 76 79 ARG N N 117.409 0.211 1 778 76 79 ARG NE N 84.196 0.000 1 779 77 80 LYS H H 7.961 0.013 1 780 77 80 LYS HA H 3.935 0.017 1 781 77 80 LYS HB2 H 1.862 0.027 2 782 77 80 LYS HB3 H 2.248 0.008 2 783 77 80 LYS HG2 H 1.454 0.000 1 784 77 80 LYS C C 180.185 0.000 1 785 77 80 LYS CA C 59.937 0.054 1 786 77 80 LYS CB C 32.248 0.050 1 787 77 80 LYS N N 119.353 0.060 1 788 78 81 SER H H 8.027 0.018 1 789 78 81 SER HA H 4.126 0.033 1 790 78 81 SER HB2 H 3.671 0.000 1 791 78 81 SER C C 174.027 0.000 1 792 78 81 SER CA C 62.937 0.051 1 793 78 81 SER N N 117.663 0.069 1 794 79 82 LEU H H 7.490 0.025 1 795 79 82 LEU HA H 3.239 0.025 1 796 79 82 LEU HB2 H 1.113 0.024 2 797 79 82 LEU HB3 H 1.090 0.027 2 798 79 82 LEU HD1 H 0.244 0.008 2 799 79 82 LEU HD2 H -0.410 0.022 2 800 79 82 LEU C C 178.748 0.000 1 801 79 82 LEU CA C 55.241 0.076 1 802 79 82 LEU CB C 40.335 0.041 1 803 79 82 LEU CD1 C 25.160 0.034 2 804 79 82 LEU CD2 C 20.172 0.016 2 805 79 82 LEU N N 115.921 0.044 1 806 80 83 LYS H H 7.369 0.013 1 807 80 83 LYS HA H 4.169 0.026 1 808 80 83 LYS HB2 H 1.848 0.033 2 809 80 83 LYS HB3 H 2.268 0.000 2 810 80 83 LYS HG2 H 1.170 0.003 1 811 80 83 LYS C C 177.891 0.000 1 812 80 83 LYS CA C 58.292 0.060 1 813 80 83 LYS CB C 32.999 0.212 1 814 80 83 LYS N N 118.265 0.086 1 815 81 84 ASP H H 7.744 0.017 1 816 81 84 ASP HA H 4.293 0.016 1 817 81 84 ASP HB2 H 2.733 0.057 2 818 81 84 ASP HB3 H 3.068 0.007 2 819 81 84 ASP C C 175.581 0.000 1 820 81 84 ASP CA C 55.443 0.032 1 821 81 84 ASP CB C 40.656 0.066 1 822 81 84 ASP N N 117.673 0.058 1 823 82 85 ASN H H 8.652 0.153 1 824 82 85 ASN HA H 4.243 0.017 1 825 82 85 ASN HB2 H 2.079 0.036 2 826 82 85 ASN HB3 H 2.914 0.000 2 827 82 85 ASN HD21 H 6.797 0.005 1 828 82 85 ASN HD22 H 7.970 0.520 1 829 82 85 ASN CA C 57.356 0.280 1 830 82 85 ASN CB C 38.057 0.000 1 831 82 85 ASN N N 110.696 0.246 1 832 82 85 ASN ND2 N 113.776 0.041 1 833 83 86 ASP H H 7.918 0.009 1 834 83 86 ASP HA H 4.740 0.015 1 835 83 86 ASP HB2 H 2.611 0.033 2 836 83 86 ASP HB3 H 3.044 0.023 2 837 83 86 ASP C C 177.880 0.000 1 838 83 86 ASP CA C 53.542 0.010 1 839 83 86 ASP CB C 41.021 0.058 1 840 83 86 ASP N N 120.012 0.056 1 841 84 87 GLU H H 8.993 0.008 1 842 84 87 GLU HA H 4.071 0.007 1 843 84 87 GLU HB2 H 1.938 0.035 2 844 84 87 GLU HB3 H 2.139 0.036 2 845 84 87 GLU HG2 H 1.626 0.000 1 846 84 87 GLU C C 177.307 0.000 1 847 84 87 GLU CA C 57.881 0.053 1 848 84 87 GLU CB C 29.133 0.036 1 849 84 87 GLU N N 125.667 0.051 1 850 85 88 ASP H H 8.436 0.010 1 851 85 88 ASP HA H 4.726 0.025 1 852 85 88 ASP HB2 H 2.598 0.022 2 853 85 88 ASP HB3 H 2.746 0.003 2 854 85 88 ASP C C 176.246 0.000 1 855 85 88 ASP CA C 53.845 0.059 1 856 85 88 ASP CB C 40.803 0.009 1 857 85 88 ASP N N 118.398 0.069 1 858 86 89 SER H H 7.496 0.014 1 859 86 89 SER HA H 4.592 0.034 1 860 86 89 SER HB2 H 4.118 0.020 2 861 86 89 SER HB3 H 4.175 0.000 2 862 86 89 SER C C 172.770 0.000 1 863 86 89 SER CA C 57.274 0.089 1 864 86 89 SER CB C 63.747 0.039 1 865 86 89 SER N N 117.074 0.122 1 866 87 90 PRO HA H 4.483 0.011 1 867 87 90 PRO HB2 H 2.033 0.008 2 868 87 90 PRO HB3 H 1.576 0.006 2 869 87 90 PRO HD2 H 3.666 0.023 2 870 87 90 PRO HD3 H 3.761 0.000 2 871 87 90 PRO CA C 62.100 0.000 1 872 87 90 PRO CB C 31.887 0.068 1 873 87 90 PRO CD C 50.373 0.042 1 874 88 91 VAL H H 7.998 0.011 1 875 88 91 VAL HA H 3.636 0.016 1 876 88 91 VAL HB H 1.806 0.014 1 877 88 91 VAL HG1 H 0.773 0.018 2 878 88 91 VAL HG2 H 0.965 0.004 2 879 88 91 VAL C C 176.094 0.000 1 880 88 91 VAL CA C 64.275 0.090 1 881 88 91 VAL CB C 31.855 0.018 1 882 88 91 VAL CG1 C 20.897 0.000 2 883 88 91 VAL CG2 C 22.460 0.000 2 884 88 91 VAL N N 119.452 0.047 1 885 89 92 TYR H H 8.788 0.024 1 886 89 92 TYR HA H 4.328 0.023 1 887 89 92 TYR HB2 H 2.287 0.019 2 888 89 92 TYR HB3 H 2.870 0.011 2 889 89 92 TYR HD1 H 6.964 0.004 1 890 89 92 TYR HD2 H 6.977 0.034 1 891 89 92 TYR HE1 H 7.076 0.006 1 892 89 92 TYR HE2 H 7.076 0.006 1 893 89 92 TYR HH H 8.661 0.000 1 894 89 92 TYR C C 176.140 0.000 1 895 89 92 TYR CA C 60.806 0.008 1 896 89 92 TYR CB C 40.777 0.030 1 897 89 92 TYR CD1 C 133.932 0.044 1 898 89 92 TYR CD2 C 133.932 0.044 1 899 89 92 TYR N N 126.426 0.097 1 900 90 93 ILE H H 8.226 0.028 1 901 90 93 ILE HA H 4.361 0.013 1 902 90 93 ILE HB H 1.268 0.011 1 903 90 93 ILE HG2 H 0.407 0.030 1 904 90 93 ILE HD1 H 0.125 0.033 1 905 90 93 ILE C C 175.437 0.000 1 906 90 93 ILE CA C 59.100 0.145 1 907 90 93 ILE CB C 40.398 0.012 1 908 90 93 ILE CG2 C 18.170 0.000 1 909 90 93 ILE CD1 C 11.247 0.000 1 910 90 93 ILE N N 118.419 0.100 1 911 91 94 ALA H H 9.301 0.025 1 912 91 94 ALA HA H 4.670 0.025 1 913 91 94 ALA HB H 1.338 0.008 1 914 91 94 ALA C C 178.278 0.000 1 915 91 94 ALA CA C 50.512 0.014 1 916 91 94 ALA CB C 20.738 0.060 1 917 91 94 ALA N N 131.576 0.092 1 918 92 95 THR H H 9.054 0.062 1 919 92 95 THR HA H 4.251 0.025 1 920 92 95 THR HB H 4.052 0.037 1 921 92 95 THR HG2 H 0.925 0.027 1 922 92 95 THR C C 174.291 0.000 1 923 92 95 THR CA C 62.982 0.029 1 924 92 95 THR CB C 69.151 0.010 1 925 92 95 THR CG2 C 23.381 0.000 1 926 92 95 THR N N 119.648 0.171 1 927 93 96 VAL H H 8.910 0.041 1 928 93 96 VAL HA H 4.347 0.022 1 929 93 96 VAL HB H 1.558 0.008 1 930 93 96 VAL HG1 H 0.733 0.035 1 931 93 96 VAL C C 174.104 0.000 1 932 93 96 VAL CA C 59.253 0.001 1 933 93 96 VAL CB C 31.152 0.090 1 934 93 96 VAL CG1 C 20.457 0.000 1 935 93 96 VAL N N 131.767 0.101 1 936 94 97 PRO HA H 4.051 0.020 1 937 94 97 PRO HB2 H 2.222 0.000 2 938 94 97 PRO HB3 H 2.057 0.000 2 939 94 97 PRO HD2 H 4.104 0.008 2 940 94 97 PRO HD3 H 3.818 0.000 2 941 94 97 PRO CA C 64.560 0.000 1 942 94 97 PRO CB C 31.581 0.024 1 943 94 97 PRO CD C 51.282 0.039 1 944 95 98 LYS H H 8.933 0.356 1 945 95 98 LYS HA H 3.778 0.026 1 946 95 98 LYS HB2 H 1.887 0.036 2 947 95 98 LYS HB3 H 2.187 0.031 2 948 95 98 LYS HG2 H 1.332 0.000 1 949 95 98 LYS C C 176.839 0.000 1 950 95 98 LYS CA C 59.085 0.025 1 951 95 98 LYS CB C 30.790 0.101 1 952 95 98 LYS N N 116.627 0.464 1 953 96 99 ARG H H 7.989 0.014 1 954 96 99 ARG HA H 4.556 0.058 1 955 96 99 ARG HB2 H 1.177 0.029 2 956 96 99 ARG HB3 H 1.664 0.047 2 957 96 99 ARG HG2 H 0.741 0.020 1 958 96 99 ARG HD2 H 3.232 0.000 1 959 96 99 ARG HE H 8.723 0.001 1 960 96 99 ARG C C 176.271 0.000 1 961 96 99 ARG CA C 56.823 0.053 1 962 96 99 ARG CB C 33.674 0.056 1 963 96 99 ARG CG C 26.877 0.000 1 964 96 99 ARG CD C 42.896 0.057 1 965 96 99 ARG N N 117.484 0.137 1 966 96 99 ARG NE N 86.411 0.021 1 967 97 100 GLY H H 7.831 0.025 1 968 97 100 GLY HA2 H 3.182 0.034 2 969 97 100 GLY HA3 H 4.715 0.025 2 970 97 100 GLY C C 171.969 0.000 1 971 97 100 GLY CA C 45.800 0.023 1 972 97 100 GLY N N 106.011 0.198 1 973 98 101 TYR H H 9.136 0.058 1 974 98 101 TYR HA H 5.507 0.019 1 975 98 101 TYR HB2 H 2.729 0.023 2 976 98 101 TYR HB3 H 3.040 0.017 2 977 98 101 TYR HD1 H 6.907 0.000 1 978 98 101 TYR HD2 H 6.898 0.012 1 979 98 101 TYR HE1 H 6.628 0.004 1 980 98 101 TYR HE2 H 6.628 0.004 1 981 98 101 TYR C C 174.476 0.000 1 982 98 101 TYR CA C 56.964 0.000 1 983 98 101 TYR CB C 44.521 0.034 1 984 98 101 TYR CD1 C 133.336 0.054 1 985 98 101 TYR CD2 C 133.336 0.054 1 986 98 101 TYR CE1 C 117.966 0.039 1 987 98 101 TYR CE2 C 117.966 0.039 1 988 98 101 TYR N N 124.194 0.510 1 989 99 102 LYS H H 8.875 0.051 1 990 99 102 LYS HA H 5.035 0.020 1 991 99 102 LYS HB2 H 1.468 0.017 2 992 99 102 LYS HB3 H 1.405 0.017 2 993 99 102 LYS HG2 H 0.744 0.027 2 994 99 102 LYS HG3 H 1.107 0.002 2 995 99 102 LYS HE2 H 2.767 0.005 1 996 99 102 LYS C C 174.660 0.000 1 997 99 102 LYS CA C 55.001 0.178 1 998 99 102 LYS CB C 38.650 0.040 1 999 99 102 LYS N N 120.282 0.156 1 1000 100 103 LEU H H 9.715 0.008 1 1001 100 103 LEU HA H 4.808 0.040 1 1002 100 103 LEU HB2 H 1.387 0.020 2 1003 100 103 LEU HB3 H 2.024 0.019 2 1004 100 103 LEU HG H 0.754 0.020 1 1005 100 103 LEU HD1 H 0.835 0.030 1 1006 100 103 LEU C C 178.417 0.000 1 1007 100 103 LEU CA C 54.940 0.086 1 1008 100 103 LEU CB C 43.155 0.040 1 1009 100 103 LEU N N 129.538 0.164 1 1010 101 104 MET H H 8.707 0.008 1 1011 101 104 MET HA H 4.791 0.044 1 1012 101 104 MET HB2 H 1.824 0.006 2 1013 101 104 MET HB3 H 2.271 0.030 2 1014 101 104 MET HE H 1.946 0.000 1 1015 101 104 MET C C 176.956 0.000 1 1016 101 104 MET CA C 54.803 0.038 1 1017 101 104 MET CB C 32.210 0.009 1 1018 101 104 MET CE C 15.525 0.000 1 1019 101 104 MET N N 124.887 0.058 1 1020 102 105 VAL H H 6.512 0.011 1 1021 102 105 VAL HA H 4.646 0.005 1 1022 102 105 VAL HB H 1.881 0.019 1 1023 102 105 VAL HG1 H 0.369 0.010 2 1024 102 105 VAL HG2 H 0.674 0.044 2 1025 102 105 VAL C C 173.037 0.000 1 1026 102 105 VAL CA C 57.660 0.003 1 1027 102 105 VAL CB C 31.874 0.043 1 1028 102 105 VAL CG1 C 20.749 0.000 2 1029 102 105 VAL CG2 C 19.114 0.000 2 1030 102 105 VAL N N 108.909 0.050 1 1031 103 106 PRO HA H 4.417 0.041 1 1032 103 106 PRO HB2 H 2.249 0.000 2 1033 103 106 PRO HB3 H 1.750 0.000 2 1034 103 106 PRO HD2 H 3.449 0.004 2 1035 103 106 PRO HD3 H 3.715 0.000 2 1036 103 106 PRO CA C 62.629 0.000 1 1037 103 106 PRO CB C 32.321 0.011 1 1038 103 106 PRO CD C 50.781 0.014 1 1039 104 107 VAL H H 8.241 0.011 1 1040 104 107 VAL HA H 5.059 0.011 1 1041 104 107 VAL HB H 1.762 0.005 1 1042 104 107 VAL HG1 H 0.987 0.017 2 1043 104 107 VAL HG2 H 0.571 0.033 2 1044 104 107 VAL C C 176.154 0.000 1 1045 104 107 VAL CA C 59.756 0.018 1 1046 104 107 VAL CB C 35.073 0.063 1 1047 104 107 VAL CG1 C 21.932 0.058 2 1048 104 107 VAL CG2 C 22.230 0.048 2 1049 104 107 VAL N N 120.018 0.077 1 1050 105 108 ILE H H 8.418 0.012 1 1051 105 108 ILE HA H 4.162 0.009 1 1052 105 108 ILE HB H 1.384 0.038 1 1053 105 108 ILE HG12 H 0.930 0.030 2 1054 105 108 ILE HG13 H 0.917 0.019 2 1055 105 108 ILE HG2 H 0.456 0.030 1 1056 105 108 ILE HD1 H 0.797 0.000 1 1057 105 108 ILE C C 174.229 0.000 1 1058 105 108 ILE CA C 60.047 0.055 1 1059 105 108 ILE CB C 41.424 0.076 1 1060 105 108 ILE CG1 C 225.841 0.068 1 1061 105 108 ILE CG2 C 17.248 0.027 1 1062 105 108 ILE CD1 C 12.988 0.000 1 1063 105 108 ILE N N 126.197 0.114 1 1064 106 109 TRP H H 8.577 0.010 1 1065 106 109 TRP HA H 4.443 0.024 1 1066 106 109 TRP HB2 H 2.941 0.020 2 1067 106 109 TRP HB3 H 3.348 0.018 2 1068 106 109 TRP HD1 H 7.158 0.023 1 1069 106 109 TRP HE1 H 9.705 0.009 1 1070 106 109 TRP HE3 H 7.758 0.020 1 1071 106 109 TRP HZ2 H 6.941 0.015 1 1072 106 109 TRP HZ3 H 6.906 0.001 1 1073 106 109 TRP C C 176.294 0.000 1 1074 106 109 TRP CA C 56.930 0.072 1 1075 106 109 TRP CB C 29.304 0.056 1 1076 106 109 TRP CD1 C 127.361 0.004 1 1077 106 109 TRP CE3 C 121.663 0.029 1 1078 106 109 TRP CZ2 C 113.547 0.038 1 1079 106 109 TRP CZ3 C 121.533 0.145 1 1080 106 109 TRP N N 127.443 0.042 1 1081 106 109 TRP NE1 N 128.607 0.050 1 1082 107 110 TYR H H 9.119 0.017 1 1083 107 110 TYR HA H 4.694 0.009 1 1084 107 110 TYR HB2 H 2.335 0.000 1 1085 107 110 TYR HD1 H 6.868 0.011 1 1086 107 110 TYR HD2 H 6.868 0.011 1 1087 107 110 TYR HE1 H 6.546 0.000 1 1088 107 110 TYR HE2 H 6.546 0.000 1 1089 107 110 TYR HH H 6.916 0.000 1 1090 107 110 TYR CD1 C 133.221 0.000 1 1091 107 110 TYR CD2 C 133.221 0.000 1 1092 107 110 TYR N N 124.737 0.046 1 1093 108 111 SER CA C 62.694 0 1 1094 108 111 SER CB C 61.078 0 1 1095 109 112 GLU H H 8.359 0.02 1 1096 109 112 GLU CA C 56.254 0 1 1097 109 112 GLU CB C 31.762 0 1 1098 109 112 GLU N N 120.936 0.242 1 1099 110 113 GLU H H 8.372 0.014 1 1100 110 113 GLU CA C 55.522 0 1 1101 110 113 GLU CB C 29.72 0 1 1102 110 113 GLU N N 121.336 0.181 1 1103 111 114 GLU H H 8.261 0.025 1 1104 111 114 GLU CA C 57.046 0 1 1105 111 114 GLU CB C 29.956 0 1 1106 111 114 GLU N N 121.384 0.144 1 1107 112 115 GLY H H 8.382 0.014 1 1108 112 115 GLY CA C 45.38 0 1 1109 112 115 GLY N N 109.224 0.238 1 1110 113 116 GLU H H 8.069 0.015 1 1111 113 116 GLU CA C 56.992 0 1 1112 113 116 GLU CB C 30.053 0 1 1113 113 116 GLU N N 120.282 0.118 1 1114 114 117 GLU H H 8.543 0.02 1 1115 114 117 GLU N N 120.857 0.208 1 1116 115 118 ILE H H 8.726 0.008 1 1117 115 118 ILE N N 122.488 0.083 1 1118 116 119 MET H H 7.803 0.004 1 1119 116 119 MET N N 119.099 0.069 1 1120 117 120 LEU CA C 55.138 0 1 1121 117 120 LEU CB C 42.072 0 1 1122 118 121 SER H H 8.091 0.011 1 1123 118 121 SER CA C 58.04 0 1 1124 118 121 SER CB C 63.809 0 1 1125 118 121 SER N N 115.927 0.154 1 1126 119 122 SER H H 8.099 0.012 1 1127 119 122 SER CA C 56.189 0 1 1128 119 122 SER CB C 63.072 0 1 1129 119 122 SER N N 118.683 0.117 1 1130 122 125 PRO CA C 62.486 0 1 1131 122 125 PRO CB C 31.5 0 1 1132 123 126 ILE H H 8.126 0.014 1 1133 123 126 ILE CA C 58.471 0 1 1134 123 126 ILE CB C 38.294 0 1 1135 123 126 ILE N N 122.38 0.091 1 1136 124 127 PRO CA C 62.985 0 1 1137 124 127 PRO CB C 31.703 0 1 1138 125 128 GLU H H 8.374 0.007 1 1139 125 128 GLU CA C 56.304 0 1 1140 125 128 GLU CB C 30.027 0 1 1141 125 128 GLU N N 121.179 0.072 1 1142 126 129 ALA H H 8.247 0.01 1 1143 126 129 ALA CA C 51.975 0 1 1144 126 129 ALA CB C 18.908 0 1 1145 126 129 ALA N N 125.615 0.123 1 1146 127 130 VAL H H 8.098 0.009 1 1147 127 130 VAL CA C 59.477 0 1 1148 127 130 VAL CB C 32.185 0 1 1149 127 130 VAL N N 121.379 0.116 1 1150 128 131 PRO CA C 62.867 0 1 1151 128 131 PRO CB C 31.726 0 1 1152 129 132 ALA H H 8.403 0.008 1 1153 129 132 ALA CA C 52.258 0 1 1154 129 132 ALA CB C 18.862 0 1 1155 129 132 ALA N N 124.912 0.064 1 1156 130 133 THR H H 8.06 0.007 1 1157 130 133 THR CA C 61.439 0 1 1158 130 133 THR CB C 69.536 0 1 1159 130 133 THR N N 112.839 0.082 1 1160 131 134 ASP H H 8.249 0.008 1 1161 131 134 ASP CA C 53.884 0 1 1162 131 134 ASP CB C 40.777 0 1 1163 131 134 ASP N N 122.26 0.085 1 1164 132 135 SER H H 8.117 0.008 1 1165 132 135 SER CA C 56.141 0 1 1166 132 135 SER CB C 63.179 0 1 1167 132 135 SER N N 116.892 0.095 1 1168 135 138 HIS CA C 58.991 0 1 1169 135 138 HIS CB C 31.581 0 1 1170 136 139 SER H H 8.261 0.008 1 1171 136 139 SER CA C 58.151 0 1 1172 136 139 SER CB C 63.342 0 1 1173 136 139 SER N N 115.285 0.089 1 1174 137 140 LEU H H 8.226 0.011 1 1175 137 140 LEU CA C 55.158 0 1 1176 137 140 LEU CB C 42.107 0 1 1177 137 140 LEU N N 123.705 0.101 1 1178 138 141 ASN H H 8.324 0.011 1 1179 138 141 ASN CA C 52.976 0 1 1180 138 141 ASN CB C 38.186 0 1 1181 138 141 ASN N N 119.406 0.091 1 1182 139 142 ILE H H 7.957 0.008 1 1183 139 142 ILE CA C 61.094 0 1 1184 139 142 ILE CB C 38.257 0 1 1185 139 142 ILE N N 120.995 0.143 1 1186 140 143 GLN H H 8.364 0.005 1 1187 140 143 GLN CA C 55.692 0 1 1188 140 143 GLN CB C 28.979 0 1 1189 140 143 GLN N N 123.732 0.088 1 1190 141 144 ASN H H 8.4 0.013 1 1191 141 144 ASN CA C 53.215 0 1 1192 141 144 ASN CB C 38.566 0 1 1193 141 144 ASN N N 120.33 0.124 1 1194 142 145 THR H H 8.047 0.013 1 1195 142 145 THR CA C 61.422 0 1 1196 142 145 THR CB C 69.594 0 1 1197 142 145 THR N N 114.496 0.09 1 1198 143 146 ALA H H 8.244 0.006 1 1199 143 146 ALA CA C 52.127 0 1 1200 143 146 ALA CB C 18.887 0 1 1201 143 146 ALA N N 126.504 0.172 1 1202 144 147 THR H H 8.106 0.012 1 1203 144 147 THR CA C 59.524 0 1 1204 144 147 THR CB C 69.442 0 1 1205 144 147 THR N N 116.737 0.102 1 1206 146 149 PRO CA C 63.008 0 1 1207 146 149 PRO CB C 31.563 0 1 1208 147 150 GLU H H 8.505 0.008 1 1209 147 150 GLU CA C 56.559 0 1 1210 147 150 GLU CB C 29.7 0 1 1211 147 150 GLU N N 120.599 0.074 1 1212 148 151 GLN H H 8.3 0.007 1 1213 148 151 GLN CA C 55.065 0 1 1214 148 151 GLN CB C 29.253 0 1 1215 148 151 GLN N N 121.304 0.103 1 1216 149 152 SER H H 8.285 0.011 1 1217 149 152 SER CA C 56.021 0 1 1218 149 152 SER CB C 63.199 0 1 1219 149 152 SER N N 118.523 0.114 1 1220 150 153 PRO CA C 63.18 0 1 1221 150 153 PRO CB C 31.142 0 1 1222 151 154 VAL CA C 61.931 0 1 1223 151 154 VAL CB C 32.685 0 1 1224 152 155 LYS H H 8.24 0.023 1 1225 152 155 LYS CA C 55.995 0 1 1226 152 155 LYS CB C 32.558 0 1 1227 152 155 LYS N N 123.495 0.228 1 1228 153 156 SER H H 8.196 0.018 1 1229 153 156 SER CA C 57.959 0 1 1230 153 156 SER CB C 63.523 0 1 1231 153 156 SER N N 116.557 0.123 1 1232 154 157 LYS H H 8.164 0.02 1 1233 154 157 LYS CA C 56.428 0 1 1234 154 157 LYS CB C 32.635 0 1 1235 154 157 LYS N N 123.066 0.088 1 1236 155 158 ARG H H 8.131 0.021 1 1237 155 158 ARG CA C 55.979 0 1 1238 155 158 ARG CB C 30.642 0 1 1239 155 158 ARG N N 121.969 0.11 1 1240 156 159 PHE H H 8.212 0.012 1 1241 156 159 PHE CA C 57.284 0 1 1242 156 159 PHE CB C 39.265 0 1 1243 156 159 PHE N N 121.152 0.145 1 1244 157 160 THR H H 7.977 0.008 1 1245 157 160 THR CA C 61.284 0 1 1246 157 160 THR CB C 69.727 0 1 1247 157 160 THR N N 115.434 0.114 1 1248 158 161 THR H H 7.957 0.019 1 1249 158 161 THR CA C 61.318 0 1 1250 158 161 THR CB C 69.588 0 1 1251 158 161 THR N N 115.937 0.075 1 1252 159 162 PHE H H 7.696 0.017 1 1253 159 162 PHE CA C 59.131 0 1 1254 159 162 PHE CB C 39.898 0 1 1255 159 162 PHE N N 126.898 0.112 1 stop_ save_