data_16523 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments and heteronuclear NOEs for pfColA ; _BMRB_accession_number 16523 _BMRB_flat_file_name bmr16523.str _Entry_type original _Submission_date 2009-09-28 _Accession_date 2009-09-28 _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 'Ibanez de Opakua' Alain . . 2 Diercks Tammo . . 3 Viguera 'Ana Rosa' . . 4 Blanco Francisco J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 429 "13C chemical shifts" 576 "15N chemical shifts" 207 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-20 update BMRB 'complete entry citation' 2009-12-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment and backbone dynamics of the pore-forming domain of colicin A.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19941091 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Ibanez de Opakua' Alain . . 2 Diercks Tammo . . 3 Viguera Ana R. . 4 Blanco Francisco J. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 4 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 33 _Page_last 36 _Year 2010 _Details . loop_ _Keyword dynamics 'NMR assignment' pfColA stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'pfColA monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'pfColA monomer' $pfColA stop_ _System_molecular_weight 22050 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details monomer save_ ######################## # Monomeric polymers # ######################## save_pfColA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pfColA _Molecular_mass 22050 _Mol_thiol_state 'not present' loop_ _Biological_function 'pore formation' toxin stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 206 _Mol_residue_sequence ; MEVAEKAKDERELLEKTSEL IAGMGDKIGEHLGDKYKAIA KDIADNIKNFQGKTIRSFDD AMASLNKITANPAMKINKAD RDALVNAWKHVDAQDMANKL GNLSKAFKVADVVMKVEKVR EKSIEGYETGNWGPLMLEVE SWVLSGIASSVALGIFSATL GAYALSLGVPAIAVGIAGIL LAAVVGALIDDKFADALNNE IIRPAH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 VAL 4 ALA 5 GLU 6 LYS 7 ALA 8 LYS 9 ASP 10 GLU 11 ARG 12 GLU 13 LEU 14 LEU 15 GLU 16 LYS 17 THR 18 SER 19 GLU 20 LEU 21 ILE 22 ALA 23 GLY 24 MET 25 GLY 26 ASP 27 LYS 28 ILE 29 GLY 30 GLU 31 HIS 32 LEU 33 GLY 34 ASP 35 LYS 36 TYR 37 LYS 38 ALA 39 ILE 40 ALA 41 LYS 42 ASP 43 ILE 44 ALA 45 ASP 46 ASN 47 ILE 48 LYS 49 ASN 50 PHE 51 GLN 52 GLY 53 LYS 54 THR 55 ILE 56 ARG 57 SER 58 PHE 59 ASP 60 ASP 61 ALA 62 MET 63 ALA 64 SER 65 LEU 66 ASN 67 LYS 68 ILE 69 THR 70 ALA 71 ASN 72 PRO 73 ALA 74 MET 75 LYS 76 ILE 77 ASN 78 LYS 79 ALA 80 ASP 81 ARG 82 ASP 83 ALA 84 LEU 85 VAL 86 ASN 87 ALA 88 TRP 89 LYS 90 HIS 91 VAL 92 ASP 93 ALA 94 GLN 95 ASP 96 MET 97 ALA 98 ASN 99 LYS 100 LEU 101 GLY 102 ASN 103 LEU 104 SER 105 LYS 106 ALA 107 PHE 108 LYS 109 VAL 110 ALA 111 ASP 112 VAL 113 VAL 114 MET 115 LYS 116 VAL 117 GLU 118 LYS 119 VAL 120 ARG 121 GLU 122 LYS 123 SER 124 ILE 125 GLU 126 GLY 127 TYR 128 GLU 129 THR 130 GLY 131 ASN 132 TRP 133 GLY 134 PRO 135 LEU 136 MET 137 LEU 138 GLU 139 VAL 140 GLU 141 SER 142 TRP 143 VAL 144 LEU 145 SER 146 GLY 147 ILE 148 ALA 149 SER 150 SER 151 VAL 152 ALA 153 LEU 154 GLY 155 ILE 156 PHE 157 SER 158 ALA 159 THR 160 LEU 161 GLY 162 ALA 163 TYR 164 ALA 165 LEU 166 SER 167 LEU 168 GLY 169 VAL 170 PRO 171 ALA 172 ILE 173 ALA 174 VAL 175 GLY 176 ILE 177 ALA 178 GLY 179 ILE 180 LEU 181 LEU 182 ALA 183 ALA 184 VAL 185 VAL 186 GLY 187 ALA 188 LEU 189 ILE 190 ASP 191 ASP 192 LYS 193 PHE 194 ALA 195 ASP 196 ALA 197 LEU 198 ASN 199 ASN 200 GLU 201 ILE 202 ILE 203 ARG 204 PRO 205 ALA 206 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 1COL "Refined Structure Of The Pore-Forming Domain Of Colicin A At 2.4 Angstroms Resolution" 99.03 204 100.00 100.00 1.57e-140 EMBL CAA25503 "unnamed protein product [Citrobacter freundii]" 100.00 592 100.00 100.00 2.08e-139 GB AAA23592 "colicin A, partial [Escherichia coli]" 99.03 204 100.00 100.00 1.57e-140 GB AAA72879 "unknown [Escherichia coli]" 100.00 592 100.00 100.00 2.08e-139 GB AEB52312 "putative colicin immunity protein [Citrobacter freundii]" 100.00 592 100.00 100.00 2.24e-139 GB EJF21491 "colicin-a [Citrobacter sp. A1]" 100.00 592 100.00 100.00 2.08e-139 GB EKU32045 "Colicin A [Citrobacter sp. L17]" 100.00 592 100.00 100.00 2.08e-139 PRF 1003181A "colicin A 20kd fragment" 100.00 207 100.00 100.00 3.38e-142 REF NP_040393 "unknown [Escherichia coli]" 100.00 592 100.00 100.00 2.08e-139 REF WP_008323639 "MULTISPECIES: colicin A [Enterobacteriaceae]" 100.00 592 100.00 100.00 2.08e-139 REF WP_014164031 "colicin immunity protein [Citrobacter freundii]" 100.00 592 100.00 100.00 2.24e-139 REF YP_004933729 "putative colicin immunity protein [Citrobacter freundii]" 100.00 592 100.00 100.00 2.24e-139 SP P04480 "RecName: Full=Colicin-A" 100.00 592 100.00 100.00 2.08e-139 SP Q47108 "RecName: Full=Colicin-A" 99.03 204 100.00 100.00 1.57e-140 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic _Details $pfColA 'Citrobacter freundii' 546 Bacteria . Citrobacter freundii CA31 caa 'The C-terminal pore forming domain of the full colicin A' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $pfColA 'recombinant technology' . Escherichia coli BL21 DE3 pBAT4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM AcONa buffer pH 4.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pfColA 330 uM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '50 mM AcONa buffer pH 4.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pfColA 1 mM '[U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'data analysis' 'peak picking' stop_ _Details . save_ save_MARS _Saveframe_category software _Name MARS _Version 1.1.3 loop_ _Vendor _Address _Electronic_address 'Markus Zweckstetter' . . 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 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)HA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)HA' _Sample_label $sample_1 save_ save_3D_HN(COCA)HA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)HA' _Sample_label $sample_1 save_ save_3D_NNH-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NNH-NOESY' _Sample_label $sample_1 save_ save_2D_15N_{1H}_saturated_NOE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N {1H} saturated NOE' _Sample_label $sample_2 save_ save_2D_15N_{1H}_non-saturated_NOE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N {1H} non-saturated NOE' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50 mM AcONa' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . 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 . . . 1.000000000 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 $TOPSPIN $SPARKY $MARS stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D HN(CO)CACB' '3D HNCA' '3D HN(CO)CA' '3D HN(CA)HA' '3D HN(COCA)HA' '3D NNH-NOESY' 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 'pfColA monomer' _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 MET C C 172.163 0.12 1 2 1 1 MET CA C 55.159 0.47 1 3 1 1 MET CB C 33.002 0.47 1 4 2 2 GLU H H 8.912 0.01 1 5 2 2 GLU HA H 4.485 0.01 1 6 2 2 GLU C C 176.281 0.12 1 7 2 2 GLU CA C 56.158 0.47 1 8 2 2 GLU CB C 30.284 0.47 1 9 2 2 GLU N N 124.788 0.16 1 10 3 3 VAL H H 8.526 0.01 1 11 3 3 VAL HA H 4.028 0.01 1 12 3 3 VAL C C 176.565 0.12 1 13 3 3 VAL CA C 63.326 0.47 1 14 3 3 VAL CB C 32.555 0.47 1 15 3 3 VAL N N 122.574 0.16 1 16 4 4 ALA H H 8.553 0.01 1 17 4 4 ALA HA H 4.298 0.01 1 18 4 4 ALA C C 178.806 0.12 1 19 4 4 ALA CA C 53.520 0.47 1 20 4 4 ALA CB C 18.929 0.47 1 21 4 4 ALA N N 126.810 0.16 1 22 5 5 GLU H H 8.334 0.01 1 23 5 5 GLU HA H 4.153 0.01 1 24 5 5 GLU C C 177.224 0.12 1 25 5 5 GLU CA C 57.980 0.47 1 26 5 5 GLU CB C 29.610 0.47 1 27 5 5 GLU N N 120.332 0.16 1 28 6 6 LYS H H 8.139 0.01 1 29 6 6 LYS HA H 4.171 0.01 1 30 6 6 LYS C C 178.155 0.12 1 31 6 6 LYS CA C 58.392 0.47 1 32 6 6 LYS CB C 32.559 0.47 1 33 6 6 LYS N N 120.803 0.16 1 34 7 7 ALA H H 8.100 0.01 1 35 7 7 ALA HA H 4.199 0.01 1 36 7 7 ALA C C 179.589 0.12 1 37 7 7 ALA CA C 54.492 0.47 1 38 7 7 ALA CB C 18.422 0.47 1 39 7 7 ALA N N 122.307 0.16 1 40 8 8 LYS H H 7.983 0.01 1 41 8 8 LYS HA H 4.095 0.01 1 42 8 8 LYS C C 178.653 0.12 1 43 8 8 LYS CA C 59.362 0.47 1 44 8 8 LYS CB C 32.417 0.47 1 45 8 8 LYS N N 119.853 0.16 1 46 9 9 ASP H H 8.263 0.01 1 47 9 9 ASP HA H 4.423 0.01 1 48 9 9 ASP C C 178.199 0.12 1 49 9 9 ASP CA C 56.906 0.47 1 50 9 9 ASP CB C 39.838 0.47 1 51 9 9 ASP N N 120.779 0.16 1 52 10 10 GLU H H 8.199 0.01 1 53 10 10 GLU HA H 3.914 0.01 1 54 10 10 GLU C C 177.740 0.12 1 55 10 10 GLU CA C 59.647 0.47 1 56 10 10 GLU CB C 30.035 0.47 1 57 10 10 GLU N N 121.142 0.16 1 58 11 11 ARG H H 8.114 0.01 1 59 11 11 ARG HA H 3.986 0.01 1 60 11 11 ARG C C 179.227 0.12 1 61 11 11 ARG CA C 60.441 0.47 1 62 11 11 ARG CB C 30.109 0.47 1 63 11 11 ARG N N 118.073 0.16 1 64 12 12 GLU H H 8.199 0.01 1 65 12 12 GLU HA H 4.180 0.01 1 66 12 12 GLU C C 177.937 0.12 1 67 12 12 GLU CA C 59.753 0.47 1 68 12 12 GLU CB C 29.796 0.47 1 69 12 12 GLU N N 120.733 0.16 1 70 13 13 LEU H H 8.018 0.01 1 71 13 13 LEU HA H 3.675 0.01 1 72 13 13 LEU C C 180.448 0.12 1 73 13 13 LEU CA C 59.511 0.47 1 74 13 13 LEU CB C 41.149 0.47 1 75 13 13 LEU N N 121.602 0.16 1 76 14 14 LEU H H 8.339 0.01 1 77 14 14 LEU HA H 3.869 0.01 1 78 14 14 LEU C C 179.298 0.12 1 79 14 14 LEU CA C 57.983 0.47 1 80 14 14 LEU CB C 40.695 0.47 1 81 14 14 LEU N N 122.923 0.16 1 82 15 15 GLU H H 8.729 0.01 1 83 15 15 GLU HA H 3.955 0.01 1 84 15 15 GLU C C 180.218 0.12 1 85 15 15 GLU CA C 60.261 0.47 1 86 15 15 GLU CB C 28.518 0.47 1 87 15 15 GLU N N 122.300 0.16 1 88 16 16 LYS H H 8.880 0.01 1 89 16 16 LYS HA H 4.144 0.01 1 90 16 16 LYS C C 180.100 0.12 1 91 16 16 LYS CA C 58.054 0.47 1 92 16 16 LYS CB C 31.745 0.47 1 93 16 16 LYS N N 119.229 0.16 1 94 17 17 THR H H 8.454 0.01 1 95 17 17 THR HA H 3.827 0.01 1 96 17 17 THR C C 176.556 0.12 1 97 17 17 THR CA C 68.786 0.47 1 98 17 17 THR CB C 67.770 0.47 1 99 17 17 THR N N 117.023 0.16 1 100 18 18 SER H H 8.594 0.01 1 101 18 18 SER HA H 3.910 0.01 1 102 18 18 SER C C 175.537 0.12 1 103 18 18 SER CA C 62.459 0.47 1 104 18 18 SER N N 118.347 0.16 1 105 19 19 GLU H H 7.730 0.01 1 106 19 19 GLU HA H 4.089 0.01 1 107 19 19 GLU C C 180.026 0.12 1 108 19 19 GLU CA C 59.236 0.47 1 109 19 19 GLU CB C 29.111 0.47 1 110 19 19 GLU N N 120.727 0.16 1 111 20 20 LEU H H 7.623 0.01 1 112 20 20 LEU HA H 4.207 0.01 1 113 20 20 LEU C C 178.879 0.12 1 114 20 20 LEU CA C 58.482 0.47 1 115 20 20 LEU CB C 42.590 0.47 1 116 20 20 LEU N N 122.286 0.16 1 117 21 21 ILE H H 8.041 0.01 1 118 21 21 ILE HA H 3.838 0.01 1 119 21 21 ILE C C 178.005 0.12 1 120 21 21 ILE CA C 61.218 0.47 1 121 21 21 ILE CB C 34.990 0.47 1 122 21 21 ILE N N 119.024 0.16 1 123 22 22 ALA H H 8.772 0.01 1 124 22 22 ALA HA H 3.872 0.01 1 125 22 22 ALA C C 180.506 0.12 1 126 22 22 ALA CA C 55.709 0.47 1 127 22 22 ALA CB C 17.759 0.47 1 128 22 22 ALA N N 123.717 0.16 1 129 23 23 GLY H H 8.159 0.01 1 130 23 23 GLY HA2 H 3.961 0.01 9 131 23 23 GLY HA3 H 3.961 0.01 9 132 23 23 GLY C C 177.201 0.12 1 133 23 23 GLY CA C 47.047 0.47 1 134 23 23 GLY N N 106.210 0.16 1 135 24 24 MET H H 8.599 0.01 1 136 24 24 MET HA H 3.995 0.01 1 137 24 24 MET C C 178.032 0.12 1 138 24 24 MET CA C 59.472 0.47 1 139 24 24 MET CB C 31.227 0.47 1 140 24 24 MET N N 124.993 0.16 1 141 25 25 GLY H H 8.596 0.01 1 142 25 25 GLY HA2 H 3.794 0.01 9 143 25 25 GLY HA3 H 3.794 0.01 9 144 25 25 GLY C C 175.585 0.12 1 145 25 25 GLY CA C 48.278 0.47 1 146 25 25 GLY N N 107.994 0.16 1 147 26 26 ASP H H 7.860 0.01 1 148 26 26 ASP HA H 4.415 0.01 1 149 26 26 ASP C C 177.981 0.12 1 150 26 26 ASP CA C 57.623 0.47 1 151 26 26 ASP CB C 40.749 0.47 1 152 26 26 ASP N N 121.075 0.16 1 153 27 27 LYS H H 7.898 0.01 1 154 27 27 LYS HA H 4.181 0.01 1 155 27 27 LYS C C 179.660 0.12 1 156 27 27 LYS CA C 58.993 0.47 1 157 27 27 LYS CB C 33.109 0.47 1 158 27 27 LYS N N 119.652 0.16 1 159 28 28 ILE H H 9.160 0.01 1 160 28 28 ILE HA H 3.837 0.01 1 161 28 28 ILE C C 179.639 0.12 1 162 28 28 ILE CA C 64.036 0.47 1 163 28 28 ILE CB C 36.514 0.47 1 164 28 28 ILE N N 119.384 0.16 1 165 29 29 GLY H H 8.508 0.01 1 166 29 29 GLY HA2 H 4.061 0.01 9 167 29 29 GLY HA3 H 4.061 0.01 9 168 29 29 GLY C C 174.922 0.12 1 169 29 29 GLY CA C 46.689 0.47 1 170 29 29 GLY N N 111.639 0.16 1 171 30 30 GLU H H 7.439 0.01 1 172 30 30 GLU HA H 4.044 0.01 1 173 30 30 GLU C C 177.000 0.12 1 174 30 30 GLU CA C 59.282 0.47 1 175 30 30 GLU CB C 29.164 0.47 1 176 30 30 GLU N N 121.280 0.16 1 177 31 31 HIS H H 7.526 0.01 1 178 31 31 HIS HA H 4.754 0.01 1 179 31 31 HIS C C 175.576 0.12 1 180 31 31 HIS CA C 56.399 0.47 1 181 31 31 HIS CB C 29.800 0.47 1 182 31 31 HIS N N 112.239 0.16 1 183 32 32 LEU H H 8.025 0.01 1 184 32 32 LEU HA H 4.419 0.01 1 185 32 32 LEU C C 177.662 0.12 1 186 32 32 LEU CA C 55.225 0.47 1 187 32 32 LEU CB C 44.539 0.47 1 188 32 32 LEU N N 115.950 0.16 1 189 33 33 GLY H H 8.301 0.01 1 190 33 33 GLY HA2 H 4.042 0.01 2 191 33 33 GLY HA3 H 4.669 0.01 2 192 33 33 GLY C C 174.926 0.12 1 193 33 33 GLY CA C 44.690 0.47 1 194 33 33 GLY N N 108.169 0.16 1 195 34 34 ASP H H 8.669 0.01 1 196 34 34 ASP HA H 4.287 0.01 1 197 34 34 ASP C C 179.370 0.12 1 198 34 34 ASP CA C 57.396 0.47 1 199 34 34 ASP CB C 40.619 0.47 1 200 34 34 ASP N N 118.197 0.16 1 201 35 35 LYS H H 8.841 0.01 1 202 35 35 LYS HA H 4.200 0.01 1 203 35 35 LYS C C 179.455 0.12 1 204 35 35 LYS CA C 59.077 0.47 1 205 35 35 LYS CB C 31.259 0.47 1 206 35 35 LYS N N 120.174 0.16 1 207 36 36 TYR H H 7.721 0.01 1 208 36 36 TYR HA H 3.847 0.01 1 209 36 36 TYR C C 176.331 0.12 1 210 36 36 TYR CA C 62.392 0.47 1 211 36 36 TYR CB C 39.171 0.47 1 212 36 36 TYR N N 119.443 0.16 1 213 37 37 LYS H H 7.506 0.01 1 214 37 37 LYS HA H 3.571 0.01 1 215 37 37 LYS C C 177.903 0.12 1 216 37 37 LYS CA C 60.567 0.47 1 217 37 37 LYS CB C 32.518 0.47 1 218 37 37 LYS N N 118.021 0.16 1 219 38 38 ALA H H 7.621 0.01 1 220 38 38 ALA HA H 4.060 0.01 1 221 38 38 ALA C C 180.403 0.12 1 222 38 38 ALA CA C 55.152 0.47 1 223 38 38 ALA CB C 18.119 0.47 1 224 38 38 ALA N N 119.015 0.16 1 225 39 39 ILE H H 7.536 0.01 1 226 39 39 ILE HA H 3.899 0.01 1 227 39 39 ILE C C 177.604 0.12 1 228 39 39 ILE CA C 65.124 0.47 1 229 39 39 ILE CB C 38.738 0.47 1 230 39 39 ILE N N 120.958 0.16 1 231 40 40 ALA H H 8.288 0.01 1 232 40 40 ALA HA H 3.474 0.01 1 233 40 40 ALA C C 179.031 0.12 1 234 40 40 ALA CA C 55.386 0.47 1 235 40 40 ALA CB C 17.563 0.47 1 236 40 40 ALA N N 121.190 0.16 1 237 41 41 LYS H H 8.208 0.01 1 238 41 41 LYS HA H 3.846 0.01 1 239 41 41 LYS C C 177.995 0.12 1 240 41 41 LYS CA C 59.518 0.47 1 241 41 41 LYS CB C 31.839 0.47 1 242 41 41 LYS N N 117.311 0.16 1 243 42 42 ASP H H 7.926 0.01 1 244 42 42 ASP HA H 4.603 0.01 1 245 42 42 ASP C C 180.263 0.12 1 246 42 42 ASP CA C 57.066 0.47 1 247 42 42 ASP CB C 40.778 0.47 1 248 42 42 ASP N N 121.906 0.16 1 249 43 43 ILE H H 8.569 0.01 1 250 43 43 ILE HA H 3.001 0.01 1 251 43 43 ILE C C 177.903 0.12 1 252 43 43 ILE CA C 66.835 0.47 1 253 43 43 ILE CB C 37.124 0.47 1 254 43 43 ILE N N 122.884 0.16 1 255 44 44 ALA H H 8.720 0.01 1 256 44 44 ALA HA H 3.733 0.01 1 257 44 44 ALA C C 179.804 0.12 1 258 44 44 ALA CA C 56.204 0.47 1 259 44 44 ALA CB C 18.192 0.47 1 260 44 44 ALA N N 122.407 0.16 1 261 45 45 ASP H H 8.785 0.01 1 262 45 45 ASP HA H 4.412 0.01 1 263 45 45 ASP C C 178.618 0.12 1 264 45 45 ASP CA C 57.569 0.47 1 265 45 45 ASP CB C 40.641 0.47 1 266 45 45 ASP N N 120.573 0.16 1 267 46 46 ASN H H 8.148 0.01 1 268 46 46 ASN HA H 4.508 0.01 1 269 46 46 ASN HD21 H 7.457 0.01 2 270 46 46 ASN HD22 H 7.821 0.01 2 271 46 46 ASN C C 178.683 0.12 1 272 46 46 ASN CA C 57.056 0.47 1 273 46 46 ASN CB C 40.394 0.47 1 274 46 46 ASN N N 118.468 0.16 1 275 46 46 ASN ND2 N 113.718 0.16 1 276 47 47 ILE H H 8.422 0.01 1 277 47 47 ILE HA H 3.436 0.01 1 278 47 47 ILE C C 177.089 0.12 1 279 47 47 ILE CA C 66.472 0.47 1 280 47 47 ILE CB C 38.433 0.47 1 281 47 47 ILE N N 120.442 0.16 1 282 48 48 LYS H H 8.412 0.01 1 283 48 48 LYS HA H 3.669 0.01 1 284 48 48 LYS C C 177.105 0.12 1 285 48 48 LYS CA C 60.162 0.47 1 286 48 48 LYS CB C 32.452 0.47 1 287 48 48 LYS N N 118.307 0.16 1 288 49 49 ASN H H 7.201 0.01 1 289 49 49 ASN HA H 5.090 0.01 1 290 49 49 ASN HD21 H 7.036 0.01 2 291 49 49 ASN HD22 H 7.501 0.01 2 292 49 49 ASN C C 175.597 0.12 1 293 49 49 ASN CA C 53.401 0.47 1 294 49 49 ASN CB C 39.734 0.47 1 295 49 49 ASN N N 112.935 0.16 1 296 49 49 ASN ND2 N 115.450 0.16 1 297 50 50 PHE H H 7.660 0.01 1 298 50 50 PHE HA H 4.154 0.01 1 299 50 50 PHE C C 175.445 0.12 1 300 50 50 PHE CA C 60.352 0.47 1 301 50 50 PHE CB C 41.171 0.47 1 302 50 50 PHE N N 121.390 0.16 1 303 51 51 GLN H H 8.419 0.01 1 304 51 51 GLN HA H 3.882 0.01 1 305 51 51 GLN HE21 H 6.909 0.01 2 306 51 51 GLN HE22 H 7.988 0.01 2 307 51 51 GLN C C 177.246 0.12 1 308 51 51 GLN CA C 59.404 0.47 1 309 51 51 GLN CB C 28.403 0.47 1 310 51 51 GLN N N 118.589 0.16 1 311 51 51 GLN NE2 N 112.183 0.16 1 312 52 52 GLY H H 8.910 0.01 1 313 52 52 GLY HA2 H 3.722 0.01 2 314 52 52 GLY HA3 H 4.217 0.01 2 315 52 52 GLY C C 174.697 0.12 1 316 52 52 GLY CA C 45.091 0.47 1 317 52 52 GLY N N 114.378 0.16 1 318 53 53 LYS H H 7.998 0.01 1 319 53 53 LYS HA H 4.300 0.01 1 320 53 53 LYS C C 175.210 0.12 1 321 53 53 LYS CA C 56.092 0.47 1 322 53 53 LYS CB C 32.034 0.47 1 323 53 53 LYS N N 121.443 0.16 1 324 54 54 THR H H 8.070 0.01 1 325 54 54 THR HA H 4.828 0.01 1 326 54 54 THR C C 175.529 0.12 1 327 54 54 THR CA C 60.480 0.47 1 328 54 54 THR CB C 71.052 0.47 1 329 54 54 THR N N 113.275 0.16 1 330 55 55 ILE H H 8.003 0.01 1 331 55 55 ILE HA H 4.639 0.01 1 332 55 55 ILE C C 176.361 0.12 1 333 55 55 ILE CA C 62.488 0.47 1 334 55 55 ILE CB C 39.771 0.47 1 335 55 55 ILE N N 116.262 0.16 1 336 56 56 ARG H H 8.637 0.01 1 337 56 56 ARG HA H 4.242 0.01 1 338 56 56 ARG C C 175.880 0.12 1 339 56 56 ARG CA C 57.361 0.47 1 340 56 56 ARG CB C 31.198 0.47 1 341 56 56 ARG N N 122.875 0.16 1 342 57 57 SER H H 9.225 0.01 1 343 57 57 SER HA H 4.298 0.01 1 344 57 57 SER C C 173.063 0.12 1 345 57 57 SER CA C 57.940 0.47 1 346 57 57 SER CB C 64.920 0.47 1 347 57 57 SER N N 117.853 0.16 1 348 58 58 PHE H H 8.931 0.01 1 349 58 58 PHE HA H 3.860 0.01 1 350 58 58 PHE C C 176.152 0.12 1 351 58 58 PHE CA C 62.549 0.47 1 352 58 58 PHE CB C 39.703 0.47 1 353 58 58 PHE N N 120.590 0.16 1 354 59 59 ASP H H 8.632 0.01 1 355 59 59 ASP HA H 4.019 0.01 1 356 59 59 ASP C C 179.146 0.12 1 357 59 59 ASP CA C 57.406 0.47 1 358 59 59 ASP CB C 39.872 0.47 1 359 59 59 ASP N N 115.796 0.16 1 360 60 60 ASP H H 7.489 0.01 1 361 60 60 ASP HA H 4.359 0.01 1 362 60 60 ASP C C 178.014 0.12 1 363 60 60 ASP CA C 57.165 0.47 1 364 60 60 ASP CB C 39.710 0.47 1 365 60 60 ASP N N 120.993 0.16 1 366 61 61 ALA H H 8.996 0.01 1 367 61 61 ALA HA H 3.961 0.01 1 368 61 61 ALA C C 180.124 0.12 1 369 61 61 ALA CA C 55.225 0.47 1 370 61 61 ALA CB C 17.975 0.47 1 371 61 61 ALA N N 123.517 0.16 1 372 62 62 MET H H 8.447 0.01 1 373 62 62 MET HA H 4.311 0.01 1 374 62 62 MET C C 178.869 0.12 1 375 62 62 MET CA C 55.543 0.47 1 376 62 62 MET CB C 28.786 0.47 1 377 62 62 MET N N 114.743 0.16 1 378 63 63 ALA H H 7.546 0.01 1 379 63 63 ALA HA H 4.117 0.01 1 380 63 63 ALA C C 181.342 0.12 1 381 63 63 ALA CA C 55.430 0.47 1 382 63 63 ALA CB C 17.480 0.47 1 383 63 63 ALA N N 122.071 0.16 1 384 64 64 SER H H 7.670 0.01 1 385 64 64 SER HA H 4.226 0.01 1 386 64 64 SER C C 175.326 0.12 1 387 64 64 SER CA C 63.056 0.47 1 388 64 64 SER CB C 62.102 0.47 1 389 64 64 SER N N 114.993 0.16 1 390 65 65 LEU H H 8.563 0.01 1 391 65 65 LEU HA H 3.905 0.01 1 392 65 65 LEU C C 179.552 0.12 1 393 65 65 LEU CA C 57.950 0.47 1 394 65 65 LEU CB C 42.391 0.47 1 395 65 65 LEU N N 122.780 0.16 1 396 66 66 ASN H H 9.009 0.01 1 397 66 66 ASN HA H 4.660 0.01 1 398 66 66 ASN HD21 H 6.765 0.01 2 399 66 66 ASN HD22 H 7.391 0.01 2 400 66 66 ASN C C 177.510 0.12 1 401 66 66 ASN CA C 55.105 0.47 1 402 66 66 ASN CB C 38.275 0.47 1 403 66 66 ASN N N 118.390 0.16 1 404 66 66 ASN ND2 N 110.355 0.16 1 405 67 67 LYS H H 7.255 0.01 1 406 67 67 LYS HA H 3.971 0.01 1 407 67 67 LYS C C 177.871 0.12 1 408 67 67 LYS CA C 59.809 0.47 1 409 67 67 LYS CB C 32.875 0.47 1 410 67 67 LYS N N 116.463 0.16 1 411 68 68 ILE H H 7.730 0.01 1 412 68 68 ILE HA H 4.323 0.01 1 413 68 68 ILE C C 177.881 0.12 1 414 68 68 ILE CA C 61.433 0.47 1 415 68 68 ILE CB C 37.589 0.47 1 416 68 68 ILE N N 117.317 0.16 1 417 69 69 THR H H 8.570 0.01 1 418 69 69 THR HA H 3.888 0.01 1 419 69 69 THR C C 176.799 0.12 1 420 69 69 THR CA C 65.220 0.47 1 421 69 69 THR CB C 67.771 0.47 1 422 69 69 THR N N 109.008 0.16 1 423 70 70 ALA H H 7.917 0.01 1 424 70 70 ALA HA H 4.541 0.01 1 425 70 70 ALA C C 177.526 0.12 1 426 70 70 ALA CA C 51.689 0.47 1 427 70 70 ALA CB C 18.443 0.47 1 428 70 70 ALA N N 121.783 0.16 1 429 71 71 ASN H H 7.263 0.01 1 430 71 71 ASN HA H 4.765 0.01 1 431 71 71 ASN HD21 H 6.941 0.01 2 432 71 71 ASN HD22 H 7.946 0.01 2 433 71 71 ASN C C 176.100 0.12 1 434 71 71 ASN CB C 39.217 0.47 1 435 71 71 ASN N N 121.369 0.16 1 436 71 71 ASN ND2 N 114.381 0.16 1 437 72 72 PRO HA H 4.356 0.01 1 438 72 72 PRO C C 177.401 0.12 1 439 72 72 PRO CA C 64.721 0.47 1 440 72 72 PRO CB C 32.069 0.47 1 441 73 73 ALA H H 8.357 0.01 1 442 73 73 ALA HA H 4.285 0.01 1 443 73 73 ALA C C 178.093 0.12 1 444 73 73 ALA CA C 52.828 0.47 1 445 73 73 ALA CB C 18.972 0.47 1 446 73 73 ALA N N 118.139 0.16 1 447 74 74 MET H H 8.087 0.01 1 448 74 74 MET HA H 4.682 0.01 1 449 74 74 MET C C 174.461 0.12 1 450 74 74 MET CA C 53.334 0.47 1 451 74 74 MET CB C 31.128 0.47 1 452 74 74 MET N N 119.298 0.16 1 453 75 75 LYS H H 7.433 0.01 1 454 75 75 LYS HA H 4.433 0.01 1 455 75 75 LYS C C 175.820 0.12 1 456 75 75 LYS CA C 56.058 0.47 1 457 75 75 LYS CB C 33.239 0.47 1 458 75 75 LYS N N 123.982 0.16 1 459 76 76 ILE H H 8.652 0.01 1 460 76 76 ILE HA H 4.333 0.01 1 461 76 76 ILE C C 176.288 0.12 1 462 76 76 ILE CA C 61.022 0.47 1 463 76 76 ILE CB C 39.281 0.47 1 464 76 76 ILE N N 126.152 0.16 1 465 77 77 ASN H H 9.711 0.01 1 466 77 77 ASN HA H 4.739 0.01 1 467 77 77 ASN HD21 H 6.965 0.01 2 468 77 77 ASN HD22 H 7.759 0.01 2 469 77 77 ASN C C 176.167 0.12 1 470 77 77 ASN CA C 53.246 0.47 1 471 77 77 ASN CB C 39.043 0.47 1 472 77 77 ASN N N 128.272 0.16 1 473 77 77 ASN ND2 N 113.392 0.16 1 474 78 78 LYS H H 8.774 0.01 1 475 78 78 LYS HA H 3.898 0.01 1 476 78 78 LYS C C 177.211 0.12 1 477 78 78 LYS CA C 60.513 0.47 1 478 78 78 LYS CB C 32.535 0.47 1 479 78 78 LYS N N 123.224 0.16 1 480 79 79 ALA H H 8.548 0.01 1 481 79 79 ALA HA H 4.163 0.01 1 482 79 79 ALA C C 181.226 0.12 1 483 79 79 ALA CA C 55.178 0.47 1 484 79 79 ALA CB C 18.307 0.47 1 485 79 79 ALA N N 118.774 0.16 1 486 80 80 ASP H H 7.628 0.01 1 487 80 80 ASP C C 176.933 0.12 1 488 80 80 ASP CA C 55.156 0.47 1 489 80 80 ASP CB C 40.621 0.47 1 490 80 80 ASP N N 119.150 0.16 1 491 81 81 ARG H H 8.297 0.01 1 492 81 81 ARG HA H 3.622 0.01 1 493 81 81 ARG C C 177.986 0.12 1 494 81 81 ARG CA C 60.239 0.47 1 495 81 81 ARG CB C 30.348 0.47 1 496 81 81 ARG N N 120.493 0.16 1 497 82 82 ASP H H 8.867 0.01 1 498 82 82 ASP HA H 4.313 0.01 1 499 82 82 ASP C C 178.700 0.12 1 500 82 82 ASP CA C 57.328 0.47 1 501 82 82 ASP CB C 39.431 0.47 1 502 82 82 ASP N N 117.898 0.16 1 503 83 83 ALA H H 7.641 0.01 1 504 83 83 ALA HA H 4.191 0.01 1 505 83 83 ALA C C 180.862 0.12 1 506 83 83 ALA CA C 55.154 0.47 1 507 83 83 ALA CB C 17.718 0.47 1 508 83 83 ALA N N 121.967 0.16 1 509 84 84 LEU H H 7.920 0.01 1 510 84 84 LEU HA H 4.035 0.01 1 511 84 84 LEU C C 181.136 0.12 1 512 84 84 LEU CA C 57.666 0.47 1 513 84 84 LEU CB C 39.928 0.47 1 514 84 84 LEU N N 120.215 0.16 1 515 85 85 VAL H H 8.907 0.01 1 516 85 85 VAL HA H 3.719 0.01 1 517 85 85 VAL C C 178.173 0.12 1 518 85 85 VAL CA C 67.885 0.47 1 519 85 85 VAL CB C 31.968 0.47 1 520 85 85 VAL N N 123.015 0.16 1 521 86 86 ASN H H 8.746 0.01 1 522 86 86 ASN HA H 4.428 0.01 1 523 86 86 ASN HD21 H 7.084 0.01 2 524 86 86 ASN HD22 H 7.656 0.01 2 525 86 86 ASN C C 178.101 0.12 1 526 86 86 ASN CA C 56.806 0.47 1 527 86 86 ASN CB C 38.009 0.47 1 528 86 86 ASN N N 118.966 0.16 1 529 86 86 ASN ND2 N 113.580 0.16 1 530 87 87 ALA H H 7.866 0.01 1 531 87 87 ALA HA H 4.228 0.01 1 532 87 87 ALA C C 181.458 0.12 1 533 87 87 ALA CA C 55.385 0.47 1 534 87 87 ALA CB C 17.941 0.47 1 535 87 87 ALA N N 121.144 0.16 1 536 88 88 TRP H H 8.075 0.01 1 537 88 88 TRP HA H 4.789 0.01 1 538 88 88 TRP C C 180.248 0.12 1 539 88 88 TRP CA C 60.949 0.47 1 540 88 88 TRP CB C 31.134 0.47 1 541 88 88 TRP N N 120.543 0.16 1 542 89 89 LYS H H 8.986 0.01 1 543 89 89 LYS HA H 4.046 0.01 1 544 89 89 LYS C C 177.982 0.12 1 545 89 89 LYS CA C 59.739 0.47 1 546 89 89 LYS CB C 32.077 0.47 1 547 89 89 LYS N N 119.759 0.16 1 548 90 90 HIS H H 7.508 0.01 1 549 90 90 HIS HA H 4.579 0.01 1 550 90 90 HIS C C 174.487 0.12 1 551 90 90 HIS CA C 56.245 0.47 1 552 90 90 HIS CB C 28.956 0.47 1 553 90 90 HIS N N 113.389 0.16 1 554 91 91 VAL H H 7.596 0.01 1 555 91 91 VAL HA H 3.929 0.01 1 556 91 91 VAL C C 174.882 0.12 1 557 91 91 VAL CA C 64.061 0.47 1 558 91 91 VAL CB C 32.488 0.47 1 559 91 91 VAL N N 122.015 0.16 1 560 92 92 ASP H H 8.893 0.01 1 561 92 92 ASP HA H 4.884 0.01 1 562 92 92 ASP C C 176.050 0.12 1 563 92 92 ASP CA C 52.438 0.47 1 564 92 92 ASP CB C 42.402 0.47 1 565 92 92 ASP N N 129.877 0.16 1 566 93 93 ALA H H 9.178 0.01 1 567 93 93 ALA HA H 3.937 0.01 1 568 93 93 ALA C C 178.621 0.12 1 569 93 93 ALA CA C 55.855 0.47 1 570 93 93 ALA CB C 18.999 0.47 1 571 93 93 ALA N N 129.819 0.16 1 572 94 94 GLN H H 8.250 0.01 1 573 94 94 GLN HA H 3.987 0.01 1 574 94 94 GLN HE21 H 6.915 0.01 2 575 94 94 GLN HE22 H 7.420 0.01 2 576 94 94 GLN C C 178.216 0.12 1 577 94 94 GLN CA C 58.904 0.47 1 578 94 94 GLN CB C 28.430 0.47 1 579 94 94 GLN N N 117.037 0.16 1 580 94 94 GLN NE2 N 113.602 0.16 1 581 95 95 ASP H H 8.207 0.01 1 582 95 95 ASP HA H 4.405 0.01 1 583 95 95 ASP C C 178.694 0.12 1 584 95 95 ASP CA C 57.472 0.47 1 585 95 95 ASP CB C 41.797 0.47 1 586 95 95 ASP N N 121.594 0.16 1 587 96 96 MET H H 8.570 0.01 1 588 96 96 MET HA H 4.166 0.01 1 589 96 96 MET C C 177.983 0.12 1 590 96 96 MET CA C 58.483 0.47 1 591 96 96 MET CB C 32.277 0.47 1 592 96 96 MET N N 118.971 0.16 1 593 97 97 ALA H H 8.633 0.01 1 594 97 97 ALA HA H 3.848 0.01 1 595 97 97 ALA C C 180.212 0.12 1 596 97 97 ALA CA C 55.635 0.47 1 597 97 97 ALA CB C 19.178 0.47 1 598 97 97 ALA N N 120.870 0.16 1 599 98 98 ASN H H 8.425 0.01 1 600 98 98 ASN HA H 4.401 0.01 1 601 98 98 ASN HD21 H 6.989 0.01 2 602 98 98 ASN HD22 H 7.792 0.01 2 603 98 98 ASN C C 178.083 0.12 1 604 98 98 ASN CA C 56.933 0.47 1 605 98 98 ASN CB C 37.804 0.47 1 606 98 98 ASN N N 118.908 0.16 1 607 98 98 ASN ND2 N 111.951 0.16 1 608 99 99 LYS H H 8.247 0.01 1 609 99 99 LYS HA H 3.961 0.01 1 610 99 99 LYS C C 180.402 0.12 1 611 99 99 LYS CA C 59.855 0.47 1 612 99 99 LYS CB C 32.008 0.47 1 613 99 99 LYS N N 122.172 0.16 1 614 100 100 LEU H H 8.226 0.01 1 615 100 100 LEU HA H 3.683 0.01 1 616 100 100 LEU C C 178.877 0.12 1 617 100 100 LEU CA C 57.910 0.47 1 618 100 100 LEU CB C 39.933 0.47 1 619 100 100 LEU N N 119.881 0.16 1 620 101 101 GLY H H 8.213 0.01 1 621 101 101 GLY C C 174.690 0.12 1 622 101 101 GLY CA C 46.700 0.47 1 623 101 101 GLY N N 105.343 0.16 1 624 102 102 ASN H H 7.501 0.01 1 625 102 102 ASN HA H 4.575 0.01 1 626 102 102 ASN HD21 H 6.873 0.01 2 627 102 102 ASN HD22 H 7.501 0.01 2 628 102 102 ASN C C 176.955 0.12 1 629 102 102 ASN CA C 54.308 0.47 1 630 102 102 ASN CB C 38.722 0.47 1 631 102 102 ASN N N 116.615 0.16 1 632 102 102 ASN ND2 N 112.327 0.16 1 633 103 103 LEU H H 7.788 0.01 1 634 103 103 LEU HA H 4.245 0.01 1 635 103 103 LEU C C 177.944 0.12 1 636 103 103 LEU CA C 57.337 0.47 1 637 103 103 LEU CB C 42.471 0.47 1 638 103 103 LEU N N 121.467 0.16 1 639 104 104 SER H H 7.650 0.01 1 640 104 104 SER HA H 4.547 0.01 1 641 104 104 SER C C 175.078 0.12 1 642 104 104 SER CA C 58.193 0.47 1 643 104 104 SER CB C 64.631 0.47 1 644 104 104 SER N N 109.045 0.16 1 645 105 105 LYS H H 9.101 0.01 1 646 105 105 LYS HA H 4.245 0.01 1 647 105 105 LYS C C 178.080 0.12 1 648 105 105 LYS CA C 58.792 0.47 1 649 105 105 LYS N N 128.311 0.16 1 650 106 106 ALA H H 8.464 0.01 1 651 106 106 ALA HA H 4.094 0.01 1 652 106 106 ALA C C 177.805 0.12 1 653 106 106 ALA CA C 53.599 0.47 1 654 106 106 ALA CB C 19.254 0.47 1 655 106 106 ALA N N 122.560 0.16 1 656 107 107 PHE H H 7.666 0.01 1 657 107 107 PHE HA H 4.306 0.01 1 658 107 107 PHE N N 112.472 0.16 1 659 112 112 VAL HA H 3.503 0.01 1 660 112 112 VAL C C 175.901 0.12 1 661 112 112 VAL CA C 66.027 0.47 1 662 113 113 VAL H H 8.140 0.01 1 663 113 113 VAL HA H 3.433 0.01 1 664 113 113 VAL C C 176.998 0.12 1 665 113 113 VAL CA C 67.436 0.47 1 666 113 113 VAL CB C 31.064 0.47 1 667 113 113 VAL N N 121.005 0.16 1 668 114 114 MET H H 7.293 0.01 1 669 114 114 MET HA H 4.284 0.01 1 670 114 114 MET C C 178.645 0.12 1 671 114 114 MET CA C 57.684 0.47 1 672 114 114 MET CB C 31.666 0.47 1 673 114 114 MET N N 117.817 0.16 1 674 115 115 LYS HA H 3.975 0.01 1 675 115 115 LYS C C 178.405 0.12 1 676 115 115 LYS CA C 60.775 0.47 1 677 116 116 VAL H H 8.311 0.01 1 678 116 116 VAL C C 178.189 0.12 1 679 116 116 VAL CA C 67.302 0.47 1 680 116 116 VAL CB C 31.614 0.47 1 681 116 116 VAL N N 119.118 0.16 1 682 117 117 GLU H H 8.552 0.01 1 683 117 117 GLU C C 179.258 0.12 1 684 117 117 GLU CA C 59.188 0.47 1 685 117 117 GLU N N 119.256 0.16 1 686 118 118 LYS HA H 4.196 0.01 1 687 118 118 LYS C C 179.380 0.12 1 688 118 118 LYS CA C 58.348 0.47 1 689 119 119 VAL H H 8.424 0.01 1 690 119 119 VAL HA H 3.397 0.01 1 691 119 119 VAL C C 178.700 0.12 1 692 119 119 VAL CA C 67.126 0.47 1 693 119 119 VAL CB C 31.288 0.47 1 694 119 119 VAL N N 121.750 0.16 1 695 120 120 ARG H H 8.441 0.01 1 696 120 120 ARG C C 177.201 0.12 1 697 120 120 ARG CA C 59.296 0.47 1 698 120 120 ARG CB C 29.229 0.47 1 699 120 120 ARG N N 123.585 0.16 1 700 121 121 GLU H H 8.672 0.01 1 701 121 121 GLU HA H 3.866 0.01 1 702 121 121 GLU C C 180.159 0.12 1 703 121 121 GLU CA C 59.498 0.47 1 704 121 121 GLU CB C 29.804 0.47 1 705 121 121 GLU N N 117.975 0.16 1 706 122 122 LYS H H 8.802 0.01 1 707 122 122 LYS HA H 4.198 0.01 1 708 122 122 LYS C C 179.412 0.12 1 709 122 122 LYS CB C 30.918 0.47 1 710 122 122 LYS N N 116.765 0.16 1 711 123 123 SER H H 7.989 0.01 1 712 123 123 SER HA H 4.326 0.01 1 713 123 123 SER C C 174.549 0.12 1 714 123 123 SER CA C 63.516 0.47 1 715 123 123 SER CB C 61.550 0.47 1 716 123 123 SER N N 122.040 0.16 1 717 124 124 ILE H H 7.625 0.01 1 718 124 124 ILE HA H 3.559 0.01 1 719 124 124 ILE C C 177.134 0.12 1 720 124 124 ILE CA C 67.440 0.47 1 721 124 124 ILE CB C 37.916 0.47 1 722 124 124 ILE N N 122.741 0.16 1 723 125 125 GLU H H 7.555 0.01 1 724 125 125 GLU HA H 4.074 0.01 1 725 125 125 GLU C C 179.799 0.12 1 726 125 125 GLU CA C 59.352 0.47 1 727 125 125 GLU CB C 29.121 0.47 1 728 125 125 GLU N N 117.366 0.16 1 729 126 126 GLY H H 7.411 0.01 1 730 126 126 GLY HA2 H 1.015 0.01 2 731 126 126 GLY HA3 H 2.227 0.01 2 732 126 126 GLY C C 176.365 0.12 1 733 126 126 GLY CA C 45.179 0.47 1 734 126 126 GLY N N 111.201 0.16 1 735 127 127 TYR H H 7.658 0.01 1 736 127 127 TYR HA H 4.232 0.01 1 737 127 127 TYR C C 178.514 0.12 1 738 127 127 TYR CA C 62.421 0.47 1 739 127 127 TYR CB C 39.546 0.47 1 740 127 127 TYR N N 119.919 0.16 1 741 128 128 GLU H H 8.543 0.01 1 742 128 128 GLU HA H 4.144 0.01 1 743 128 128 GLU C C 178.585 0.12 1 744 128 128 GLU CA C 59.181 0.47 1 745 128 128 GLU CB C 29.926 0.47 1 746 128 128 GLU N N 114.950 0.16 1 747 129 129 THR H H 8.086 0.01 1 748 129 129 THR HA H 4.619 0.01 1 749 129 129 THR C C 176.109 0.12 1 750 129 129 THR CA C 61.835 0.47 1 751 129 129 THR CB C 72.883 0.47 1 752 129 129 THR N N 105.027 0.16 1 753 130 130 GLY H H 7.843 0.01 1 754 130 130 GLY HA2 H 3.765 0.01 2 755 130 130 GLY HA3 H 4.252 0.01 2 756 130 130 GLY C C 172.289 0.12 1 757 130 130 GLY CA C 45.487 0.47 1 758 130 130 GLY N N 112.446 0.16 1 759 131 131 ASN H H 7.592 0.01 1 760 131 131 ASN HA H 4.816 0.01 1 761 131 131 ASN HD21 H 7.015 0.01 2 762 131 131 ASN HD22 H 7.446 0.01 2 763 131 131 ASN C C 174.327 0.12 1 764 131 131 ASN CA C 51.209 0.47 1 765 131 131 ASN CB C 37.892 0.47 1 766 131 131 ASN N N 117.709 0.16 1 767 131 131 ASN ND2 N 111.016 0.16 1 768 132 132 TRP H H 9.007 0.01 1 769 132 132 TRP HA H 4.507 0.01 1 770 132 132 TRP C C 175.396 0.12 1 771 132 132 TRP CA C 57.226 0.47 1 772 132 132 TRP CB C 30.153 0.47 1 773 132 132 TRP N N 127.017 0.16 1 774 133 133 GLY H H 8.337 0.01 1 775 133 133 GLY HA2 H 4.278 0.01 9 776 133 133 GLY HA3 H 4.278 0.01 9 777 133 133 GLY C C 174.389 0.12 1 778 133 133 GLY CA C 48.048 0.47 1 779 133 133 GLY N N 107.656 0.16 1 780 134 134 PRO HA H 4.031 0.01 1 781 134 134 PRO C C 179.629 0.12 1 782 134 134 PRO CA C 66.086 0.47 1 783 134 134 PRO CB C 31.727 0.47 1 784 135 135 LEU H H 7.946 0.01 1 785 135 135 LEU HA H 3.811 0.01 1 786 135 135 LEU C C 176.553 0.12 1 787 135 135 LEU CA C 58.505 0.47 1 788 135 135 LEU CB C 41.598 0.47 1 789 135 135 LEU N N 119.716 0.16 1 790 136 136 MET H H 7.660 0.01 1 791 136 136 MET HA H 4.275 0.01 1 792 136 136 MET C C 179.089 0.12 1 793 136 136 MET CA C 56.154 0.47 1 794 136 136 MET CB C 29.242 0.47 1 795 136 136 MET N N 115.344 0.16 1 796 137 137 LEU H H 9.323 0.01 1 797 137 137 LEU HA H 3.662 0.01 1 798 137 137 LEU C C 179.176 0.12 1 799 137 137 LEU CA C 57.199 0.47 1 800 137 137 LEU CB C 41.936 0.47 1 801 137 137 LEU N N 120.051 0.16 1 802 138 138 GLU H H 7.627 0.01 1 803 138 138 GLU HA H 3.776 0.01 1 804 138 138 GLU C C 177.618 0.12 1 805 138 138 GLU CA C 58.840 0.47 1 806 138 138 GLU CB C 28.649 0.47 1 807 138 138 GLU N N 120.069 0.16 1 808 139 139 VAL H H 6.474 0.01 1 809 139 139 VAL HA H 1.781 0.01 1 810 139 139 VAL C C 177.011 0.12 1 811 139 139 VAL CA C 64.079 0.47 1 812 139 139 VAL CB C 30.609 0.47 1 813 139 139 VAL N N 116.651 0.16 1 814 140 140 GLU H H 7.289 0.01 1 815 140 140 GLU HA H 3.877 0.01 1 816 140 140 GLU C C 179.706 0.12 1 817 140 140 GLU CA C 58.409 0.47 1 818 140 140 GLU CB C 26.221 0.47 1 819 140 140 GLU N N 116.634 0.16 1 820 141 141 SER H H 8.469 0.01 1 821 141 141 SER HA H 4.166 0.01 1 822 141 141 SER C C 177.144 0.12 1 823 141 141 SER CA C 61.559 0.47 1 824 141 141 SER CB C 62.493 0.47 1 825 141 141 SER N N 116.687 0.16 1 826 142 142 TRP H H 7.709 0.01 1 827 142 142 TRP HA H 4.803 0.01 1 828 142 142 TRP C C 179.818 0.12 1 829 142 142 TRP CA C 57.700 0.47 1 830 142 142 TRP CB C 28.591 0.47 1 831 142 142 TRP N N 125.519 0.16 1 832 143 143 VAL H H 7.202 0.01 1 833 143 143 VAL HA H 4.795 0.01 1 834 143 143 VAL C C 180.595 0.12 1 835 143 143 VAL CA C 64.538 0.47 1 836 143 143 VAL CB C 32.002 0.47 1 837 143 143 VAL N N 120.115 0.16 1 838 144 144 LEU H H 7.973 0.01 1 839 144 144 LEU HA H 4.302 0.01 1 840 144 144 LEU C C 178.746 0.12 1 841 144 144 LEU CA C 57.481 0.47 1 842 144 144 LEU CB C 41.395 0.47 1 843 144 144 LEU N N 122.352 0.16 1 844 145 145 SER H H 7.855 0.01 1 845 145 145 SER HA H 4.588 0.01 1 846 145 145 SER C C 174.443 0.12 1 847 145 145 SER CA C 59.310 0.47 1 848 145 145 SER CB C 63.846 0.47 1 849 145 145 SER N N 112.780 0.16 1 850 146 146 GLY H H 7.897 0.01 1 851 146 146 GLY HA2 H 3.745 0.01 2 852 146 146 GLY HA3 H 4.565 0.01 2 853 146 146 GLY C C 174.693 0.12 1 854 146 146 GLY CA C 45.143 0.47 1 855 146 146 GLY N N 108.252 0.16 1 856 147 147 ILE H H 7.658 0.01 1 857 147 147 ILE HA H 4.164 0.01 1 858 147 147 ILE C C 175.494 0.12 1 859 147 147 ILE CA C 60.224 0.47 1 860 147 147 ILE CB C 37.176 0.47 1 861 147 147 ILE N N 121.922 0.16 1 862 148 148 ALA H H 8.693 0.01 1 863 148 148 ALA HA H 4.359 0.01 1 864 148 148 ALA C C 178.964 0.12 1 865 148 148 ALA CA C 52.870 0.47 1 866 148 148 ALA CB C 19.367 0.47 1 867 148 148 ALA N N 128.892 0.16 1 868 149 149 SER H H 9.027 0.01 1 869 149 149 SER HA H 4.280 0.01 1 870 149 149 SER C C 175.793 0.12 1 871 149 149 SER CA C 64.790 0.47 1 872 149 149 SER N N 119.032 0.16 1 873 150 150 SER H H 8.690 0.01 1 874 150 150 SER HA H 4.133 0.01 1 875 150 150 SER C C 175.181 0.12 1 876 150 150 SER CA C 61.501 0.47 1 877 150 150 SER CB C 62.570 0.47 1 878 150 150 SER N N 114.241 0.16 1 879 151 151 VAL H H 6.696 0.01 1 880 151 151 VAL HA H 3.626 0.01 1 881 151 151 VAL C C 177.413 0.12 1 882 151 151 VAL CA C 65.909 0.47 1 883 151 151 VAL CB C 31.712 0.47 1 884 151 151 VAL N N 122.780 0.16 1 885 152 152 ALA H H 8.625 0.01 1 886 152 152 ALA HA H 4.329 0.01 1 887 152 152 ALA C C 178.628 0.12 1 888 152 152 ALA CA C 56.166 0.47 1 889 152 152 ALA CB C 19.241 0.47 1 890 152 152 ALA N N 122.279 0.16 1 891 153 153 LEU H H 8.807 0.01 1 892 153 153 LEU HA H 3.990 0.01 1 893 153 153 LEU C C 180.646 0.12 1 894 153 153 LEU CA C 57.943 0.47 1 895 153 153 LEU CB C 41.875 0.47 1 896 153 153 LEU N N 116.593 0.16 1 897 154 154 GLY H H 8.736 0.01 1 898 154 154 GLY HA2 H 3.773 0.01 9 899 154 154 GLY HA3 H 3.773 0.01 9 900 154 154 GLY C C 173.893 0.12 1 901 154 154 GLY CA C 47.456 0.47 1 902 154 154 GLY N N 109.913 0.16 1 903 155 155 ILE H H 9.269 0.01 1 904 155 155 ILE HA H 3.771 0.01 1 905 155 155 ILE C C 178.864 0.12 1 906 155 155 ILE CA C 66.498 0.47 1 907 155 155 ILE CB C 38.528 0.47 1 908 155 155 ILE N N 121.624 0.16 1 909 156 156 PHE H H 8.767 0.01 1 910 156 156 PHE HA H 4.457 0.01 1 911 156 156 PHE C C 176.293 0.12 1 912 156 156 PHE CA C 61.475 0.47 1 913 156 156 PHE CB C 41.429 0.47 1 914 156 156 PHE N N 120.339 0.16 1 915 157 157 SER H H 8.821 0.01 1 916 157 157 SER HA H 3.818 0.01 1 917 157 157 SER C C 176.106 0.12 1 918 157 157 SER CA C 62.791 0.47 1 919 157 157 SER N N 112.297 0.16 1 920 158 158 ALA H H 9.210 0.01 1 921 158 158 ALA HA H 4.073 0.01 1 922 158 158 ALA C C 179.009 0.12 1 923 158 158 ALA CA C 55.409 0.47 1 924 158 158 ALA CB C 19.334 0.47 1 925 158 158 ALA N N 123.532 0.16 1 926 159 159 THR H H 7.835 0.01 1 927 159 159 THR HA H 4.021 0.01 1 928 159 159 THR C C 176.359 0.12 1 929 159 159 THR CA C 68.153 0.47 1 930 159 159 THR N N 114.822 0.16 1 931 160 160 LEU H H 7.607 0.01 1 932 160 160 LEU HA H 4.133 0.01 1 933 160 160 LEU C C 179.584 0.12 1 934 160 160 LEU CA C 58.373 0.47 1 935 160 160 LEU CB C 41.421 0.47 1 936 160 160 LEU N N 118.999 0.16 1 937 161 161 GLY H H 9.052 0.01 1 938 161 161 GLY HA2 H 3.345 0.01 2 939 161 161 GLY HA3 H 3.730 0.01 2 940 161 161 GLY C C 174.088 0.12 1 941 161 161 GLY CA C 47.275 0.47 1 942 161 161 GLY N N 107.811 0.16 1 943 162 162 ALA H H 8.896 0.01 1 944 162 162 ALA HA H 4.042 0.01 1 945 162 162 ALA C C 181.437 0.12 1 946 162 162 ALA CA C 55.380 0.47 1 947 162 162 ALA CB C 17.679 0.47 1 948 162 162 ALA N N 124.167 0.16 1 949 163 163 TYR H H 8.079 0.01 1 950 163 163 TYR HA H 3.703 0.01 1 951 163 163 TYR C C 177.760 0.12 1 952 163 163 TYR CA C 60.526 0.47 1 953 163 163 TYR CB C 37.416 0.47 1 954 163 163 TYR N N 119.785 0.16 1 955 164 164 ALA H H 8.352 0.01 1 956 164 164 ALA HA H 3.495 0.01 1 957 164 164 ALA C C 179.532 0.12 1 958 164 164 ALA CA C 54.840 0.47 1 959 164 164 ALA CB C 18.145 0.47 1 960 164 164 ALA N N 123.176 0.16 1 961 165 165 LEU H H 8.250 0.01 1 962 165 165 LEU HA H 3.865 0.01 1 963 165 165 LEU C C 177.740 0.12 1 964 165 165 LEU CA C 57.231 0.47 1 965 165 165 LEU CB C 42.391 0.47 1 966 165 165 LEU N N 115.755 0.16 1 967 166 166 SER H H 7.371 0.01 1 968 166 166 SER HA H 4.354 0.01 1 969 166 166 SER C C 174.628 0.12 1 970 166 166 SER CA C 58.513 0.47 1 971 166 166 SER CB C 64.260 0.47 1 972 166 166 SER N N 113.311 0.16 1 973 167 167 LEU H H 6.796 0.01 1 974 167 167 LEU HA H 3.763 0.01 1 975 167 167 LEU C C 177.979 0.12 1 976 167 167 LEU CA C 56.085 0.47 1 977 167 167 LEU CB C 43.831 0.47 1 978 167 167 LEU N N 120.822 0.16 1 979 168 168 GLY H H 9.085 0.01 1 980 168 168 GLY HA2 H 4.486 0.01 9 981 168 168 GLY HA3 H 4.486 0.01 9 982 168 168 GLY C C 174.271 0.12 1 983 168 168 GLY CA C 45.497 0.47 1 984 168 168 GLY N N 112.922 0.16 1 985 169 169 VAL H H 6.438 0.01 1 986 169 169 VAL HA H 4.590 0.01 1 987 169 169 VAL C C 179.193 0.12 1 988 169 169 VAL CA C 58.736 0.47 1 989 169 169 VAL CB C 30.265 0.47 1 990 169 169 VAL N N 111.984 0.16 1 991 170 170 PRO HA H 4.311 0.01 1 992 170 170 PRO C C 176.346 0.12 1 993 170 170 PRO CA C 63.331 0.47 1 994 170 170 PRO CB C 32.460 0.47 1 995 171 171 ALA H H 8.300 0.01 1 996 171 171 ALA HA H 3.524 0.01 1 997 171 171 ALA C C 179.659 0.12 1 998 171 171 ALA CA C 55.820 0.47 1 999 171 171 ALA CB C 18.645 0.47 1 1000 171 171 ALA N N 123.597 0.16 1 1001 172 172 ILE H H 8.402 0.01 1 1002 172 172 ILE HA H 3.798 0.01 1 1003 172 172 ILE C C 178.089 0.12 1 1004 172 172 ILE CA C 64.135 0.47 1 1005 172 172 ILE CB C 36.983 0.47 1 1006 172 172 ILE N N 116.983 0.16 1 1007 173 173 ALA H H 7.119 0.01 1 1008 173 173 ALA HA H 4.027 0.01 1 1009 173 173 ALA C C 178.431 0.12 1 1010 173 173 ALA CA C 54.962 0.47 1 1011 173 173 ALA CB C 17.148 0.47 1 1012 173 173 ALA N N 123.209 0.16 1 1013 174 174 VAL H H 7.883 0.01 1 1014 174 174 VAL HA H 3.329 0.01 1 1015 174 174 VAL C C 177.991 0.12 1 1016 174 174 VAL CA C 66.606 0.47 1 1017 174 174 VAL CB C 31.125 0.47 1 1018 174 174 VAL N N 118.933 0.16 1 1019 175 175 GLY H H 7.976 0.01 1 1020 175 175 GLY HA2 H 4.018 0.01 9 1021 175 175 GLY HA3 H 4.018 0.01 9 1022 175 175 GLY C C 175.361 0.12 1 1023 175 175 GLY CA C 47.278 0.47 1 1024 175 175 GLY N N 106.044 0.16 1 1025 176 176 ILE H H 7.707 0.01 1 1026 176 176 ILE HA H 3.599 0.01 1 1027 176 176 ILE C C 177.826 0.12 1 1028 176 176 ILE CA C 64.847 0.47 1 1029 176 176 ILE CB C 37.384 0.47 1 1030 176 176 ILE N N 121.960 0.16 1 1031 177 177 ALA H H 8.285 0.01 1 1032 177 177 ALA HA H 4.242 0.01 1 1033 177 177 ALA C C 181.182 0.12 1 1034 177 177 ALA CA C 55.380 0.47 1 1035 177 177 ALA CB C 17.867 0.47 1 1036 177 177 ALA N N 120.960 0.16 1 1037 178 178 GLY H H 8.824 0.01 1 1038 178 178 GLY HA2 H 3.572 0.01 9 1039 178 178 GLY HA3 H 3.572 0.01 9 1040 178 178 GLY C C 178.005 0.12 1 1041 178 178 GLY CA C 47.566 0.47 1 1042 178 178 GLY N N 105.373 0.16 1 1043 179 179 ILE H H 8.774 0.01 1 1044 179 179 ILE HA H 3.678 0.01 1 1045 179 179 ILE C C 176.821 0.12 1 1046 179 179 ILE CA C 66.530 0.47 1 1047 179 179 ILE CB C 38.052 0.47 1 1048 179 179 ILE N N 128.418 0.16 1 1049 180 180 LEU H H 8.579 0.01 1 1050 180 180 LEU HA H 3.743 0.01 1 1051 180 180 LEU C C 178.950 0.12 1 1052 180 180 LEU CA C 57.361 0.47 1 1053 180 180 LEU CB C 40.865 0.47 1 1054 180 180 LEU N N 119.621 0.16 1 1055 181 181 LEU H H 8.429 0.01 1 1056 181 181 LEU HA H 3.864 0.01 1 1057 181 181 LEU C C 177.988 0.12 1 1058 181 181 LEU CA C 57.807 0.47 1 1059 181 181 LEU CB C 42.072 0.47 1 1060 181 181 LEU N N 118.644 0.16 1 1061 182 182 ALA H H 7.502 0.01 1 1062 182 182 ALA HA H 3.629 0.01 1 1063 182 182 ALA C C 178.600 0.12 1 1064 182 182 ALA CA C 55.016 0.47 1 1065 182 182 ALA CB C 18.018 0.47 1 1066 182 182 ALA N N 118.952 0.16 1 1067 183 183 ALA H H 8.488 0.01 1 1068 183 183 ALA HA H 3.823 0.01 1 1069 183 183 ALA C C 179.682 0.12 1 1070 183 183 ALA CA C 54.761 0.47 1 1071 183 183 ALA CB C 19.477 0.47 1 1072 183 183 ALA N N 119.377 0.16 1 1073 184 184 VAL H H 8.403 0.01 1 1074 184 184 VAL HA H 3.797 0.01 1 1075 184 184 VAL C C 176.083 0.12 1 1076 184 184 VAL CA C 65.666 0.47 1 1077 184 184 VAL CB C 31.751 0.47 1 1078 184 184 VAL N N 115.437 0.16 1 1079 185 185 VAL H H 7.830 0.01 1 1080 185 185 VAL HA H 3.594 0.01 1 1081 185 185 VAL C C 178.534 0.12 1 1082 185 185 VAL CA C 66.799 0.47 1 1083 185 185 VAL CB C 32.053 0.47 1 1084 185 185 VAL N N 117.602 0.16 1 1085 186 186 GLY H H 8.191 0.01 1 1086 186 186 GLY C C 175.833 0.12 1 1087 186 186 GLY CA C 47.398 0.47 1 1088 186 186 GLY N N 104.210 0.16 1 1089 187 187 ALA H H 7.839 0.01 1 1090 187 187 ALA HA H 4.030 0.01 1 1091 187 187 ALA C C 178.810 0.12 1 1092 187 187 ALA CA C 55.207 0.47 1 1093 187 187 ALA CB C 18.543 0.47 1 1094 187 187 ALA N N 121.754 0.16 1 1095 188 188 LEU H H 7.099 0.01 1 1096 188 188 LEU HA H 4.119 0.01 1 1097 188 188 LEU C C 176.295 0.12 1 1098 188 188 LEU CA C 56.062 0.47 1 1099 188 188 LEU CB C 42.823 0.47 1 1100 188 188 LEU N N 113.240 0.16 1 1101 189 189 ILE H H 7.716 0.01 1 1102 189 189 ILE HA H 4.258 0.01 1 1103 189 189 ILE C C 175.603 0.12 1 1104 189 189 ILE CA C 63.751 0.47 1 1105 189 189 ILE CB C 41.291 0.47 1 1106 189 189 ILE N N 116.884 0.16 1 1107 190 190 ASP H H 8.931 0.01 1 1108 190 190 ASP HA H 4.504 0.01 1 1109 190 190 ASP C C 174.959 0.12 1 1110 190 190 ASP CA C 55.290 0.47 1 1111 190 190 ASP CB C 44.700 0.47 1 1112 190 190 ASP N N 117.084 0.16 1 1113 191 191 ASP H H 9.041 0.01 1 1114 191 191 ASP HA H 4.483 0.01 1 1115 191 191 ASP C C 175.677 0.12 1 1116 191 191 ASP CA C 56.994 0.47 1 1117 191 191 ASP CB C 43.007 0.47 1 1118 191 191 ASP N N 128.485 0.16 1 1119 192 192 LYS H H 9.339 0.01 1 1120 192 192 LYS HA H 4.063 0.01 1 1121 192 192 LYS C C 179.346 0.12 1 1122 192 192 LYS CA C 58.416 0.47 1 1123 192 192 LYS CB C 30.803 0.47 1 1124 192 192 LYS N N 115.680 0.16 1 1125 193 193 PHE H H 7.206 0.01 1 1126 193 193 PHE HA H 4.292 0.01 1 1127 193 193 PHE C C 176.847 0.12 1 1128 193 193 PHE CA C 61.888 0.47 1 1129 193 193 PHE CB C 37.972 0.47 1 1130 193 193 PHE N N 119.205 0.16 1 1131 194 194 ALA H H 8.121 0.01 1 1132 194 194 ALA HA H 4.056 0.01 1 1133 194 194 ALA C C 179.193 0.12 1 1134 194 194 ALA CA C 55.269 0.47 1 1135 194 194 ALA CB C 18.681 0.47 1 1136 194 194 ALA N N 124.008 0.16 1 1137 195 195 ASP H H 6.969 0.01 1 1138 195 195 ASP HA H 4.397 0.01 1 1139 195 195 ASP C C 177.797 0.12 1 1140 195 195 ASP CA C 57.234 0.47 1 1141 195 195 ASP CB C 39.450 0.47 1 1142 195 195 ASP N N 116.211 0.16 1 1143 196 196 ALA H H 7.977 0.01 1 1144 196 196 ALA HA H 4.235 0.01 1 1145 196 196 ALA C C 180.192 0.12 1 1146 196 196 ALA CA C 55.498 0.47 1 1147 196 196 ALA CB C 18.065 0.47 1 1148 196 196 ALA N N 122.068 0.16 1 1149 197 197 LEU H H 8.323 0.01 1 1150 197 197 LEU HA H 3.915 0.01 1 1151 197 197 LEU C C 179.667 0.12 1 1152 197 197 LEU CA C 58.332 0.47 1 1153 197 197 LEU CB C 43.001 0.47 1 1154 197 197 LEU N N 118.317 0.16 1 1155 198 198 ASN H H 8.245 0.01 1 1156 198 198 ASN HA H 4.608 0.01 1 1157 198 198 ASN HD21 H 6.294 0.01 2 1158 198 198 ASN HD22 H 7.679 0.01 2 1159 198 198 ASN C C 177.007 0.12 1 1160 198 198 ASN CA C 55.922 0.47 1 1161 198 198 ASN CB C 38.330 0.47 1 1162 198 198 ASN N N 118.709 0.16 1 1163 198 198 ASN ND2 N 107.616 0.16 1 1164 199 199 ASN H H 8.590 0.01 1 1165 199 199 ASN HA H 4.560 0.01 1 1166 199 199 ASN HD21 H 7.036 0.01 2 1167 199 199 ASN HD22 H 7.536 0.01 2 1168 199 199 ASN C C 177.092 0.12 1 1169 199 199 ASN CA C 55.428 0.47 1 1170 199 199 ASN CB C 38.936 0.47 1 1171 199 199 ASN N N 114.811 0.16 1 1172 199 199 ASN ND2 N 112.675 0.16 1 1173 200 200 GLU H H 8.440 0.01 1 1174 200 200 GLU HA H 4.649 0.01 1 1175 200 200 GLU C C 176.431 0.12 1 1176 200 200 GLU CA C 56.719 0.47 1 1177 200 200 GLU CB C 30.411 0.47 1 1178 200 200 GLU N N 113.547 0.16 1 1179 201 201 ILE H H 7.513 0.01 1 1180 201 201 ILE HA H 4.381 0.01 1 1181 201 201 ILE C C 175.980 0.12 1 1182 201 201 ILE CA C 60.770 0.47 1 1183 201 201 ILE CB C 37.946 0.47 1 1184 201 201 ILE N N 115.946 0.16 1 1185 202 202 ILE H H 8.080 0.01 1 1186 202 202 ILE HA H 3.865 0.01 1 1187 202 202 ILE C C 175.845 0.12 1 1188 202 202 ILE CA C 63.515 0.47 1 1189 202 202 ILE CB C 38.151 0.47 1 1190 202 202 ILE N N 120.276 0.16 1 1191 203 203 ARG H H 8.059 0.01 1 1192 203 203 ARG HA H 4.591 0.01 1 1193 203 203 ARG C C 173.712 0.12 1 1194 203 203 ARG CA C 54.558 0.47 1 1195 203 203 ARG CB C 30.325 0.47 1 1196 203 203 ARG N N 122.467 0.16 1 1197 204 204 PRO HA H 4.455 0.01 1 1198 204 204 PRO C C 176.720 0.12 1 1199 204 204 PRO CA C 63.218 0.47 1 1200 204 204 PRO CB C 32.091 0.47 1 1201 205 205 ALA H H 8.345 0.01 1 1202 205 205 ALA HA H 4.290 0.01 1 1203 205 205 ALA C C 176.910 0.12 1 1204 205 205 ALA CA C 52.638 0.47 1 1205 205 205 ALA CB C 19.384 0.47 1 1206 205 205 ALA N N 124.607 0.16 1 1207 206 206 HIS H H 7.954 0.01 1 1208 206 206 HIS HA H 4.602 0.01 1 1209 206 206 HIS C C 178.623 0.12 1 1210 206 206 HIS CA C 56.727 0.47 1 1211 206 206 HIS CB C 30.125 0.47 1 1212 206 206 HIS N N 121.778 0.16 1 stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $TOPSPIN $SPARKY stop_ loop_ _Experiment_label '2D 15N {1H} saturated NOE' '2D 15N {1H} non-saturated NOE' stop_ loop_ _Sample_label . . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name 'pfColA monomer' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 GLU -0.2799 0.0011 3 VAL -0.0366 0.0010 4 ALA 0.2016 0.0016 5 GLU 0.4200 0.0023 6 LYS 0.5897 0.0034 7 ALA 0.5985 0.0039 8 LYS 0.7019 0.0046 9 ASP 0.7424 0.0099 10 GLU 0.7968 0.0047 11 ARG 0.7923 0.0072 12 GLU 0.8053 0.0073 13 LEU 0.8026 0.0045 14 LEU 0.8877 0.0109 15 GLU 0.8307 0.0068 16 LYS 0.8362 0.0107 17 THR 0.8378 0.0079 18 SER 0.7947 0.0050 19 GLU 0.7997 0.0084 20 LEU 0.8756 0.0084 21 ILE 0.8224 0.0119 22 ALA 0.8412 0.0089 23 GLY 0.8365 0.0084 24 MET 0.8654 0.0096 25 GLY 0.8058 0.0149 26 ASP 0.8402 0.0052 27 LYS 0.8135 0.0107 28 ILE 0.8304 0.0117 29 GLY 0.8361 0.0104 30 GLU 0.8240 0.0074 31 HIS 0.7080 0.0083 32 LEU 0.7764 0.0096 33 GLY 0.7705 0.0078 34 ASP 0.8254 0.0061 35 LYS 0.8179 0.0083 36 TYR 0.7892 0.0078 37 LYS 0.8433 0.0101 38 ALA 0.8294 0.0049 39 ILE 0.8304 0.0053 40 ALA 0.8495 0.0074 41 LYS 0.8146 0.0070 42 ASP 0.8086 0.0052 43 ILE 0.8863 0.0053 44 ALA 0.8224 0.0071 45 ASP 0.8095 0.0068 46 ASN 0.8251 0.0064 47 ILE 0.8118 0.0086 48 LYS 0.8189 0.0076 49 ASN 0.8371 0.0066 50 PHE 0.8026 0.0065 51 GLN 0.7669 0.0045 52 GLY 0.7154 0.0078 53 LYS 0.7787 0.0041 54 THR 0.7709 0.0055 55 ILE 0.7468 0.0094 56 ARG 0.8354 0.0146 57 SER 0.8191 0.0067 58 PHE 0.8389 0.0078 59 ASP 0.8485 0.0061 60 ASP 0.8309 0.0050 61 ALA 0.8577 0.0065 62 MET 0.8586 0.0069 63 ALA 0.8396 0.0050 64 SER 0.8169 0.0053 65 LEU 0.8112 0.0044 66 ASN 0.8610 0.0070 67 LYS 0.8075 0.0070 68 ILE 0.7886 0.0084 69 THR 0.8239 0.0081 71 ASN 0.7250 0.0056 73 ALA 0.7588 0.0051 74 MET 0.7099 0.0062 75 LYS 0.3726 0.0034 76 ILE 0.5360 0.0050 77 ASN 0.7419 0.0069 78 LYS 0.7840 0.0081 79 ALA 0.7704 0.0064 80 ASP 0.8300 0.0107 81 ARG 0.8751 0.0092 82 ASP 0.8411 0.0080 83 ALA 0.7780 0.0075 84 LEU 0.8159 0.0103 85 VAL 0.8620 0.0125 86 ASN 0.8231 0.0089 87 ALA 0.8420 0.0052 89 LYS 0.8171 0.0092 90 HIS 0.8120 0.0071 91 VAL 0.8343 0.0039 92 ASP 0.7915 0.0088 93 ALA 0.8153 0.0071 94 GLN 0.7938 0.0053 95 ASP 0.7916 0.0068 96 MET 0.8198 0.0082 97 ALA 0.8378 0.0064 98 ASN 0.8143 0.0066 99 LYS 0.8011 0.0088 100 LEU 0.8132 0.0091 101 GLY 0.7772 0.0151 102 ASN 0.7647 0.0063 103 LEU 0.7749 0.0070 104 SER 0.7599 0.0072 105 LYS 0.7978 0.0162 106 ALA 0.7748 0.0085 107 PHE 0.8131 0.0241 113 VAL 0.7972 0.0034 114 MET 0.7502 0.0072 116 VAL 0.8483 0.0193 117 GLU 0.7818 0.0280 119 VAL 0.8476 0.0095 120 ARG 0.8376 0.0159 121 GLU 0.8122 0.0214 122 LYS 0.8265 0.0057 123 SER 0.8074 0.0050 124 ILE 0.8168 0.0077 125 GLU 0.8256 0.0097 126 GLY 0.8533 0.0086 127 TYR 0.8357 0.0070 128 GLU 0.8082 0.0067 129 THR 0.8209 0.0090 130 GLY 0.8224 0.0078 131 ASN 0.8307 0.0059 132 TRP 0.8164 0.0088 133 GLY 0.8466 0.0088 135 LEU 0.8085 0.0066 136 MET 0.8523 0.0085 137 LEU 0.8543 0.0088 138 GLU 0.8267 0.0053 139 VAL 0.8514 0.0075 140 GLU 0.8105 0.0077 141 SER 0.8341 0.0063 142 TRP 0.8311 0.0055 143 VAL 0.7758 0.0068 144 LEU 0.7816 0.0064 145 SER 0.7455 0.0046 146 GLY 0.7283 0.0058 147 ILE 0.7382 0.0071 148 ALA 0.7897 0.0065 149 SER 0.7701 0.0065 150 SER 0.8180 0.0066 151 VAL 0.8256 0.0075 152 ALA 0.8530 0.0079 153 LEU 0.8546 0.0130 154 GLY 0.8794 0.0090 155 ILE 0.8557 0.0099 156 PHE 0.8682 0.0108 157 SER 0.8438 0.0107 158 ALA 0.8487 0.0112 159 THR 0.8622 0.0079 160 LEU 0.8206 0.0111 161 GLY 0.8647 0.0100 162 ALA 0.8214 0.0105 163 TYR 0.8532 0.0117 164 ALA 0.8785 0.0101 165 LEU 0.8123 0.0120 166 SER 0.8010 0.0078 167 LEU 0.8276 0.0123 168 GLY 0.7904 0.0180 169 VAL 0.5267 0.0151 171 ALA 0.7925 0.0079 172 ILE 0.8243 0.0075 173 ALA 0.7864 0.0086 174 VAL 0.8037 0.0112 175 GLY 0.8424 0.0142 176 ILE 0.7707 0.0112 177 ALA 0.8141 0.0055 178 GLY 0.8741 0.0229 179 ILE 0.9164 0.0388 180 LEU 0.8362 0.0175 182 ALA 0.8449 0.0163 183 ALA 0.8417 0.0074 184 VAL 0.8746 0.0099 185 VAL 0.8566 0.0186 186 GLY 0.8347 0.0170 187 ALA 0.8844 0.0110 188 LEU 0.8267 0.0070 189 ILE 0.8488 0.0091 190 ASP 0.8431 0.0078 191 ASP 0.8121 0.0082 192 LYS 0.8271 0.0083 193 PHE 0.8137 0.0078 194 ALA 0.8098 0.0072 195 ASP 0.7861 0.0058 196 ALA 0.7864 0.0051 197 LEU 0.8560 0.0081 198 ASN 0.8077 0.0077 199 ASN 0.8197 0.0080 200 GLU 0.8016 0.0095 201 ILE 0.8170 0.0103 202 ILE 0.7011 0.0076 203 ARG 0.6186 0.0047 205 ALA 0.4221 0.0019 206 HIS 0.1242 0.0010 stop_ save_