data_5762 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The alternatively spliced PDZ2 domain of PTP-BL, PDZ2as ; _BMRB_accession_number 5762 _BMRB_flat_file_name bmr5762.str _Entry_type original _Submission_date 2003-04-07 _Accession_date 2003-04-07 _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 Walma Tine . . 2 Aelen Jan . . 3 Oostendorp M. . . 4 Vuister Geerten W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 H_exchange_protection_factors 1 H_exch_rates 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 535 "13C chemical shifts" 297 "15N chemical shifts" 108 "coupling constants" 58 "T1 relaxation values" 88 "T2 relaxation values" 86 "residual dipolar couplings" 66 "H exchange protection factors" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-11 update BMRB 'T1 and T2 units changed from s to s-1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Closed Binding Pocket and Global Destabilization Modify the Binding Properties of an Alternatively Spliced Form of the Second PDZ Domain of PTP-BL ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14725761 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Walma Tine . . 2 Aelen Jan . . 3 Nabuurs S. B. . 4 Oostendorp Marlies . . 5 'van den Berk' L. . . 6 Hendriks W. . . 7 Vuister Geerten W. . stop_ _Journal_abbreviation 'Structure (Cambridge, MA, U. S.)' _Journal_volume 12 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11 _Page_last 20 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_PDZ2-AS _Saveframe_category molecular_system _Mol_system_name PDZ2-AS _Abbreviation_common PDZ2-AS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PDZ2-AS $PDZ2-AS stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PDZ2-AS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Second PDZ Domain from PTP-BL' _Name_variant 'insert VLFDK between 1373-1374' _Abbreviation_common PDZ2-AS _Molecular_mass 10355 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; KPGDTFEVELAKTDGSLGIS VTVLFDKGGVNTSVRHGGIY VKAIIPKGAAESDGRIHKGD RVLAVNGVSLEGATHKQAVE TLRNTGQVVHLLLEKGQVP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 LYS 2 10 PRO 3 11 GLY 4 12 ASP 5 13 THR 6 14 PHE 7 15 GLU 8 16 VAL 9 17 GLU 10 18 LEU 11 19 ALA 12 20 LYS 13 21 THR 14 22 ASP 15 23 GLY 16 24 SER 17 25 LEU 18 26 GLY 19 27 ILE 20 28 SER 21 29 VAL 22 30 THR 23 31 VAL 24 32 LEU 25 33 PHE 26 34 ASP 27 35 LYS 28 36 GLY 29 37 GLY 30 38 VAL 31 39 ASN 32 40 THR 33 41 SER 34 42 VAL 35 43 ARG 36 44 HIS 37 45 GLY 38 46 GLY 39 47 ILE 40 48 TYR 41 49 VAL 42 50 LYS 43 51 ALA 44 52 ILE 45 53 ILE 46 54 PRO 47 55 LYS 48 56 GLY 49 57 ALA 50 58 ALA 51 59 GLU 52 60 SER 53 61 ASP 54 62 GLY 55 63 ARG 56 64 ILE 57 65 HIS 58 66 LYS 59 67 GLY 60 68 ASP 61 69 ARG 62 70 VAL 63 71 LEU 64 72 ALA 65 73 VAL 66 74 ASN 67 75 GLY 68 76 VAL 69 77 SER 70 78 LEU 71 79 GLU 72 80 GLY 73 81 ALA 74 82 THR 75 83 HIS 76 84 LYS 77 85 GLN 78 86 ALA 79 87 VAL 80 88 GLU 81 89 THR 82 90 LEU 83 91 ARG 84 92 ASN 85 93 THR 86 94 GLY 87 95 GLN 88 96 VAL 89 97 VAL 90 98 HIS 91 99 LEU 92 100 LEU 93 101 LEU 94 102 GLU 95 103 LYS 96 104 GLY 97 105 GLN 98 106 VAL 99 107 PRO stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1OZI 'The Alternatively Spliced Pdz2 Domain Of Ptp-Bl' 100.00 99 100.00 100.00 6.68e-49 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant _Gene_mnemonic _Details $PDZ2-AS Mouse 10090 Eukaryota Metazoa Mus musculus 'Alternative splice variant of PDZ2' PDZ2 '5 residues (VLFDK) inserted below beta-2 strand' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $PDZ2-AS 'recombinant technology' 'E. coli' Escherichia coli 'BL21 Codon Plus(DE3) RIL competent' plasmid pGEX-2T 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 $PDZ2-AS 1.4 mM '[U-2H; U-15N; U-13C]' K2HPO4/KH2PO4 50 mM . KCl 50 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ2-AS 1.1 mM '[U-2H; U-15N]' CH3COO- 50 mM . KCl 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.8 0.05 n/a pressure 1 . atm temperature 298 0.1 K stop_ save_ save_condition_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 3.5 0.05 n/a pressure 1 . atm temperature 281.5 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name PDZ2-AS _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 10 2 PRO CD C 50.098 0.05 1 2 10 2 PRO CA C 64.468 0.05 1 3 10 2 PRO HA H 3.971 0.02 1 4 10 2 PRO CB C 31.763 0.05 1 5 10 2 PRO HB2 H 2.147 0.02 2 6 10 2 PRO HB3 H 1.828 0.02 2 7 10 2 PRO CG C 28.110 0.05 1 8 10 2 PRO HG2 H 2.159 0.02 2 9 10 2 PRO HG3 H 2.001 0.02 2 10 10 2 PRO HD2 H 3.774 0.02 2 11 10 2 PRO HD3 H 3.550 0.02 2 12 11 3 GLY N N 113.452 0.05 1 13 11 3 GLY H H 8.949 0.02 1 14 11 3 GLY CA C 45.127 0.05 1 15 11 3 GLY HA2 H 4.381 0.02 2 16 11 3 GLY HA3 H 3.743 0.02 2 17 12 4 ASP N N 121.935 0.05 1 18 12 4 ASP H H 8.553 0.02 1 19 12 4 ASP HA H 4.821 0.02 1 20 12 4 ASP CB C 41.561 0.05 1 21 12 4 ASP HB2 H 3.001 0.02 2 22 12 4 ASP HB3 H 2.778 0.02 2 23 13 5 THR N N 113.213 0.05 1 24 13 5 THR H H 8.434 0.02 1 25 13 5 THR CA C 60.659 0.05 1 26 13 5 THR HA H 5.639 0.02 1 27 13 5 THR CB C 70.830 0.05 1 28 13 5 THR HB H 4.138 0.02 1 29 13 5 THR HG2 H 1.157 0.02 1 30 13 5 THR CG2 C 22.007 0.05 1 31 14 6 PHE N N 120.161 0.05 1 32 14 6 PHE H H 9.315 0.02 1 33 14 6 PHE CA C 56.114 0.05 1 34 14 6 PHE HA H 4.966 0.02 1 35 14 6 PHE CB C 40.496 0.05 1 36 14 6 PHE HB2 H 3.156 0.02 2 37 14 6 PHE HB3 H 3.016 0.02 2 38 14 6 PHE HD1 H 6.944 0.02 1 39 14 6 PHE HD2 H 6.944 0.02 1 40 14 6 PHE HE1 H 6.774 0.02 1 41 14 6 PHE HE2 H 6.774 0.02 1 42 15 7 GLU N N 119.034 0.05 1 43 15 7 GLU H H 8.566 0.02 1 44 15 7 GLU CA C 54.080 0.05 1 45 15 7 GLU HA H 5.245 0.02 1 46 15 7 GLU CB C 33.407 0.05 1 47 15 7 GLU HB2 H 1.881 0.02 2 48 15 7 GLU HB3 H 1.858 0.02 2 49 15 7 GLU CG C 37.215 0.05 1 50 15 7 GLU HG2 H 2.192 0.02 2 51 15 7 GLU HG3 H 2.166 0.02 2 52 16 8 VAL N N 120.057 0.05 1 53 16 8 VAL H H 8.612 0.02 1 54 16 8 VAL CA C 61.135 0.05 1 55 16 8 VAL HA H 4.132 0.02 1 56 16 8 VAL CB C 36.889 0.05 1 57 16 8 VAL HB H 1.684 0.02 1 58 16 8 VAL CG1 C 21.460 0.05 2 59 16 8 VAL HG1 H 0.843 0.02 2 60 16 8 VAL HG2 H 0.793 0.02 2 61 16 8 VAL CG2 C 22.552 0.05 2 62 17 9 GLU N N 126.107 0.05 1 63 17 9 GLU H H 7.829 0.02 1 64 17 9 GLU CA C 54.933 0.05 1 65 17 9 GLU HA H 5.027 0.02 1 66 17 9 GLU CB C 30.812 0.05 1 67 17 9 GLU HB2 H 1.832 0.02 1 68 17 9 GLU HB3 H 1.832 0.02 1 69 17 9 GLU CG C 37.162 0.05 1 70 17 9 GLU HG2 H 1.929 0.02 2 71 17 9 GLU HG3 H 1.868 0.02 2 72 18 10 LEU N N 126.505 0.05 1 73 18 10 LEU H H 8.869 0.02 1 74 18 10 LEU CA C 53.228 0.05 1 75 18 10 LEU HA H 4.640 0.02 1 76 18 10 LEU CB C 46.245 0.05 1 77 18 10 LEU HB2 H 1.402 0.02 2 78 18 10 LEU HB3 H 1.239 0.02 2 79 18 10 LEU CG C 26.422 0.05 1 80 18 10 LEU HG H 1.392 0.02 1 81 18 10 LEU CD1 C 25.123 0.05 1 82 18 10 LEU CD2 C 25.123 0.05 1 83 18 10 LEU HD1 H 0.763 0.05 1 84 18 10 LEU HD2 H 0.763 0.05 1 85 19 11 ALA N N 126.664 0.05 1 86 19 11 ALA H H 8.478 0.02 1 87 19 11 ALA CA C 49.968 0.05 1 88 19 11 ALA HA H 5.111 0.02 1 89 19 11 ALA HB H 1.323 0.02 1 90 19 11 ALA CB C 19.497 0.05 1 91 20 12 LYS N N 120.517 0.05 1 92 20 12 LYS H H 8.464 0.02 1 93 20 12 LYS CA C 57.713 0.05 1 94 20 12 LYS HA H 3.849 0.02 1 95 20 12 LYS CB C 34.444 0.05 1 96 20 12 LYS HB2 H 1.716 0.02 2 97 20 12 LYS HB3 H 1.389 0.02 2 98 20 12 LYS CG C 27.331 0.05 1 99 20 12 LYS HG2 H 1.397 0.02 2 100 20 12 LYS HG3 H 0.811 0.02 2 101 20 12 LYS CD C 30.058 0.05 1 102 20 12 LYS HD2 H 1.466 0.02 2 103 20 12 LYS HD3 H 1.237 0.02 2 104 20 12 LYS CE C 42.393 0.05 1 105 20 12 LYS HE2 H 2.843 0.02 2 106 20 12 LYS HE3 H 2.772 0.02 2 107 21 13 THR N N 114.053 0.05 1 108 21 13 THR H H 8.118 0.02 1 109 21 13 THR CA C 55.287 0.05 1 110 21 13 THR HA H 4.499 0.02 1 111 21 13 THR CB C 70.765 0.05 1 112 21 13 THR HB H 4.128 0.02 1 113 21 13 THR HG2 H 1.196 0.02 1 114 21 13 THR CG2 C 21.821 0.05 1 115 22 14 ASP H H 9.285 0.02 1 116 22 14 ASP CA C 55.292 0.05 1 117 22 14 ASP HA H 4.313 0.02 1 118 22 14 ASP CB C 39.883 0.05 1 119 22 14 ASP HB2 H 2.916 0.02 2 120 22 14 ASP HB3 H 2.651 0.02 2 121 23 15 GLY N N 102.612 0.05 1 122 23 15 GLY H H 8.728 0.02 1 123 23 15 GLY CA C 45.867 0.05 1 124 23 15 GLY HA2 H 4.149 0.02 2 125 23 15 GLY HA3 H 3.654 0.02 2 126 24 16 SER N N 113.945 0.05 1 127 24 16 SER H H 8.015 0.02 1 128 24 16 SER CA C 56.334 0.05 1 129 24 16 SER HA H 5.000 0.02 1 130 24 16 SER CB C 65.506 0.05 1 131 24 16 SER HB2 H 3.918 0.02 2 132 24 16 SER HB3 H 3.743 0.02 2 133 25 17 LEU N N 121.161 0.05 1 134 25 17 LEU H H 8.083 0.02 1 135 25 17 LEU CA C 55.849 0.05 1 136 25 17 LEU HA H 4.297 0.02 1 137 25 17 LEU CB C 43.263 0.05 1 138 25 17 LEU HB2 H 1.809 0.02 2 139 25 17 LEU HB3 H 1.430 0.02 2 140 25 17 LEU CG C 26.637 0.05 1 141 25 17 LEU HG H 1.645 0.02 1 142 25 17 LEU HD1 H 0.853 0.02 2 143 25 17 LEU HD2 H 0.680 0.02 2 144 25 17 LEU CD1 C 26.016 0.05 2 145 25 17 LEU CD2 C 23.374 0.05 2 146 26 18 GLY N N 105.892 0.05 1 147 26 18 GLY H H 8.864 0.02 2 148 26 18 GLY CA C 46.830 0.05 1 149 26 18 GLY HA2 H 4.196 0.02 2 150 26 18 GLY HA3 H 3.849 0.02 2 151 27 19 ILE N N 115.412 0.05 1 152 27 19 ILE H H 7.662 0.02 1 153 27 19 ILE CA C 59.810 0.05 1 154 27 19 ILE HA H 4.930 0.02 1 155 27 19 ILE CB C 42.623 0.05 1 156 27 19 ILE HB H 1.558 0.02 1 157 27 19 ILE HG2 H 0.697 0.02 1 158 27 19 ILE CG2 C 18.392 0.05 1 159 27 19 ILE CG1 C 26.193 0.05 1 160 27 19 ILE HG12 H 1.377 0.02 2 161 27 19 ILE HG13 H 0.636 0.02 2 162 27 19 ILE HD1 H 0.536 0.02 1 163 27 19 ILE CD1 C 13.131 0.05 1 164 28 20 SER N N 119.731 0.05 1 165 28 20 SER H H 8.508 0.02 1 166 28 20 SER CA C 56.275 0.05 1 167 28 20 SER HA H 5.072 0.02 1 168 28 20 SER CB C 64.870 0.05 1 169 28 20 SER HB2 H 3.834 0.02 2 170 28 20 SER HB3 H 3.779 0.02 2 171 29 21 VAL N N 117.833 0.05 1 172 29 21 VAL H H 9.142 0.02 1 173 29 21 VAL CA C 59.227 0.05 1 174 29 21 VAL HA H 5.498 0.02 1 175 29 21 VAL CB C 35.376 0.05 1 176 29 21 VAL HB H 2.098 0.02 1 177 29 21 VAL HG1 H 0.574 0.02 2 178 29 21 VAL HG2 H 0.639 0.02 2 179 29 21 VAL CG1 C 21.445 0.05 2 180 29 21 VAL CG2 C 17.233 0.05 2 181 30 22 THR N N 115.280 0.05 1 182 30 22 THR H H 9.113 0.02 1 183 30 22 THR HA H 4.723 0.02 1 184 30 22 THR CB C 70.454 0.05 1 185 30 22 THR HB H 3.871 0.02 1 186 30 22 THR HG2 H 1.008 0.02 1 187 30 22 THR CG2 C 18.868 0.05 1 188 31 23 VAL N N 124.133 0.05 1 189 31 23 VAL H H 8.078 0.00 1 190 31 23 VAL CA C 60.789 0.05 1 191 31 23 VAL HA H 5.042 0.02 1 192 31 23 VAL CB C 33.237 0.05 1 193 31 23 VAL HB H 1.901 0.02 1 194 31 23 VAL CG1 C 20.888 0.05 2 195 31 23 VAL HG1 H 0.846 0.02 2 196 31 23 VAL HG2 H 0.676 0.02 2 197 31 23 VAL CG2 C 21.183 0.05 2 198 32 24 LEU N N 126.188 0.05 1 199 32 24 LEU H H 8.536 0.02 1 200 32 24 LEU HA H 4.581 0.02 1 201 32 24 LEU CB C 43.729 0.05 1 202 32 24 LEU HB2 H 1.417 0.02 2 203 32 24 LEU HB3 H 1.312 0.02 2 204 32 24 LEU CG C 26.948 0.05 1 205 32 24 LEU HG H 1.315 0.02 1 206 32 24 LEU HD1 H 0.707 0.02 2 207 32 24 LEU HD2 H 0.372 0.02 2 208 32 24 LEU CD1 C 23.374 0.05 2 209 32 24 LEU CD2 C 24.307 0.05 2 210 33 25 PHE N N 121.266 0.05 1 211 33 25 PHE H H 8.548 0.02 1 212 33 25 PHE HA H 4.764 0.02 1 213 33 25 PHE CB C 40.557 0.05 1 214 33 25 PHE HB2 H 3.108 0.02 2 215 33 25 PHE HB3 H 2.844 0.02 2 216 33 25 PHE CD1 C 132.102 0.05 1 217 33 25 PHE HD1 H 7.278 0.02 1 218 33 25 PHE HD2 H 7.278 0.02 1 219 33 25 PHE HE1 H 6.731 0.02 1 220 33 25 PHE HE2 H 6.731 0.02 1 221 34 26 ASP N N 122.112 0.05 1 222 34 26 ASP H H 8.821 0.02 1 223 34 26 ASP CA C 54.154 0.05 1 224 34 26 ASP HA H 4.607 0.02 1 225 34 26 ASP CB C 41.664 0.05 1 226 34 26 ASP HB2 H 2.673 0.02 2 227 34 26 ASP HB3 H 2.635 0.02 2 228 35 27 LYS N N 122.222 0.05 1 229 35 27 LYS H H 8.421 0.02 1 230 35 27 LYS CA C 56.585 0.05 1 231 35 27 LYS HA H 4.280 0.02 1 232 35 27 LYS CB C 32.896 0.05 1 233 35 27 LYS HB2 H 1.867 0.02 2 234 35 27 LYS HB3 H 1.730 0.02 2 235 35 27 LYS CG C 24.773 0.05 1 236 35 27 LYS HG2 H 1.406 0.02 1 237 35 27 LYS HG3 H 1.406 0.02 1 238 35 27 LYS CD C 29.082 0.05 1 239 35 27 LYS HD2 H 1.643 0.02 1 240 35 27 LYS HD3 H 1.643 0.02 1 241 35 27 LYS CE C 42.175 0.05 1 242 35 27 LYS HE2 H 2.946 0.02 1 243 35 27 LYS HE3 H 2.946 0.02 1 244 36 28 GLY N N 109.512 0.05 1 245 36 28 GLY H H 8.525 0.02 1 246 36 28 GLY CA C 45.438 0.05 1 247 36 28 GLY HA2 H 3.998 0.02 2 248 36 28 GLY HA3 H 3.739 0.02 2 249 37 29 GLY N N 108.807 0.05 1 250 37 29 GLY H H 8.188 0.02 1 251 37 29 GLY CA C 45.295 0.05 1 252 37 29 GLY HA2 H 3.958 0.02 1 253 37 29 GLY HA3 H 3.958 0.02 1 254 38 30 VAL N N 118.594 0.05 1 255 38 30 VAL H H 8.144 0.02 1 256 38 30 VAL CA C 62.833 0.05 1 257 38 30 VAL HA H 4.063 0.02 1 258 38 30 VAL CB C 32.371 0.05 1 259 38 30 VAL HB H 2.090 0.02 1 260 38 30 VAL HG1 H 0.908 0.02 2 261 38 30 VAL HG2 H 0.907 0.02 2 262 38 30 VAL CG1 C 21.098 0.05 2 263 38 30 VAL CG2 C 20.422 0.05 2 264 39 31 ASN ND2 N 113.197 0.05 1 265 39 31 ASN HD21 H 7.645 0.02 2 266 39 31 ASN HD22 H 6.948 0.02 2 267 40 32 THR CA C 61.908 0.05 1 268 40 32 THR HA H 4.341 0.02 1 269 40 32 THR CB C 69.677 0.05 1 270 40 32 THR HB H 4.288 0.02 1 271 40 32 THR HG2 H 1.167 0.02 1 272 40 32 THR CG2 C 21.510 0.05 1 273 41 33 SER H H 7.920 0.02 1 274 41 33 SER CA C 58.788 0.05 1 275 41 33 SER HA H 4.470 0.02 1 276 41 33 SER CB C 63.773 0.05 1 277 41 33 SER HB2 H 3.904 0.02 2 278 41 33 SER HB3 H 3.870 0.02 2 279 42 34 VAL N N 120.580 0.05 1 280 42 34 VAL H H 7.941 0.02 1 281 42 34 VAL CA C 62.260 0.05 1 282 42 34 VAL HA H 4.116 0.02 1 283 42 34 VAL CB C 32.788 0.05 1 284 42 34 VAL HB H 2.016 0.02 1 285 42 34 VAL HG1 H 0.841 0.02 2 286 42 34 VAL HG2 H 0.809 0.02 2 287 42 34 VAL CG1 C 20.422 0.05 2 288 42 34 VAL CG2 C 21.238 0.05 2 289 43 35 ARG N N 123.964 0.05 1 290 43 35 ARG H H 8.332 0.02 1 291 43 35 ARG CA C 55.811 0.05 1 292 43 35 ARG HA H 4.360 0.02 1 293 43 35 ARG CB C 30.970 0.05 1 294 43 35 ARG HB2 H 1.745 0.02 2 295 43 35 ARG HB3 H 1.671 0.02 2 296 43 35 ARG CG C 27.017 0.05 1 297 43 35 ARG HG2 H 1.527 0.02 1 298 43 35 ARG HG3 H 1.527 0.02 1 299 43 35 ARG CD C 43.257 0.05 1 300 43 35 ARG HD2 H 3.073 0.02 1 301 43 35 ARG HD3 H 3.073 0.02 1 302 43 35 ARG NE N 124.493 0.05 1 303 43 35 ARG HE H 8.876 0.02 1 304 44 36 HIS N N 122.707 0.05 1 305 44 36 HIS H H 8.314 0.02 1 306 44 36 HIS CB C 30.833 0.05 1 307 44 36 HIS HB2 H 3.163 0.02 2 308 44 36 HIS HB3 H 3.108 0.02 2 309 44 36 HIS ND1 N 210.838 0.05 1 310 44 36 HIS CD2 C 119.871 0.05 1 311 44 36 HIS CE1 C 137.894 0.05 1 312 44 36 HIS NE2 N 178.405 0.05 1 313 44 36 HIS HD2 H 7.102 0.02 1 314 44 36 HIS HE1 H 8.028 0.02 1 315 45 37 GLY N N 111.921 0.05 1 316 45 37 GLY H H 8.681 0.02 1 317 46 38 GLY N N 108.680 0.05 1 318 46 38 GLY H H 8.462 0.02 1 319 46 38 GLY CA C 44.661 0.05 1 320 46 38 GLY HA2 H 4.103 0.02 2 321 46 38 GLY HA3 H 3.817 0.02 2 322 47 39 ILE N N 121.117 0.05 1 323 47 39 ILE H H 8.480 0.02 1 324 47 39 ILE HA H 4.721 0.02 1 325 47 39 ILE CB C 35.960 0.05 1 326 47 39 ILE HB H 2.114 0.02 1 327 47 39 ILE HG2 H 0.611 0.02 1 328 47 39 ILE CG2 C 17.347 0.05 1 329 47 39 ILE CG1 C 27.413 0.05 1 330 47 39 ILE HG12 H 1.657 0.02 2 331 47 39 ILE HG13 H 1.199 0.02 2 332 47 39 ILE HD1 H 0.630 0.02 1 333 47 39 ILE CD1 C 11.077 0.05 1 334 48 40 TYR N N 124.328 0.05 1 335 48 40 TYR H H 9.031 0.02 1 336 48 40 TYR CA C 56.022 0.05 1 337 48 40 TYR HA H 5.217 0.02 1 338 48 40 TYR CB C 42.602 0.05 1 339 48 40 TYR HB2 H 2.588 0.02 2 340 48 40 TYR HB3 H 2.423 0.02 2 341 48 40 TYR CD1 C 133.706 0.05 1 342 48 40 TYR HD1 H 6.935 0.02 1 343 48 40 TYR HD2 H 6.935 0.02 1 344 48 40 TYR HE1 H 6.733 0.02 1 345 48 40 TYR HE2 H 6.733 0.02 1 346 49 41 VAL N N 120.002 0.05 1 347 49 41 VAL H H 9.184 0.02 1 348 49 41 VAL CA C 64.160 0.05 1 349 49 41 VAL HA H 3.840 0.02 1 350 49 41 VAL CB C 31.411 0.05 1 351 49 41 VAL HB H 2.288 0.02 1 352 49 41 VAL HG1 H 0.688 0.02 2 353 49 41 VAL HG2 H 0.691 0.02 2 354 49 41 VAL CG1 C 21.881 0.05 2 355 49 41 VAL CG2 C 20.869 0.05 2 356 50 42 LYS N N 103.968 0.05 1 357 50 42 LYS H H 9.484 0.02 1 358 50 42 LYS CA C 56.890 0.05 1 359 50 42 LYS HA H 4.259 0.02 1 360 50 42 LYS CB C 34.096 0.05 1 361 50 42 LYS HB2 H 1.562 0.02 2 362 50 42 LYS HB3 H 1.478 0.02 2 363 50 42 LYS CG C 24.840 0.05 1 364 50 42 LYS HG2 H 1.354 0.02 2 365 50 42 LYS HG3 H 1.224 0.02 2 366 50 42 LYS CD C 29.590 0.05 1 367 50 42 LYS HD2 H 1.606 0.02 2 368 50 42 LYS HD3 H 1.532 0.02 2 369 50 42 LYS CE C 42.120 0.05 1 370 50 42 LYS HE2 H 2.930 0.02 1 371 50 42 LYS HE3 H 2.930 0.02 1 372 51 43 ALA N N 117.169 0.05 1 373 51 43 ALA H H 7.553 0.02 1 374 51 43 ALA CA C 51.662 0.05 1 375 51 43 ALA HA H 4.481 0.02 1 376 51 43 ALA HB H 1.266 0.02 1 377 51 43 ALA CB C 22.196 0.05 1 378 52 44 ILE N N 121.349 0.05 1 379 52 44 ILE H H 8.625 0.02 1 380 52 44 ILE CA C 57.633 0.05 1 381 52 44 ILE HA H 4.372 0.02 1 382 52 44 ILE CB C 36.426 0.05 1 383 52 44 ILE HB H 2.023 0.02 1 384 52 44 ILE HG2 H 0.777 0.02 1 385 52 44 ILE CG2 C 17.615 0.05 1 386 52 44 ILE CG1 C 25.745 0.05 1 387 52 44 ILE HG12 H 1.423 0.02 2 388 52 44 ILE HG13 H 1.279 0.02 2 389 52 44 ILE HD1 H 0.482 0.02 1 390 52 44 ILE CD1 C 11.214 0.05 1 391 53 45 ILE N N 129.749 0.05 1 392 53 45 ILE H H 7.803 0.02 1 393 53 45 ILE CA C 58.684 0.05 1 394 53 45 ILE HA H 4.149 0.02 1 395 53 45 ILE CB C 37.811 0.05 1 396 53 45 ILE HB H 1.618 0.02 1 397 53 45 ILE HG2 H 0.938 0.02 1 398 53 45 ILE CG2 C 16.293 0.05 1 399 53 45 ILE CG1 C 27.544 0.05 1 400 53 45 ILE HG12 H 1.330 0.02 2 401 53 45 ILE HG13 H 1.118 0.02 2 402 53 45 ILE HD1 H 0.672 0.02 1 403 53 45 ILE CD1 C 10.694 0.05 1 404 54 46 PRO CD C 51.790 0.05 1 405 54 46 PRO CA C 64.250 0.05 1 406 54 46 PRO HA H 4.483 0.02 1 407 54 46 PRO CB C 31.905 0.05 1 408 54 46 PRO HB2 H 2.399 0.02 2 409 54 46 PRO HB3 H 1.843 0.02 2 410 54 46 PRO CG C 27.890 0.05 1 411 54 46 PRO HG2 H 2.127 0.02 2 412 54 46 PRO HG3 H 2.006 0.02 2 413 54 46 PRO HD2 H 4.117 0.02 2 414 54 46 PRO HD3 H 3.607 0.02 2 415 55 47 LYS N N 117.767 0.05 1 416 55 47 LYS H H 9.380 0.02 1 417 55 47 LYS CA C 57.877 0.05 1 418 55 47 LYS HA H 3.847 0.02 1 419 55 47 LYS CB C 29.434 0.05 1 420 55 47 LYS HB2 H 2.141 0.02 2 421 55 47 LYS HB3 H 2.016 0.02 2 422 55 47 LYS CG C 25.516 0.05 1 423 55 47 LYS HG2 H 1.368 0.02 1 424 55 47 LYS HG3 H 1.368 0.02 1 425 55 47 LYS CD C 28.813 0.05 1 426 55 47 LYS HD2 H 1.644 0.02 1 427 55 47 LYS HD3 H 1.644 0.02 1 428 55 47 LYS CE C 42.175 0.05 1 429 55 47 LYS HE2 H 2.976 0.02 1 430 55 47 LYS HE3 H 2.976 0.02 1 431 56 48 GLY N N 106.304 0.05 1 432 56 48 GLY H H 7.827 0.02 1 433 56 48 GLY CA C 44.701 0.05 1 434 56 48 GLY HA2 H 4.257 0.02 2 435 56 48 GLY HA3 H 3.814 0.02 2 436 57 49 ALA N N 121.175 0.05 1 437 57 49 ALA H H 8.847 0.02 1 438 57 49 ALA CA C 55.216 0.05 1 439 57 49 ALA HA H 4.033 0.02 1 440 57 49 ALA HB H 1.606 0.02 1 441 57 49 ALA CB C 18.587 0.05 1 442 58 50 ALA N N 119.105 0.05 1 443 58 50 ALA H H 7.844 0.02 1 444 58 50 ALA CA C 54.905 0.05 1 445 58 50 ALA HA H 4.077 0.02 1 446 58 50 ALA HB H 1.298 0.02 1 447 58 50 ALA CB C 18.557 0.05 1 448 59 51 GLU N N 124.642 0.05 1 449 59 51 GLU H H 9.288 0.02 1 450 59 51 GLU CA C 60.044 0.05 1 451 59 51 GLU HA H 3.788 0.02 1 452 59 51 GLU CB C 29.760 0.05 1 453 59 51 GLU HB2 H 2.109 0.02 2 454 59 51 GLU HB3 H 1.980 0.02 2 455 59 51 GLU CG C 37.554 0.05 1 456 59 51 GLU HG2 H 2.113 0.02 1 457 59 51 GLU HG3 H 2.113 0.02 1 458 60 52 SER N N 113.522 0.05 1 459 60 52 SER H H 8.010 0.02 1 460 60 52 SER CA C 61.284 0.05 1 461 60 52 SER HA H 4.118 0.02 1 462 60 52 SER CB C 62.841 0.05 1 463 60 52 SER HB2 H 3.938 0.02 2 464 60 52 SER HB3 H 3.907 0.02 2 465 61 53 ASP N N 120.235 0.05 1 466 61 53 ASP H H 7.729 0.02 1 467 61 53 ASP CA C 57.248 0.05 1 468 61 53 ASP HA H 4.383 0.02 1 469 61 53 ASP CB C 44.467 0.05 1 470 61 53 ASP HB2 H 2.682 0.02 2 471 61 53 ASP HB3 H 2.570 0.02 2 472 62 54 GLY N N 102.845 0.05 1 473 62 54 GLY H H 7.488 0.02 1 474 62 54 GLY CA C 46.418 0.05 1 475 62 54 GLY HA2 H 4.080 0.02 2 476 62 54 GLY HA3 H 3.892 0.02 2 477 63 55 ARG N N 117.849 0.05 1 478 63 55 ARG H H 7.954 0.02 1 479 63 55 ARG CA C 58.197 0.05 1 480 63 55 ARG HA H 4.272 0.02 1 481 63 55 ARG CB C 33.124 0.05 1 482 63 55 ARG HB2 H 2.060 0.02 1 483 63 55 ARG HB3 H 2.060 0.02 1 484 63 55 ARG CG C 27.571 0.05 1 485 63 55 ARG HG2 H 1.718 0.02 2 486 63 55 ARG HG3 H 1.669 0.02 2 487 63 55 ARG CD C 44.021 0.05 1 488 63 55 ARG HD2 H 3.414 0.02 2 489 63 55 ARG HD3 H 3.157 0.02 2 490 63 55 ARG NE N 116.705 0.05 1 491 63 55 ARG HE H 8.806 0.02 1 492 64 56 ILE N N 120.292 0.05 1 493 64 56 ILE H H 8.422 0.02 1 494 64 56 ILE CA C 61.512 0.05 1 495 64 56 ILE HA H 4.193 0.02 1 496 64 56 ILE CB C 39.381 0.05 1 497 64 56 ILE HB H 1.428 0.02 1 498 64 56 ILE HG2 H 0.848 0.02 1 499 64 56 ILE CG2 C 18.406 0.05 1 500 64 56 ILE CG1 C 28.316 0.05 1 501 64 56 ILE HG12 H 1.771 0.02 2 502 64 56 ILE HG13 H 0.860 0.02 2 503 64 56 ILE HD1 H 0.735 0.02 1 504 64 56 ILE CD1 C 14.943 0.05 1 505 65 57 HIS N N 123.669 0.05 1 506 65 57 HIS H H 9.112 0.02 1 507 65 57 HIS HA H 4.784 0.02 1 508 65 57 HIS CB C 33.242 0.05 1 509 65 57 HIS HB2 H 3.269 0.02 2 510 65 57 HIS HB3 H 2.930 0.02 2 511 65 57 HIS ND1 N 195.410 0.05 1 512 65 57 HIS CD2 C 119.511 0.05 1 513 65 57 HIS CE1 C 136.219 0.05 1 514 65 57 HIS NE2 N 174.435 0.05 1 515 65 57 HIS HD2 H 7.202 0.02 1 516 65 57 HIS HE1 H 8.135 0.02 1 517 66 58 LYS N N 120.799 0.05 1 518 66 58 LYS H H 8.670 0.02 1 519 66 58 LYS CA C 58.388 0.05 1 520 66 58 LYS HA H 3.638 0.02 1 521 66 58 LYS CB C 32.375 0.05 1 522 66 58 LYS HB2 H 1.692 0.02 2 523 66 58 LYS HB3 H 1.673 0.02 2 524 66 58 LYS CG C 24.615 0.05 1 525 66 58 LYS HG2 H 1.462 0.02 2 526 66 58 LYS HG3 H 1.256 0.02 2 527 66 58 LYS CD C 29.828 0.05 1 528 66 58 LYS HD2 H 1.763 0.02 2 529 66 58 LYS HD3 H 1.729 0.02 2 530 66 58 LYS CE C 41.985 0.05 1 531 66 58 LYS HE2 H 3.056 0.02 1 532 66 58 LYS HE3 H 3.056 0.02 1 533 67 59 GLY N N 114.481 0.05 1 534 67 59 GLY H H 9.118 0.02 1 535 67 59 GLY CA C 44.980 0.05 1 536 67 59 GLY HA2 H 4.583 0.02 2 537 67 59 GLY HA3 H 3.605 0.02 2 538 68 60 ASP N N 121.532 0.05 1 539 68 60 ASP H H 7.972 0.02 1 540 68 60 ASP CA C 55.693 0.05 1 541 68 60 ASP HA H 4.898 0.02 1 542 68 60 ASP CB C 41.090 0.05 1 543 68 60 ASP HB2 H 2.713 0.02 2 544 68 60 ASP HB3 H 2.607 0.02 2 545 69 61 ARG N N 123.012 0.05 1 546 69 61 ARG H H 8.950 0.02 1 547 69 61 ARG CA C 54.757 0.05 1 548 69 61 ARG HA H 4.488 0.02 1 549 69 61 ARG CB C 33.789 0.05 1 550 69 61 ARG HB2 H 1.725 0.02 2 551 69 61 ARG HB3 H 1.407 0.02 2 552 69 61 ARG CG C 28.017 0.05 1 553 69 61 ARG HG2 H 0.893 0.02 2 554 69 61 ARG HG3 H 0.729 0.02 2 555 69 61 ARG CD C 44.162 0.05 1 556 69 61 ARG HD2 H 2.990 0.02 2 557 69 61 ARG HD3 H 2.795 0.02 2 558 69 61 ARG NE N 114.315 0.05 1 559 69 61 ARG HE H 7.233 0.02 1 560 70 62 VAL N N 125.916 0.05 1 561 70 62 VAL H H 8.922 0.02 1 562 70 62 VAL CA C 62.290 0.05 1 563 70 62 VAL HA H 3.868 0.02 1 564 70 62 VAL CB C 31.103 0.05 1 565 70 62 VAL HB H 1.744 0.02 1 566 70 62 VAL HG1 H 0.520 0.02 2 567 70 62 VAL HG2 H 0.564 0.02 2 568 70 62 VAL CG1 C 20.382 0.05 2 569 70 62 VAL CG2 C 22.482 0.05 2 570 71 63 LEU N N 126.959 0.05 1 571 71 63 LEU H H 9.099 0.02 1 572 71 63 LEU CA C 56.122 0.05 1 573 71 63 LEU HA H 4.296 0.02 1 574 71 63 LEU CB C 42.484 0.05 1 575 71 63 LEU HB2 H 1.422 0.02 1 576 71 63 LEU HB3 H 1.422 0.02 1 577 71 63 LEU CG C 27.570 0.05 1 578 71 63 LEU HG H 1.411 0.02 1 579 71 63 LEU HD1 H 0.700 0.02 2 580 71 63 LEU HD2 H 0.651 0.02 2 581 71 63 LEU CD1 C 25.705 0.05 2 582 71 63 LEU CD2 C 22.421 0.05 2 583 72 64 ALA N N 118.909 0.05 1 584 72 64 ALA H H 7.845 0.02 1 585 72 64 ALA CA C 52.235 0.05 1 586 72 64 ALA HA H 5.008 0.02 1 587 72 64 ALA HB H 1.088 0.02 1 588 72 64 ALA CB C 22.208 0.05 1 589 73 65 VAL N N 120.299 0.05 1 590 73 65 VAL H H 8.279 0.02 1 591 73 65 VAL CA C 60.471 0.05 1 592 73 65 VAL HA H 4.522 0.02 1 593 73 65 VAL CB C 34.091 0.05 1 594 73 65 VAL HB H 1.730 0.02 1 595 73 65 VAL HG1 H 0.688 0.02 2 596 73 65 VAL HG2 H 0.640 0.02 2 597 73 65 VAL CG1 C 20.852 0.05 2 598 73 65 VAL CG2 C 20.884 0.05 2 599 74 66 ASN N N 129.017 0.05 1 600 74 66 ASN H H 10.478 0.02 1 601 74 66 ASN CA C 54.111 0.05 1 602 74 66 ASN HA H 4.557 0.02 1 603 74 66 ASN CB C 36.892 0.05 1 604 74 66 ASN HB2 H 3.193 0.02 2 605 74 66 ASN HB3 H 3.022 0.02 2 606 74 66 ASN ND2 N 113.078 0.05 1 607 74 66 ASN HD21 H 7.895 0.02 2 608 74 66 ASN HD22 H 7.434 0.02 2 609 75 67 GLY N N 103.282 0.05 1 610 75 67 GLY H H 9.097 0.02 1 611 75 67 GLY CA C 45.249 0.05 1 612 75 67 GLY HA2 H 4.070 0.02 2 613 75 67 GLY HA3 H 3.510 0.02 2 614 76 68 VAL N N 123.932 0.05 1 615 76 68 VAL H H 8.077 0.02 1 616 76 68 VAL CA C 62.231 0.05 1 617 76 68 VAL HA H 3.969 0.02 1 618 76 68 VAL CB C 31.813 0.05 1 619 76 68 VAL HB H 2.215 0.02 1 620 76 68 VAL HG1 H 0.929 0.02 2 621 76 68 VAL HG2 H 0.894 0.02 2 622 76 68 VAL CG1 C 21.158 0.05 2 623 76 68 VAL CG2 C 20.795 0.05 2 624 77 69 SER N N 120.982 0.05 1 625 77 69 SER H H 8.675 0.02 1 626 77 69 SER CA C 58.335 0.05 1 627 77 69 SER HA H 4.406 0.02 1 628 77 69 SER CB C 63.618 0.05 1 629 77 69 SER HB2 H 4.056 0.02 2 630 77 69 SER HB3 H 3.832 0.02 2 631 78 70 LEU N N 125.723 0.05 1 632 78 70 LEU H H 8.257 0.02 1 633 78 70 LEU CA C 53.741 0.05 1 634 78 70 LEU HA H 4.478 0.02 1 635 78 70 LEU CB C 41.373 0.05 1 636 78 70 LEU HB2 H 1.729 0.02 2 637 78 70 LEU HB3 H 1.402 0.02 2 638 78 70 LEU CG C 27.050 0.05 1 639 78 70 LEU HG H 1.493 0.02 1 640 78 70 LEU HD1 H 0.661 0.02 2 641 78 70 LEU HD2 H 0.706 0.02 2 642 78 70 LEU CD1 C 25.829 0.05 2 643 78 70 LEU CD2 C 22.906 0.05 2 644 79 71 GLU N N 123.388 0.05 1 645 79 71 GLU H H 8.260 0.02 1 646 79 71 GLU CA C 58.645 0.05 1 647 79 71 GLU HA H 4.074 0.02 1 648 79 71 GLU CB C 29.279 0.05 1 649 79 71 GLU HB2 H 1.930 0.02 1 650 79 71 GLU HB3 H 1.930 0.02 1 651 79 71 GLU CG C 35.960 0.05 1 652 79 71 GLU HG2 H 2.210 0.02 1 653 79 71 GLU HG3 H 2.210 0.02 1 654 80 72 GLY N N 115.025 0.05 1 655 80 72 GLY H H 8.772 0.02 1 656 80 72 GLY CA C 45.438 0.05 1 657 80 72 GLY HA2 H 4.019 0.02 2 658 80 72 GLY HA3 H 3.706 0.02 2 659 81 73 ALA N N 123.167 0.05 1 660 81 73 ALA H H 7.693 0.02 1 661 81 73 ALA CA C 52.336 0.05 1 662 81 73 ALA HA H 4.431 0.02 1 663 81 73 ALA HB H 1.347 0.02 1 664 81 73 ALA CB C 19.645 0.05 1 665 82 74 THR N N 109.561 0.05 1 666 82 74 THR H H 7.992 0.02 1 667 82 74 THR CA C 60.269 0.05 1 668 82 74 THR HA H 4.461 0.02 1 669 82 74 THR HB H 4.754 0.02 1 670 82 74 THR HG2 H 1.358 0.02 1 671 82 74 THR CG2 C 21.976 0.05 1 672 83 75 HIS N N 120.952 0.05 1 673 83 75 HIS H H 9.162 0.02 1 674 83 75 HIS CA C 61.442 0.05 1 675 83 75 HIS HA H 3.888 0.02 1 676 83 75 HIS CB C 31.143 0.05 1 677 83 75 HIS HB2 H 3.190 0.02 1 678 83 75 HIS HB3 H 3.190 0.02 1 679 83 75 HIS ND1 N 220.422 0.05 1 680 83 75 HIS CD2 C 117.322 0.05 1 681 83 75 HIS CE1 C 138.778 0.05 1 682 83 75 HIS NE2 N 173.538 0.05 1 683 83 75 HIS HD2 H 6.765 0.02 1 684 83 75 HIS HE1 H 7.843 0.02 1 685 84 76 LYS N N 116.867 0.05 1 686 84 76 LYS H H 8.414 0.02 1 687 84 76 LYS CA C 59.733 0.05 1 688 84 76 LYS HA H 3.847 0.02 1 689 84 76 LYS CB C 32.853 0.05 1 690 84 76 LYS HB2 H 1.916 0.02 2 691 84 76 LYS HB3 H 1.703 0.02 2 692 84 76 LYS CG C 25.084 0.05 1 693 84 76 LYS HG2 H 1.484 0.02 2 694 84 76 LYS HG3 H 1.359 0.02 2 695 84 76 LYS CD C 28.813 0.05 1 696 84 76 LYS HD2 H 1.695 0.02 1 697 84 76 LYS HD3 H 1.695 0.02 1 698 84 76 LYS CE C 42.250 0.05 1 699 84 76 LYS HE2 H 2.990 0.02 1 700 84 76 LYS HE3 H 2.990 0.02 1 701 85 77 GLN N N 117.683 0.05 1 702 85 77 GLN H H 7.691 0.02 1 703 85 77 GLN CA C 58.361 0.05 1 704 85 77 GLN HA H 4.041 0.02 1 705 85 77 GLN CB C 28.657 0.05 1 706 85 77 GLN HB2 H 2.242 0.02 2 707 85 77 GLN HB3 H 1.985 0.02 2 708 85 77 GLN CG C 34.096 0.05 1 709 85 77 GLN HG2 H 2.367 0.02 1 710 85 77 GLN HG3 H 2.367 0.02 1 711 85 77 GLN NE2 N 111.058 0.05 1 712 85 77 GLN HE21 H 7.497 0.02 2 713 85 77 GLN HE22 H 6.829 0.02 2 714 86 78 ALA N N 124.263 0.05 1 715 86 78 ALA H H 8.720 0.02 1 716 86 78 ALA CA C 55.652 0.05 1 717 86 78 ALA HA H 3.846 0.02 1 718 86 78 ALA HB H 1.335 0.02 1 719 86 78 ALA CB C 18.589 0.05 1 720 87 79 VAL N N 116.778 0.05 1 721 87 79 VAL H H 8.292 0.02 1 722 87 79 VAL CA C 66.996 0.05 1 723 87 79 VAL HA H 3.435 0.02 1 724 87 79 VAL CB C 31.663 0.05 1 725 87 79 VAL HB H 2.005 0.02 1 726 87 79 VAL HG1 H 0.774 0.02 2 727 87 79 VAL HG2 H 0.859 0.02 2 728 87 79 VAL CG1 C 22.292 0.05 2 729 87 79 VAL CG2 C 21.173 0.05 2 730 88 80 GLU N N 120.422 0.05 1 731 88 80 GLU H H 8.152 0.02 1 732 88 80 GLU CA C 59.460 0.05 1 733 88 80 GLU HA H 3.988 0.02 1 734 88 80 GLU CB C 29.168 0.05 1 735 88 80 GLU HB2 H 2.095 0.02 2 736 88 80 GLU HB3 H 2.016 0.02 2 737 88 80 GLU CG C 36.288 0.05 1 738 88 80 GLU HG2 H 2.363 0.02 2 739 88 80 GLU HG3 H 2.282 0.02 2 740 89 81 THR N N 117.097 0.05 1 741 89 81 THR H H 8.262 0.02 1 742 89 81 THR CA C 67.057 0.05 1 743 89 81 THR HA H 3.909 0.02 1 744 89 81 THR CB C 68.261 0.05 1 745 89 81 THR HB H 4.221 0.02 1 746 89 81 THR HG2 H 1.067 0.02 1 747 89 81 THR CG2 C 21.167 0.05 1 748 90 82 LEU N N 119.538 0.05 1 749 90 82 LEU H H 7.873 0.02 1 750 90 82 LEU CA C 58.024 0.05 1 751 90 82 LEU HA H 3.848 0.02 1 752 90 82 LEU CB C 41.865 0.05 1 753 90 82 LEU HB2 H 1.880 0.02 2 754 90 82 LEU HB3 H 1.418 0.02 2 755 90 82 LEU CG C 27.570 0.05 1 756 90 82 LEU HG H 1.609 0.02 1 757 90 82 LEU HD1 H 0.702 0.02 2 758 90 82 LEU HD2 H 0.668 0.02 2 759 90 82 LEU CD1 C 25.407 0.05 2 760 90 82 LEU CD2 C 23.996 0.05 2 761 91 83 ARG N N 120.761 0.05 1 762 91 83 ARG H H 8.197 0.02 1 763 91 83 ARG CA C 58.650 0.05 1 764 91 83 ARG HA H 4.118 0.02 1 765 91 83 ARG CB C 30.833 0.05 1 766 91 83 ARG HB2 H 1.918 0.02 1 767 91 83 ARG HB3 H 1.918 0.02 1 768 91 83 ARG CG C 27.309 0.05 1 769 91 83 ARG HG2 H 1.769 0.02 2 770 91 83 ARG HG3 H 1.658 0.02 2 771 91 83 ARG CD C 43.582 0.05 1 772 91 83 ARG HD2 H 3.198 0.02 2 773 91 83 ARG HD3 H 3.157 0.02 2 774 92 84 ASN N N 119.800 0.05 1 775 92 84 ASN H H 7.818 0.02 1 776 92 84 ASN CA C 52.747 0.05 1 777 92 84 ASN HA H 4.949 0.02 1 778 92 84 ASN CB C 37.260 0.05 1 779 92 84 ASN HB2 H 2.992 0.02 2 780 92 84 ASN HB3 H 2.735 0.02 2 781 92 84 ASN ND2 N 112.679 0.05 1 782 92 84 ASN HD21 H 7.648 0.02 2 783 92 84 ASN HD22 H 6.937 0.02 2 784 93 85 THR N N 110.033 0.05 1 785 93 85 THR H H 7.687 0.02 1 786 93 85 THR CA C 60.070 0.05 1 787 93 85 THR HA H 4.423 0.02 1 788 93 85 THR CB C 72.638 0.05 1 789 93 85 THR HB H 4.278 0.02 1 790 93 85 THR HG2 H 1.240 0.02 1 791 93 85 THR CG2 C 22.402 0.05 1 792 94 86 GLY N N 109.750 0.05 1 793 94 86 GLY H H 8.483 0.02 1 794 94 86 GLY CA C 44.039 0.05 1 795 94 86 GLY HA2 H 4.389 0.02 2 796 94 86 GLY HA3 H 3.748 0.02 2 797 95 87 GLN N N 117.952 0.05 1 798 95 87 GLN H H 8.226 0.02 1 799 95 87 GLN CA C 58.416 0.05 1 800 95 87 GLN HA H 3.994 0.02 1 801 95 87 GLN CB C 28.968 0.05 1 802 95 87 GLN HB2 H 2.086 0.02 2 803 95 87 GLN HB3 H 2.063 0.02 2 804 95 87 GLN CG C 33.677 0.05 1 805 95 87 GLN HG2 H 2.459 0.02 1 806 95 87 GLN HG3 H 2.459 0.02 1 807 95 87 GLN NE2 N 112.101 0.05 1 808 95 87 GLN HE21 H 7.473 0.02 2 809 95 87 GLN HE22 H 6.941 0.02 2 810 96 88 VAL N N 116.028 0.05 1 811 96 88 VAL H H 7.734 0.02 1 812 96 88 VAL CA C 61.286 0.05 1 813 96 88 VAL HA H 4.620 0.02 1 814 96 88 VAL CB C 33.302 0.05 1 815 96 88 VAL HB H 1.822 0.02 1 816 96 88 VAL HG1 H 0.855 0.02 2 817 96 88 VAL HG2 H 0.690 0.02 2 818 96 88 VAL CG1 C 21.195 0.05 2 819 96 88 VAL CG2 C 21.284 0.05 2 820 97 89 VAL N N 128.781 0.05 1 821 97 89 VAL H H 9.029 0.02 1 822 97 89 VAL CA C 61.220 0.05 1 823 97 89 VAL HA H 4.404 0.02 1 824 97 89 VAL CB C 34.900 0.05 1 825 97 89 VAL HB H 1.869 0.02 1 826 97 89 VAL HG1 H 0.913 0.02 2 827 97 89 VAL HG2 H 0.852 0.02 2 828 97 89 VAL CG1 C 22.747 0.05 2 829 97 89 VAL CG2 C 22.445 0.05 2 830 98 90 HIS N N 126.655 0.05 1 831 98 90 HIS H H 8.760 0.02 1 832 98 90 HIS CA C 56.204 0.05 1 833 98 90 HIS HA H 4.954 0.02 1 834 98 90 HIS CB C 31.724 0.05 1 835 98 90 HIS HB2 H 3.124 0.02 1 836 98 90 HIS HB3 H 3.124 0.02 1 837 98 90 HIS ND1 N 226.359 0.05 1 838 98 90 HIS CD2 C 118.216 0.05 1 839 98 90 HIS CE1 C 137.615 0.05 1 840 98 90 HIS NE2 N 172.855 0.05 1 841 98 90 HIS HD2 H 7.034 0.02 1 842 98 90 HIS HE1 H 7.696 0.02 1 843 99 91 LEU N N 127.021 0.05 1 844 99 91 LEU H H 9.008 0.02 1 845 99 91 LEU CA C 53.633 0.05 1 846 99 91 LEU HA H 4.983 0.02 1 847 99 91 LEU CB C 45.280 0.05 1 848 99 91 LEU HB2 H 1.603 0.02 2 849 99 91 LEU HB3 H 1.034 0.02 2 850 99 91 LEU CG C 26.989 0.05 1 851 99 91 LEU HG H 1.478 0.02 1 852 99 91 LEU HD1 H 0.700 0.02 1 853 99 91 LEU CD1 C 25.407 0.05 1 854 99 91 LEU HD2 H 0.700 0.02 1 855 99 91 LEU CD2 C 25.407 0.05 1 856 100 92 LEU N N 123.921 0.05 1 857 100 92 LEU H H 8.042 0.02 1 858 100 92 LEU HA H 4.735 0.02 1 859 100 92 LEU CB C 44.814 0.05 1 860 100 92 LEU HB2 H 1.742 0.02 2 861 100 92 LEU HB3 H 1.279 0.02 2 862 100 92 LEU CG C 27.618 0.05 1 863 100 92 LEU HG H 1.331 0.02 1 864 100 92 LEU HD1 H 0.860 0.02 2 865 100 92 LEU HD2 H 0.803 0.02 2 866 100 92 LEU CD1 C 23.335 0.05 2 867 100 92 LEU CD2 C 25.601 0.05 2 868 101 93 LEU N N 127.597 0.05 1 869 101 93 LEU H H 8.870 0.02 1 870 101 93 LEU CA C 53.941 0.05 1 871 101 93 LEU HA H 5.249 0.02 1 872 101 93 LEU CB C 45.749 0.05 1 873 101 93 LEU HB2 H 1.019 0.02 2 874 101 93 LEU HB3 H 0.164 0.02 2 875 101 93 LEU CG C 28.036 0.05 1 876 101 93 LEU HG H 1.181 0.02 1 877 101 93 LEU HD1 H 0.630 0.02 2 878 101 93 LEU HD2 H 0.421 0.02 2 879 101 93 LEU CD1 C 27.129 0.05 2 880 101 93 LEU CD2 C 27.262 0.05 2 881 102 94 GLU N N 119.017 0.05 1 882 102 94 GLU H H 8.898 0.02 1 883 102 94 GLU CA C 54.128 0.05 1 884 102 94 GLU HA H 4.951 0.02 1 885 102 94 GLU CG C 37.165 0.05 1 886 102 94 GLU HB2 H 1.914 0.02 2 887 102 94 GLU HB3 H 1.814 0.02 2 888 102 94 GLU CB C 34.250 0.05 1 889 102 94 GLU HG2 H 2.025 0.02 2 890 102 94 GLU HG3 H 1.936 0.02 2 891 103 95 LYS N N 128.266 0.05 1 892 103 95 LYS H H 9.147 0.02 1 893 103 95 LYS CA C 56.203 0.05 1 894 103 95 LYS HA H 4.382 0.02 1 895 103 95 LYS CB C 32.080 0.05 1 896 103 95 LYS HB2 H 2.290 0.02 2 897 103 95 LYS HB3 H 1.590 0.02 2 898 103 95 LYS CG C 23.491 0.05 1 899 103 95 LYS HG2 H 1.618 0.02 2 900 103 95 LYS HG3 H 1.244 0.02 2 901 103 95 LYS CD C 28.768 0.05 1 902 103 95 LYS HD2 H 1.829 0.02 2 903 103 95 LYS HD3 H 1.377 0.02 2 904 103 95 LYS CE C 41.903 0.05 1 905 103 95 LYS HE2 H 2.722 0.02 1 906 103 95 LYS HE3 H 2.722 0.02 1 907 104 96 GLY N N 117.732 0.05 1 908 104 96 GLY H H 9.704 0.02 1 909 104 96 GLY CA C 45.283 0.05 1 910 104 96 GLY HA2 H 4.325 0.02 2 911 104 96 GLY HA3 H 3.892 0.02 2 912 105 97 GLN N N 117.100 0.05 1 913 105 97 GLN H H 8.216 0.02 1 914 105 97 GLN CA C 55.532 0.05 1 915 105 97 GLN HA H 4.294 0.02 1 916 105 97 GLN CB C 30.039 0.05 1 917 105 97 GLN HB2 H 2.098 0.02 2 918 105 97 GLN HB3 H 1.888 0.02 2 919 105 97 GLN CG C 33.687 0.05 1 920 105 97 GLN HG2 H 2.366 0.02 1 921 105 97 GLN HG3 H 2.366 0.02 1 922 105 97 GLN NE2 N 112.717 0.05 1 923 105 97 GLN HE21 H 7.677 0.02 2 924 105 97 GLN HE22 H 6.850 0.02 2 925 106 98 VAL N N 122.915 0.05 1 926 106 98 VAL H H 8.203 0.02 1 927 106 98 VAL CA C 59.871 0.05 1 928 106 98 VAL HA H 4.351 0.02 1 929 106 98 VAL CB C 32.446 0.05 1 930 106 98 VAL HB H 2.076 0.02 1 931 106 98 VAL HG1 H 0.946 0.02 1 932 106 98 VAL CG1 C 21.115 0.05 1 933 106 98 VAL HG2 H 0.946 0.02 1 934 106 98 VAL CG2 C 21.115 0.05 1 935 107 99 PRO CD C 50.721 0.05 1 936 107 99 PRO CG C 27.259 0.05 1 937 107 99 PRO HG2 H 1.953 0.02 2 938 107 99 PRO HG3 H 1.881 0.02 2 939 107 99 PRO HD2 H 3.799 0.02 2 940 107 99 PRO HD3 H 3.614 0.02 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_constants_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name PDZ2-AS _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 5 THR H 5 THR HA 8.70 . . 0.5 2 3JHNHA 6 PHE H 6 PHE HA 6.82 . . 0.5 3 3JHNHA 7 GLU H 7 GLU HA 8.89 . . 0.5 4 3JHNHA 8 VAL H 8 VAL HA 9.22 . . 0.5 5 3JHNHA 9 GLU H 9 GLU HA 9.25 . . 0.5 6 3JHNHA 10 LEU H 10 LEU HA 9.83 . . 0.5 7 3JHNHA 11 ALA H 11 ALA HA 7.89 . . 0.5 8 3JHNHA 13 THR H 13 THR HA 8.49 . . 0.5 9 3JHNHA 19 ILE H 19 ILE HA 9.55 . . 0.5 10 3JHNHA 20 SER H 20 SER HA 9.76 . . 0.5 11 3JHNHA 21 VAL H 21 VAL HA 10.64 . . 0.5 12 3JHNHA 22 THR H 22 THR HA 8.53 . . 0.5 13 3JHNHA 23 VAL H 23 VAL HA 7.21 . . 0.5 14 3JHNHA 24 LEU H 24 LEU HA 9.15 . . 0.5 15 3JHNHA 26 ASP H 26 ASP HA 4.85 . . 0.5 16 3JHNHA 27 LYS H 27 LYS HA 6.69 . . 0.5 17 3JHNHA 30 VAL H 30 VAL HA 6.28 . . 0.5 18 3JHNHA 33 SER H 33 SER HA 7.65 . . 0.5 19 3JHNHA 34 VAL H 34 VAL HA 7.17 . . 0.5 20 3JHNHA 35 ARG H 35 ARG HA 7.13 . . 0.5 21 3JHNHA 36 HIS H 36 HIS HA 5.72 . . 0.5 22 3JHNHA 40 TYR H 40 TYR HA 6.52 . . 0.5 23 3JHNHA 41 VAL H 41 VAL HA 5.44 . . 0.5 24 3JHNHA 42 LYS H 42 LYS HA 8.50 . . 0.5 25 3JHNHA 43 ALA H 43 ALA HA 6.78 . . 0.5 26 3JHNHA 44 ILE H 44 ILE HA 9.56 . . 0.5 27 3JHNHA 45 ILE H 45 ILE HA 4.61 . . 0.5 28 3JHNHA 47 LYS H 47 LYS HA 6.62 . . 0.5 29 3JHNHA 51 GLU H 51 GLU HA 3.79 . . 0.5 30 3JHNHA 53 ASP H 53 ASP HA 4.67 . . 0.5 31 3JHNHA 55 ARG H 55 ARG HA 7.69 . . 0.5 32 3JHNHA 56 ILE H 56 ILE HA 8.36 . . 0.5 33 3JHNHA 57 HIS H 57 HIS HA 9.06 . . 0.5 34 3JHNHA 60 ASP H 60 ASP HA 5.30 . . 0.5 35 3JHNHA 61 ARG H 61 ARG HA 8.43 . . 0.5 36 3JHNHA 63 LEU H 63 LEU HA 8.15 . . 0.5 37 3JHNHA 64 ALA H 64 ALA HA 6.76 . . 0.5 38 3JHNHA 66 ASN H 66 ASN HA 6.63 . . 0.5 39 3JHNHA 70 LEU H 70 LEU HA 5.43 . . 0.5 40 3JHNHA 71 GLU H 71 GLU HA 4.05 . . 0.5 41 3JHNHA 73 ALA H 73 ALA HA 6.02 . . 0.5 42 3JHNHA 74 THR H 74 THR HA 8.20 . . 0.5 43 3JHNHA 77 GLN H 77 GLN HA 5.42 . . 0.5 44 3JHNHA 78 ALA H 78 ALA HA 4.25 . . 0.5 45 3JHNHA 80 GLU H 80 GLU HA 5.01 . . 0.5 46 3JHNHA 81 THR H 81 THR HA 3.79 . . 0.5 47 3JHNHA 84 ASN H 84 ASN HA 6.88 . . 0.5 48 3JHNHA 85 THR H 85 THR HA 8.51 . . 0.5 49 3JHNHA 88 VAL H 88 VAL HA 8.70 . . 0.5 50 3JHNHA 89 VAL H 89 VAL HA 9.21 . . 0.5 51 3JHNHA 90 HIS H 90 HIS HA 8.68 . . 0.5 52 3JHNHA 91 LEU H 91 LEU HA 9.31 . . 0.5 53 3JHNHA 92 LEU H 92 LEU HA 9.09 . . 0.5 54 3JHNHA 93 LEU H 93 LEU HA 9.00 . . 0.5 55 3JHNHA 94 GLU H 94 GLU HA 9.50 . . 0.5 56 3JHNHA 95 LYS H 95 LYS HA 4.37 . . 0.5 57 3JHNHA 97 GLN H 97 GLN HA 7.05 . . 0.5 58 3JHNHA 98 VAL H 98 VAL HA 6.92 . . 0.5 stop_ save_ save_residual_dipolar_couplings _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_1 stop_ _Details . _Sample_conditions_label . _Spectrometer_frequency_1H 800 _Text_data_format . _Text_data . loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error 1DHN 1 LYS H 1 LYS N -0.67 ? ? . . . 1DHN 3 GLY H 3 GLY N -3.402 ? ? . . . 1DHN 4 ASP H 4 ASP N 3.336 ? ? . . . 1DHN 5 THR H 5 THR N -6.655 ? ? . . . 1DHN 6 PHE H 6 PHE N -8.007 ? ? . . . 1DHN 7 GLU H 7 GLU N -7.399 ? ? . . . 1DHN 8 VAL H 8 VAL N -0.312 ? ? . . . 1DHN 9 GLU H 9 GLU N -1.118 ? ? . . . 1DHN 10 LEU H 10 LEU N 3.406 ? ? . . . 1DHN 11 ALA H 11 ALA N 3.16 ? ? . . . 1DHN 12 LYS H 12 LYS N 3.624 ? ? . . . 1DHN 13 THR H 13 THR N 1.869 ? ? . . . 1DHN 16 SER H 16 SER N 2.034 ? ? . . . 1DHN 19 ILE H 19 ILE N 4.067 ? ? . . . 1DHN 20 SER H 20 SER N 3.975 ? ? . . . 1DHN 22 THR H 22 THR N -5.394 ? ? . . . 1DHN 24 LEU H 24 LEU N -7.749 ? ? . . . 1DHN 34 VAL H 34 VAL N -5.088 ? ? . . . 1DHN 39 ILE H 39 ILE N -8.629 ? ? . . . 1DHN 40 TYR H 40 TYR N -10.111 ? ? . . . 1DHN 41 VAL H 41 VAL N -6.72 ? ? . . . 1DHN 42 LYS H 42 LYS N 4.272 ? ? . . . 1DHN 43 ALA H 43 ALA N 4.132 ? ? . . . 1DHN 44 ILE H 44 ILE N 3.991 ? ? . . . 1DHN 45 ILE H 45 ILE N 2.045 ? ? . . . 1DHN 47 LYS H 47 LYS N 0.132 ? ? . . . 1DHN 48 GLY H 48 GLY N 3.622 ? ? . . . 1DHN 49 ALA H 49 ALA N -0.412 ? ? . . . 1DHN 51 GLU H 51 GLU N -5.459 ? ? . . . 1DHN 52 SER H 52 SER N -0.628 ? ? . . . 1DHN 53 ASP H 53 ASP N -3.414 ? ? . . . 1DHN 54 GLY H 54 GLY N -8.017 ? ? . . . 1DHN 56 ILE H 56 ILE N 4.557 ? ? . . . 1DHN 57 HIS H 57 HIS N 2.959 ? ? . . . 1DHN 58 LYS H 58 LYS N 4.481 ? ? . . . 1DHN 59 GLY H 59 GLY N -0.803 ? ? . . . 1DHN 60 ASP H 60 ASP N 3.688 ? ? . . . 1DHN 61 ARG H 61 ARG N -7.45 ? ? . . . 1DHN 62 VAL H 62 VAL N -5.866 ? ? . . . 1DHN 63 LEU H 63 LEU N -1.127 ? ? . . . 1DHN 65 VAL H 65 VAL N 4.073 ? ? . . . 1DHN 66 ASN H 66 ASN N 3.17 ? ? . . . 1DHN 67 GLY H 67 GLY N 3.965 ? ? . . . 1DHN 68 VAL H 68 VAL N 3.13 ? ? . . . 1DHN 70 LEU H 70 LEU N -1.851 ? ? . . . 1DHN 73 ALA H 73 ALA N -2.558 ? ? . . . 1DHN 74 THR H 74 THR N 4.352 ? ? . . . 1DHN 76 LYS H 76 LYS N -1.636 ? ? . . . 1DHN 77 GLN H 77 GLN N 5.072 ? ? . . . 1DHN 78 ALA H 78 ALA N 1.069 ? ? . . . 1DHN 79 VAL H 79 VAL N -2.213 ? ? . . . 1DHN 80 GLU H 80 GLU N 4.839 ? ? . . . 1DHN 81 THR H 81 THR N 5.2 ? ? . . . 1DHN 82 LEU H 82 LEU N -1.873 ? ? . . . 1DHN 84 ASN H 84 ASN N 4.303 ? ? . . . 1DHN 88 VAL H 88 VAL N 3.781 ? ? . . . 1DHN 89 VAL H 89 VAL N 3.933 ? ? . . . 1DHN 90 HIS H 90 HIS N 3.099 ? ? . . . 1DHN 91 LEU H 91 LEU N -0.118 ? ? . . . 1DHN 92 LEU H 92 LEU N -5.102 ? ? . . . 1DHN 93 LEU H 93 LEU N -6.302 ? ? . . . 1DHN 94 GLU H 94 GLU N -8.42 ? ? . . . 1DHN 95 LYS H 95 LYS N -8.479 ? ? . . . 1DHN 96 GLY H 96 GLY N 5.373 ? ? . . . 1DHN 97 GLN H 97 GLN N -6.007 ? ? . . . 1DHN 98 VAL H 98 VAL N -0.261 ? ? . . . stop_ save_ save_T1_relaxation_label _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 800 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name PDZ2-AS _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 LYS N 1.75747 0.0878735 2 3 GLY N 1.78571 0.0892855 3 4 ASP N 1.91571 0.0957855 4 5 THR N 1.73611 0.0868055 5 6 PHE N 1.8797 0.093985 6 7 GLU N 1.70068 0.085034 7 8 VAL N 1.76056 0.088028 8 9 GLU N 1.70068 0.085034 9 10 LEU N 1.8315 0.091575 10 11 ALA N 1.73611 0.0868055 11 12 LYS N 1.75747 0.0878735 12 13 THR N 1.5748 0.07874 13 15 GLY N 1.64745 0.0823725 14 16 SER N 1.71821 0.0859105 15 17 LEU N 1.13507 0.0567535 16 18 GLY N 1.99601 0.0998005 17 19 ILE N 1.82482 0.091241 18 20 SER N 1.7094 0.08547 19 21 VAL N 1.97628 0.098814 20 22 THR N 1.85874 0.092937 21 24 LEU N 1.91939 0.0959695 22 25 PHE N 1.87266 0.093633 23 26 ASP N 1.67224 0.083612 24 27 LYS N 1.6129 0.080645 25 28 GLY N 1.51515 0.0757575 26 29 GLY N 1.36054 0.068027 27 30 VAL N 1.65837 0.0829185 28 34 VAL N 1.63399 0.0816995 29 35 ARG N 1.65563 0.0827815 30 37 GLY N 2.079 0.10395 31 38 GLY N 1.87617 0.0938085 32 39 ILE N 1.68919 0.0844595 33 40 TYR N 1.72712 0.086356 34 41 VAL N 1.94932 0.097466 35 42 LYS N 1.7094 0.08547 36 43 ALA N 1.8797 0.093985 37 44 ILE N 1.66945 0.0834725 38 45 ILE N 1.81159 0.0905795 39 47 LYS N 1.69779 0.0848895 40 48 GLY N 1.78571 0.0892855 41 49 ALA N 1.91939 0.0959695 42 50 ALA N 1.68919 0.0844595 43 51 GLU N 1.84162 0.092081 44 52 SER N 1.76678 0.088339 45 53 ASP N 1.8018 0.09009 46 54 GLY N 1.73611 0.0868055 47 55 ARG N 1.80832 0.090416 48 56 ILE N 1.69779 0.0848895 49 57 HIS N 1.85529 0.0927645 50 58 LYS N 1.83824 0.091912 51 59 GLY N 1.88324 0.094162 52 60 ASP N 1.8315 0.091575 53 61 ARG N 1.95312 0.097656 54 62 VAL N 1.91205 0.0956025 55 63 LEU N 1.74216 0.087108 56 64 ALA N 1.73611 0.0868055 57 65 VAL N 1.55763 0.0778815 58 66 ASN N 1.70068 0.085034 59 67 GLY N 1.80505 0.0902525 60 70 LEU N 1.83486 0.091743 61 71 GLU N 1.75131 0.0875655 62 72 GLY N 1.67504 0.083752 63 73 ALA N 1.91939 0.0959695 64 74 THR N 1.73913 0.0869565 65 75 HIS N 1.83486 0.091743 66 76 LYS N 1.76678 0.088339 67 77 GLN N 1.66945 0.0834725 68 78 ALA N 1.75747 0.0878735 69 79 VAL N 1.72117 0.0860585 70 80 GLU N 1.76678 0.088339 71 81 THR N 1.82815 0.0914075 72 82 LEU N 1.7094 0.08547 73 83 ARG N 1.51745 0.0758725 74 84 ASN N 1.62602 0.081301 75 85 THR N 1.47275 0.0736375 76 86 GLY N 1.39276 0.069638 77 87 GLN N 1.7094 0.08547 78 88 VAL N 1.68634 0.084317 79 89 VAL N 1.82149 0.0910745 80 90 HIS N 1.85874 0.092937 81 91 LEU N 1.68919 0.0844595 82 92 LEU N 1.78891 0.0894455 83 93 LEU N 1.80832 0.090416 84 94 GLU N 1.76991 0.0884955 85 95 LYS N 1.92678 0.096339 86 96 GLY N 1.79533 0.0897665 87 97 GLN N 1.63934 0.081967 88 98 VAL N 1.54321 0.0771605 stop_ save_ save_T2_relaxation_label _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 800 _T2_coherence_type Nz _T2_value_units s-1 _Mol_system_component_name PDZ2-AS _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 LYS N 7.95684 0.397842 . . 2 3 GLY N 7.92211 0.396105 . . 3 4 ASP N 8.35743 0.417872 . . 4 5 THR N 8.12282 0.406141 . . 5 6 PHE N 8.96933 0.448466 . . 6 7 GLU N 8.49315 0.424658 . . 7 8 VAL N 8.88802 0.444401 . . 8 9 GLU N 8.31594 0.415797 . . 9 10 LEU N 9.14838 0.457419 . . 10 11 ALA N 9.24941 0.462471 . . 11 12 LYS N 7.98046 0.399023 . . 12 13 THR N 7.49361 0.374681 . . 13 15 GLY N 9.50869 0.475434 . . 14 16 SER N 9.30224 0.465112 . . 15 17 LEU N 2.88289 0.144145 . . 16 18 GLY N 10.2869 0.514345 . . 17 19 ILE N 9.1856 0.45928 . . 18 20 SER N 8.29524 0.414762 . . 19 21 VAL N 11.2392 0.56196 . . 20 22 THR N 8.63342 0.431671 . . 21 24 LEU N 9.29005 0.464503 . . 22 25 PHE N 8.00557 0.400279 . . 23 26 ASP N 9.3762 0.46881 . . 24 27 LYS N 5.4109 0.270545 . . 25 28 GLY N 7.77418 0.388709 . . 26 29 GLY N 5.28298 0.264149 . . 27 30 VAL N 5.53073 0.276537 . . 28 34 VAL N 6.32495 0.316248 . . 29 35 ARG N 6.63293 0.331647 . . 30 36 HIS N 2.65897 0.132948 . . 31 37 GLY N 9.93098 0.496549 . . 32 39 ILE N 6.81166 0.340583 . . 33 40 TYR N 9.00203 0.450101 . . 34 41 VAL N 8.58494 0.429247 . . 35 42 LYS N 9.87791 0.493896 . . 36 43 ALA N 8.06465 0.403233 . . 37 44 ILE N 7.94609 0.397305 . . 38 45 ILE N 9.54271 0.477135 . . 39 47 LYS N 9.01104 0.450552 . . 40 48 GLY N 9.43049 0.471525 . . 41 49 ALA N 9.08381 0.45419 . . 42 51 GLU N 9.61021 0.480511 . . 43 52 SER N 7.91979 0.395989 . . 44 53 ASP N 8.2373 0.411865 . . 45 54 GLY N 8.41772 0.420886 . . 46 55 ARG N 8.40626 0.420313 . . 47 56 ILE N 7.7306 0.38653 . . 48 57 HIS N 7.61893 0.380947 . . 49 58 LYS N 8.92857 0.446429 . . 50 59 GLY N 8.80104 0.440052 . . 51 60 ASP N 9.18097 0.459049 . . 52 61 ARG N 10.1719 0.508595 . . 53 62 VAL N 8.49387 0.424694 . . 54 63 LEU N 9.89932 0.494966 . . 55 64 ALA N 8.19672 0.409836 . . 56 65 VAL N 6.79145 0.339573 . . 57 66 ASN N 8.69044 0.434522 . . 58 67 GLY N 8.71293 0.435647 . . 59 70 LEU N 5.72174 0.286087 . . 60 71 GLU N 7.17391 0.358696 . . 61 72 GLY N 8.42098 0.421049 . . 62 73 ALA N 8.06868 0.403434 . . 63 74 THR N 9.0876 0.45438 . . 64 75 HIS N 9.32679 0.46634 . . 65 76 LYS N 8.4035 0.420175 . . 66 77 GLN N 9.3478 0.46739 . . 67 78 ALA N 10.0571 0.502855 . . 68 79 VAL N 9.00925 0.450462 . . 69 80 GLU N 8.74302 0.437151 . . 70 81 THR N 8.00000 0.40000 . . 71 82 LEU N 7.21428 0.360714 . . 72 83 ARG N 6.79777 0.339889 . . 73 84 ASN N 8.88328 0.444164 . . 74 85 THR N 7.05602 0.352801 . . 75 86 GLY N 5.92077 0.296039 . . 76 87 GLN N 8.00282 0.400141 . . 77 88 VAL N 7.81616 0.390808 . . 78 89 VAL N 8.65291 0.432646 . . 79 90 HIS N 9.16179 0.45809 . . 80 91 LEU N 9.71855 0.485928 . . 81 93 LEU N 9.7641 0.488205 . . 82 94 GLU N 7.82803 0.391402 . . 83 95 LYS N 8.89648 0.444824 . . 84 96 GLY N 9.90305 0.495153 . . 85 97 GLN N 7.6337 0.381685 . . 86 98 VAL N 3.38206 0.169103 . . stop_ save_ save_heteronuclear_NOE _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name PDZ2-AS _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 1 LYS 0.7301 0.036505 3 GLY 0.8938 0.04469 4 ASP 0.6019 0.030095 5 THR 0.6688 0.03344 6 PHE 0.8169 0.040845 7 GLU 0.8906 0.04453 8 VAL 1.0080 0.0504 9 GLU 0.6220 0.0311 10 LEU 0.9954 0.04977 11 ALA 0.8003 0.040015 12 LYS 0.8456 0.04228 13 THR 0.6186 0.03093 14 ASP 0.5538 0.02769 15 GLY 0.9475 0.047375 16 SER 0.8030 0.04015 17 LEU -0.2226 0.01113 18 GLY 0.7082 0.03541 19 ILE 0.8863 0.044315 20 SER 0.8448 0.04224 21 VAL 0.7107 0.035535 22 THR 0.4819 0.024095 24 LEU 0.8431 0.042155 25 PHE 0.7501 0.037505 26 ASP 0.9240 0.0462 27 LYS 0.5040 0.0252 28 GLY 0.2903 0.014515 29 GLY 0.1805 0.009025 30 VAL 0.3142 0.01571 34 VAL 0.2602 0.01301 35 ARG 0.1983 0.009915 36 HIS -0.6401 0.032005 37 GLY 0.6807 0.034035 39 ILE 0.5625 0.028125 40 TYR 0.7592 0.03796 41 VAL 0.9184 0.04592 42 LYS 0.3699 0.018495 43 ALA 0.6684 0.03342 44 ILE 0.6458 0.03229 45 ILE 0.6895 0.034475 47 LYS 0.6406 0.03203 48 GLY 0.9671 0.048355 49 ALA 0.9777 0.048885 50 ALA 0.9425 0.047125 51 GLU 0.9671 0.048355 52 SER 0.7855 0.039275 53 ASP 0.7882 0.03941 54 GLY 0.9020 0.0451 55 ARG 0.9676 0.04838 56 ILE 0.7489 0.037445 57 HIS 1.0042 0.05021 58 LYS 0.8629 0.043145 59 GLY 0.7432 0.03716 60 ASP 0.7762 0.03881 61 ARG 0.8540 0.0427 62 VAL 1.0045 0.050225 63 LEU 0.9193 0.045965 64 ALA 0.7454 0.03727 65 VAL 0.5203 0.026015 66 ASN 0.7002 0.03501 67 GLY 0.6177 0.030885 69 SER 0.8347 0.041735 70 LEU 0.5796 0.02898 71 GLU 0.5645 0.028225 72 GLY 1.1060 0.0553 73 ALA 1.1408 0.05704 74 THR 0.7353 0.036765 75 HIS 0.9845 0.049225 76 LYS 0.7842 0.03921 77 GLN 0.7421 0.037105 78 ALA 0.6694 0.03347 79 VAL 0.7708 0.03854 80 GLU 0.7804 0.03902 81 THR 0.6760 0.0338 82 LEU 0.5671 0.028355 83 ARG 0.5728 0.02864 84 ASN 0.7098 0.03549 85 THR 0.7906 0.03953 86 GLY 0.6238 0.03119 87 GLN 1.1388 0.05694 88 VAL 0.7001 0.035005 89 VAL 0.9029 0.045145 90 HIS 1.0241 0.051205 91 LEU 0.8615 0.043075 92 LEU 0.6509 0.032545 93 LEU 0.8173 0.040865 94 GLU 0.7123 0.035615 95 LYS 0.6631 0.033155 96 GLY 0.7766 0.03883 97 GLN 0.7577 0.037885 98 VAL -0.2879 0.014395 stop_ save_ save_H_exchange_protection_factor_2 _Saveframe_category H_exchange_protection_factors _Details . _Sample_label $condition_2 _Sample_conditions_label $condition_2 _Standard_values_source_citation_label . _Mol_system_component_name PDZ2-AS _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _H_exchange_protection_factor_value _H_exchange_protection_factor_value_error 5 THR H 6.9 . 6 PHE H 37.4 . 7 GLU H 8.8 . 8 VAL H 104.5 . 10 LEU H 89.1 . 11 ALA H 11.3 . 12 LYS H 19.7 . 22 THR H 6.0 . 24 LEU H 5.8 . 40 TYR H 26.3 . 41 VAL H 60.0 . 42 LYS H 68.7 . 43 ALA H 87.7 . 45 ILE H 34.0 . 47 LYS H 4.0 . 48 GLY H 14.9 . 49 ALA H 8.1 . 51 GLU H 16.5 . 52 SER H 5.3 . 53 ASP H 18.0 . 54 GLY H 24.8 . 55 ARG H 26.2 . 56 ILE H 24.1 . 57 HIS H 21.3 . 58 LYS H 263.5 . 59 GLY H 8.7 . 60 ASP H 100.5 . 61 ARG H 92.5 . 62 VAL H 4.4 . 63 LEU H 52.7 . 64 ALA H 29.1 . 65 VAL H 73.0 . 66 ASN H 38.6 . 68 VAL H 97.3 . 70 LEU H 15.1 . 71 GLU H 0.8 . 73 ALA H 1.6 . 74 THR H 2.2 . 77 GLN H 1.8 . 78 ALA H 3.6 . 80 GLU H 9.9 . 81 THR H 23.0 . 82 LEU H 9.1 . 83 ARG H 6.1 . 87 GLN H 23.2 . 88 VAL H 5.0 . 89 VAL H 125.7 . 91 LEU H 32.1 . 92 LEU H 47.6 . 93 LEU H 65.4 . 94 GLU H 65.4 . 95 LYS H 50.6 . 96 GLY H 10.6 . 97 GLN H 16.1 . 98 VAL H 7.23 . stop_ save_