data_16643 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RDC refined high resolution structure of the third SH3 domain of CD2AP ; _BMRB_accession_number 16643 _BMRB_flat_file_name bmr16643.str _Entry_type original _Submission_date 2009-12-21 _Accession_date 2009-12-21 _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 'Ortega Roldan' Jose-Luis . . 2 Azuaga Ana I. . 3 'van Nuland' Nico A.J. . 4 Blackledge Martin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 216 "13C chemical shifts" 118 "15N chemical shifts" 61 "residual dipolar couplings" 230 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-01 update BMRB 'update entry citation' 2011-05-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure, dynamics and thermodynamics of the three SH3 domains of CD2AP.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21519904 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Roldan 'Jose L Ortega' . . 2 Blackledge Martin . . 3 'van Nuland' Nico A.J. . 4 Azuaga Ana I. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 50 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 103 _Page_last 117 _Year 2011 _Details . loop_ _Keyword CD2AP 'SH3 domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CD2AP SH3-C monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CD2AP SH3-C monomer' $SH3-C stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SH3-C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH3-C _Molecular_mass 7148.993 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GAMGAKEYCRTLFPYTGTNE DELTFREGEIIHLISKETGE AGWWKGELNGKEGVFPDNFA VQIS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 ALA 6 LYS 7 GLU 8 TYR 9 CYS 10 ARG 11 THR 12 LEU 13 PHE 14 PRO 15 TYR 16 THR 17 GLY 18 THR 19 ASN 20 GLU 21 ASP 22 GLU 23 LEU 24 THR 25 PHE 26 ARG 27 GLU 28 GLY 29 GLU 30 ILE 31 ILE 32 HIS 33 LEU 34 ILE 35 SER 36 LYS 37 GLU 38 THR 39 GLY 40 GLU 41 ALA 42 GLY 43 TRP 44 TRP 45 LYS 46 GLY 47 GLU 48 LEU 49 ASN 50 GLY 51 LYS 52 GLU 53 GLY 54 VAL 55 PHE 56 PRO 57 ASP 58 ASN 59 PHE 60 ALA 61 VAL 62 GLN 63 ILE 64 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 BMRB 15407 SH3-C 100.00 64 100.00 100.00 1.58e-38 PDB 2JTE "Third Sh3 Domain Of Cd2ap" 100.00 64 100.00 100.00 1.58e-38 PDB 2KRO "Rdc Refined High Resolution Structure Of The Third Sh3 Domain Of Cd2ap" 100.00 64 100.00 100.00 1.58e-38 PDB 2LZ6 "Distinct Ubiquitin Binding Modes Exhibited By Sh3 Domains: Molecular Determinants And Functional Implications" 93.75 60 100.00 100.00 1.62e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SH3-C Mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $SH3-C 'recombinant technology' . Escherichia coli . pETM-11 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 $SH3-C 1 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Partially aligned in a mixture of 5% Penta-ethyleneglycol monododecyl ether and hexanol. NaPi 50mM. DTT 1mM. pH 6.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling SH3-C 0.6-0.8 mM '[U-98% 13C; U-98% 15N]' 'PEME:hexanol mixture' 5 % 'natural abundance' NaPi 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 'SCULPTOR-CNS 1.2' loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 'Hus, Marion and Blackledge' . . stop_ loop_ _Task refinement stop_ _Details 'RDC refinement using SCULPTOR' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_JNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO JNH' _Sample_label $sample_2 save_ save_3D_HNCO_JHNC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO JHNC' _Sample_label $sample_2 save_ save_3D_HNCO_JCC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO JCC' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_JCaHa_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA JCaHa' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' 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 'CD2AP SH3-C 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 GLY HA2 H 3.8310 0.015 2 2 1 1 GLY HA3 H 3.8310 0.015 2 3 2 2 ALA H H 8.6490 0.015 1 4 2 2 ALA HA H 4.3450 0.015 1 5 2 2 ALA HB H 1.3800 0.015 1 6 2 2 ALA CA C 52.5600 0.05 1 7 2 2 ALA CB C 19.4100 0.05 1 8 2 2 ALA N N 123.8880 0.05 1 9 3 3 MET H H 8.5660 0.015 1 10 3 3 MET HA H 4.4450 0.015 1 11 3 3 MET HB2 H 2.0550 0.015 2 12 3 3 MET HB3 H 2.0550 0.015 2 13 3 3 MET CA C 55.6580 0.05 1 14 3 3 MET CB C 32.7110 0.05 1 15 3 3 MET N N 120.1420 0.05 1 16 4 4 GLY H H 8.5170 0.015 1 17 4 4 GLY HA2 H 3.9480 0.015 2 18 4 4 GLY HA3 H 3.9480 0.015 2 19 4 4 GLY CA C 45.2070 0.05 1 20 4 4 GLY N N 110.8650 0.05 1 21 5 5 ALA H H 8.1250 0.015 1 22 5 5 ALA HA H 4.3320 0.015 1 23 5 5 ALA HB H 1.3890 0.015 1 24 5 5 ALA CA C 52.4710 0.05 1 25 5 5 ALA CB C 19.5530 0.05 1 26 5 5 ALA N N 123.5690 0.05 1 27 6 6 LYS H H 8.3800 0.015 1 28 6 6 LYS HA H 4.2880 0.015 1 29 6 6 LYS HB2 H 1.6610 0.015 2 30 6 6 LYS HB3 H 1.4740 0.015 2 31 6 6 LYS CA C 56.2250 0.05 1 32 6 6 LYS CB C 33.5900 0.05 1 33 6 6 LYS N N 121.1970 0.05 1 34 7 7 GLU H H 8.5770 0.015 1 35 7 7 GLU HA H 4.5700 0.015 1 36 7 7 GLU HB2 H 1.9130 0.015 2 37 7 7 GLU HB3 H 1.9130 0.015 2 38 7 7 GLU CA C 55.5820 0.05 1 39 7 7 GLU CB C 31.7840 0.05 1 40 7 7 GLU N N 121.3010 0.05 1 41 8 8 TYR H H 8.7810 0.015 1 42 8 8 TYR HA H 5.5850 0.015 1 43 8 8 TYR HB2 H 2.9130 0.015 2 44 8 8 TYR HB3 H 2.6760 0.015 2 45 8 8 TYR CA C 56.9510 0.05 1 46 8 8 TYR CB C 43.0580 0.05 1 47 8 8 TYR N N 119.2880 0.05 1 48 9 9 CYS H H 9.4370 0.015 1 49 9 9 CYS HA H 5.5870 0.015 1 50 9 9 CYS HB2 H 2.7420 0.015 2 51 9 9 CYS HB3 H 2.7420 0.015 2 52 9 9 CYS CA C 55.5140 0.05 1 53 9 9 CYS CB C 32.6290 0.05 1 54 9 9 CYS N N 115.1680 0.05 1 55 10 10 ARG H H 9.0990 0.015 1 56 10 10 ARG HA H 5.4510 0.015 1 57 10 10 ARG HB2 H 1.6330 0.015 2 58 10 10 ARG HB3 H 1.4760 0.015 2 59 10 10 ARG CA C 53.4700 0.05 1 60 10 10 ARG CB C 33.4180 0.05 1 61 10 10 ARG N N 122.5770 0.05 1 62 11 11 THR H H 9.1370 0.015 1 63 11 11 THR HA H 4.4270 0.015 1 64 11 11 THR CA C 61.4210 0.05 1 65 11 11 THR CB C 69.6310 0.05 1 66 11 11 THR N N 117.9920 0.05 1 67 12 12 LEU H H 9.2620 0.015 1 68 12 12 LEU HA H 4.0840 0.015 1 69 12 12 LEU HB2 H 0.8970 0.015 2 70 12 12 LEU HB3 H 0.6070 0.015 2 71 12 12 LEU CA C 55.3130 0.05 1 72 12 12 LEU CB C 44.7040 0.05 1 73 12 12 LEU N N 124.7040 0.05 1 74 13 13 PHE H H 7.4540 0.015 1 75 13 13 PHE CA C 53.4570 0.05 1 76 13 13 PHE CB C 41.9040 0.05 1 77 13 13 PHE N N 114.8980 0.05 1 78 14 14 PRO HA H 4.7540 0.015 1 79 14 14 PRO HB2 H 2.3840 0.015 2 80 14 14 PRO HB3 H 2.0990 0.015 2 81 14 14 PRO CA C 62.4420 0.05 1 82 14 14 PRO CB C 32.6680 0.05 1 83 15 15 TYR H H 8.2110 0.015 1 84 15 15 TYR HA H 4.4090 0.015 1 85 15 15 TYR HB2 H 2.4490 0.015 2 86 15 15 TYR HB3 H 1.1860 0.015 2 87 15 15 TYR CA C 58.4220 0.05 1 88 15 15 TYR CB C 42.9230 0.05 1 89 15 15 TYR N N 121.1420 0.05 1 90 16 16 THR H H 7.4260 0.015 1 91 16 16 THR HA H 4.1870 0.015 1 92 16 16 THR HB H 3.6420 0.015 1 93 16 16 THR CA C 60.9590 0.05 1 94 16 16 THR CB C 69.3780 0.05 1 95 16 16 THR N N 123.8870 0.05 1 96 17 17 GLY H H 8.2560 0.015 1 97 17 17 GLY HA2 H 4.1370 0.015 2 98 17 17 GLY HA3 H 3.4540 0.015 2 99 17 17 GLY CA C 46.3580 0.05 1 100 17 17 GLY N N 115.1920 0.05 1 101 18 18 THR H H 9.0260 0.015 1 102 18 18 THR HA H 4.2170 0.015 1 103 18 18 THR CA C 62.6700 0.05 1 104 18 18 THR CB C 69.8800 0.05 1 105 18 18 THR N N 115.3880 0.05 1 106 19 19 ASN H H 7.6150 0.015 1 107 19 19 ASN HA H 4.7160 0.015 1 108 19 19 ASN HB2 H 2.9150 0.015 2 109 19 19 ASN HB3 H 2.9150 0.015 2 110 19 19 ASN CA C 52.2140 0.05 1 111 19 19 ASN CB C 40.2590 0.05 1 112 19 19 ASN N N 115.9150 0.05 1 113 20 20 GLU H H 8.9220 0.015 1 114 20 20 GLU HA H 4.1760 0.015 1 115 20 20 GLU HB2 H 2.1460 0.015 2 116 20 20 GLU HB3 H 2.0660 0.015 2 117 20 20 GLU CA C 58.7040 0.05 1 118 20 20 GLU CB C 29.5430 0.05 1 119 20 20 GLU N N 118.0720 0.05 1 120 21 21 ASP H H 8.4860 0.015 1 121 21 21 ASP HA H 4.8120 0.015 1 122 21 21 ASP HB2 H 2.7850 0.015 2 123 21 21 ASP HB3 H 2.7850 0.015 2 124 21 21 ASP CA C 54.7520 0.05 1 125 21 21 ASP CB C 40.8290 0.05 1 126 21 21 ASP N N 117.7660 0.05 1 127 22 22 GLU H H 7.5670 0.015 1 128 22 22 GLU HA H 5.2110 0.015 1 129 22 22 GLU HB2 H 2.6440 0.015 2 130 22 22 GLU HB3 H 2.0550 0.015 2 131 22 22 GLU CA C 54.8920 0.05 1 132 22 22 GLU CB C 33.2990 0.05 1 133 22 22 GLU N N 118.9110 0.05 1 134 23 23 LEU H H 8.5280 0.015 1 135 23 23 LEU HA H 4.4940 0.015 1 136 23 23 LEU HB2 H 1.6480 0.015 2 137 23 23 LEU HB3 H 1.6480 0.015 2 138 23 23 LEU CA C 54.6060 0.05 1 139 23 23 LEU CB C 44.9300 0.05 1 140 23 23 LEU N N 121.9030 0.05 1 141 24 24 THR H H 7.4330 0.015 1 142 24 24 THR HA H 4.7150 0.015 1 143 24 24 THR HB H 3.9300 0.015 1 144 24 24 THR CA C 61.5390 0.05 1 145 24 24 THR CB C 72.1840 0.05 1 146 24 24 THR N N 113.4450 0.05 1 147 25 25 PHE H H 8.7920 0.015 1 148 25 25 PHE HA H 5.0670 0.015 1 149 25 25 PHE HB2 H 3.3470 0.015 2 150 25 25 PHE HB3 H 3.1390 0.015 2 151 25 25 PHE CA C 55.1690 0.05 1 152 25 25 PHE CB C 40.4690 0.05 1 153 25 25 PHE N N 119.9970 0.05 1 154 26 26 ARG H H 9.6470 0.015 1 155 26 26 ARG HA H 4.6630 0.015 1 156 26 26 ARG HB2 H 2.0590 0.015 2 157 26 26 ARG HB3 H 1.8400 0.015 2 158 26 26 ARG CA C 54.2900 0.05 1 159 26 26 ARG CB C 31.6070 0.05 1 160 26 26 ARG N N 121.1910 0.05 1 161 27 27 GLU H H 9.3390 0.015 1 162 27 27 GLU HA H 3.6850 0.015 1 163 27 27 GLU HB2 H 1.8120 0.015 2 164 27 27 GLU HB3 H 1.6580 0.015 2 165 27 27 GLU CA C 57.7820 0.05 1 166 27 27 GLU CB C 29.4500 0.05 1 167 27 27 GLU N N 121.5950 0.05 1 168 28 28 GLY H H 8.1540 0.015 1 169 28 28 GLY HA2 H 4.0450 0.015 2 170 28 28 GLY HA3 H 3.4820 0.015 2 171 28 28 GLY CA C 45.9540 0.05 1 172 28 28 GLY N N 112.8940 0.05 1 173 29 29 GLU H H 8.0010 0.015 1 174 29 29 GLU HA H 4.4320 0.015 1 175 29 29 GLU HB2 H 1.9630 0.015 2 176 29 29 GLU HB3 H 1.7490 0.015 2 177 29 29 GLU CA C 56.6370 0.05 1 178 29 29 GLU CB C 31.2270 0.05 1 179 29 29 GLU N N 120.4380 0.05 1 180 30 30 ILE H H 8.4390 0.015 1 181 30 30 ILE HA H 4.9130 0.015 1 182 30 30 ILE HB H 1.8650 0.015 1 183 30 30 ILE CA C 59.0640 0.05 1 184 30 30 ILE CB C 37.1210 0.05 1 185 30 30 ILE N N 121.1900 0.05 1 186 31 31 ILE H H 9.0090 0.015 1 187 31 31 ILE HA H 4.2360 0.015 1 188 31 31 ILE HB H 1.5160 0.015 1 189 31 31 ILE CA C 59.9290 0.05 1 190 31 31 ILE CB C 41.3650 0.05 1 191 31 31 ILE N N 127.5040 0.05 1 192 32 32 HIS H H 8.5330 0.015 1 193 32 32 HIS HA H 4.8160 0.015 1 194 32 32 HIS HB2 H 3.5370 0.015 2 195 32 32 HIS HB3 H 3.3080 0.015 2 196 32 32 HIS CA C 53.7240 0.05 1 197 32 32 HIS CB C 28.9900 0.05 1 198 32 32 HIS N N 125.9530 0.05 1 199 33 33 LEU H H 8.7790 0.015 1 200 33 33 LEU HA H 4.1040 0.015 1 201 33 33 LEU HB2 H 1.4030 0.015 2 202 33 33 LEU HB3 H 1.1510 0.015 2 203 33 33 LEU CA C 55.6790 0.05 1 204 33 33 LEU CB C 43.0310 0.05 1 205 33 33 LEU N N 133.7920 0.05 1 206 34 34 ILE H H 8.7580 0.015 1 207 34 34 ILE HA H 3.7970 0.015 1 208 34 34 ILE HB H 1.1860 0.015 1 209 34 34 ILE CA C 62.0230 0.05 1 210 34 34 ILE CB C 39.1130 0.05 1 211 34 34 ILE N N 126.7010 0.05 1 212 35 35 SER H H 7.6630 0.015 1 213 35 35 SER HA H 4.3840 0.015 1 214 35 35 SER HB2 H 3.8910 0.015 2 215 35 35 SER HB3 H 3.3080 0.015 2 216 35 35 SER CA C 57.5770 0.05 1 217 35 35 SER CB C 64.9680 0.05 1 218 35 35 SER N N 109.5910 0.05 1 219 36 36 LYS H H 8.7370 0.015 1 220 36 36 LYS HA H 4.1900 0.015 1 221 36 36 LYS HB2 H 1.8000 0.015 2 222 36 36 LYS HB3 H 1.3550 0.015 2 223 36 36 LYS CA C 56.3270 0.05 1 224 36 36 LYS CB C 32.9620 0.05 1 225 36 36 LYS N N 124.9790 0.05 1 226 37 37 GLU H H 8.2860 0.015 1 227 37 37 GLU HA H 4.8130 0.015 1 228 37 37 GLU HB2 H 1.9770 0.015 2 229 37 37 GLU HB3 H 1.8400 0.015 2 230 37 37 GLU CA C 55.0960 0.05 1 231 37 37 GLU CB C 30.4150 0.05 1 232 37 37 GLU N N 120.3770 0.05 1 233 38 38 THR H H 8.9550 0.015 1 234 38 38 THR HA H 4.3990 0.015 1 235 38 38 THR CA C 61.3020 0.05 1 236 38 38 THR CB C 70.4340 0.05 1 237 38 38 THR N N 114.4830 0.05 1 238 39 39 GLY H H 8.6120 0.015 1 239 39 39 GLY HA2 H 4.3010 0.015 2 240 39 39 GLY HA3 H 3.6360 0.015 2 241 39 39 GLY CA C 45.1510 0.05 1 242 39 39 GLY N N 111.1410 0.05 1 243 40 40 GLU H H 7.5990 0.015 1 244 40 40 GLU HA H 4.5580 0.015 1 245 40 40 GLU HB2 H 1.8080 0.015 2 246 40 40 GLU HB3 H 1.6420 0.015 2 247 40 40 GLU CA C 54.5320 0.05 1 248 40 40 GLU CB C 31.4080 0.05 1 249 40 40 GLU N N 120.2450 0.05 1 250 41 41 ALA H H 8.7140 0.015 1 251 41 41 ALA HA H 4.2900 0.015 1 252 41 41 ALA HB H 1.4310 0.015 1 253 41 41 ALA CA C 53.8300 0.05 1 254 41 41 ALA CB C 18.2680 0.05 1 255 41 41 ALA N N 129.5050 0.05 1 256 42 42 GLY H H 8.8700 0.015 1 257 42 42 GLY HA2 H 4.0340 0.015 2 258 42 42 GLY HA3 H 3.6300 0.015 2 259 42 42 GLY CA C 45.1270 0.05 1 260 42 42 GLY N N 109.3890 0.05 1 261 43 43 TRP H H 7.4340 0.015 1 262 43 43 TRP HA H 4.7880 0.015 1 263 43 43 TRP HB2 H 2.8620 0.015 2 264 43 43 TRP HB3 H 2.8620 0.015 2 265 43 43 TRP CA C 56.4570 0.05 1 266 43 43 TRP CB C 31.3310 0.05 1 267 43 43 TRP N N 119.9220 0.05 1 268 44 44 TRP H H 8.6630 0.015 1 269 44 44 TRP HA H 5.0690 0.015 1 270 44 44 TRP HB2 H 2.6370 0.015 2 271 44 44 TRP HB3 H 1.8720 0.015 2 272 44 44 TRP CA C 52.9150 0.05 1 273 44 44 TRP CB C 33.7470 0.05 1 274 44 44 TRP N N 123.5380 0.05 1 275 45 45 LYS H H 8.7640 0.015 1 276 45 45 LYS HA H 5.2140 0.015 1 277 45 45 LYS HB2 H 1.6880 0.015 2 278 45 45 LYS HB3 H 1.5480 0.015 2 279 45 45 LYS CA C 54.8660 0.05 1 280 45 45 LYS CB C 35.6530 0.05 1 281 45 45 LYS N N 117.9310 0.05 1 282 46 46 GLY H H 9.5710 0.015 1 283 46 46 GLY HA2 H 5.0380 0.015 2 284 46 46 GLY HA3 H 3.7580 0.015 2 285 46 46 GLY CA C 45.5130 0.05 1 286 46 46 GLY N N 114.4570 0.05 1 287 47 47 GLU H H 8.9410 0.015 1 288 47 47 GLU HA H 5.6240 0.015 1 289 47 47 GLU HB2 H 2.0910 0.015 2 290 47 47 GLU HB3 H 1.9450 0.015 2 291 47 47 GLU CA C 54.3990 0.05 1 292 47 47 GLU CB C 33.0040 0.05 1 293 47 47 GLU N N 119.3970 0.05 1 294 48 48 LEU H H 9.0430 0.015 1 295 48 48 LEU HA H 4.7680 0.015 1 296 48 48 LEU HB2 H 1.8870 0.015 2 297 48 48 LEU HB3 H 1.3700 0.015 2 298 48 48 LEU CA C 54.3570 0.05 1 299 48 48 LEU CB C 46.3450 0.05 1 300 48 48 LEU N N 127.4300 0.05 1 301 49 49 ASN H H 9.8750 0.015 1 302 49 49 ASN HA H 4.4920 0.015 1 303 49 49 ASN HB2 H 3.1380 0.015 2 304 49 49 ASN HB3 H 2.8490 0.015 2 305 49 49 ASN CA C 54.4440 0.05 1 306 49 49 ASN CB C 37.7590 0.05 1 307 49 49 ASN N N 127.5380 0.05 1 308 50 50 GLY H H 9.3340 0.015 1 309 50 50 GLY HA2 H 4.2600 0.015 2 310 50 50 GLY HA3 H 3.6670 0.015 2 311 50 50 GLY CA C 45.5110 0.05 1 312 50 50 GLY N N 105.2150 0.05 1 313 51 51 LYS H H 7.8270 0.015 1 314 51 51 LYS HA H 4.6860 0.015 1 315 51 51 LYS HB2 H 1.9690 0.015 2 316 51 51 LYS HB3 H 1.8330 0.015 2 317 51 51 LYS CA C 54.9040 0.05 1 318 51 51 LYS CB C 34.7250 0.05 1 319 51 51 LYS N N 122.4550 0.05 1 320 52 52 GLU H H 8.6540 0.015 1 321 52 52 GLU HA H 5.5230 0.015 1 322 52 52 GLU HB2 H 1.9610 0.015 2 323 52 52 GLU HB3 H 1.8430 0.015 2 324 52 52 GLU CA C 54.1570 0.05 1 325 52 52 GLU CB C 32.4350 0.05 1 326 52 52 GLU N N 122.9070 0.05 1 327 53 53 GLY H H 9.0700 0.015 1 328 53 53 GLY HA2 H 4.4930 0.015 2 329 53 53 GLY HA3 H 3.9470 0.015 2 330 53 53 GLY CA C 45.8480 0.05 1 331 53 53 GLY N N 109.4690 0.05 1 332 54 54 VAL H H 8.9390 0.015 1 333 54 54 VAL HA H 6.1750 0.015 1 334 54 54 VAL HB H 2.5160 0.015 1 335 54 54 VAL CA C 59.7810 0.05 1 336 54 54 VAL CB C 34.9310 0.05 1 337 54 54 VAL N N 112.2570 0.05 1 338 55 55 PHE H H 8.9330 0.015 1 339 55 55 PHE CA C 55.1840 0.05 1 340 55 55 PHE CB C 38.3570 0.05 1 341 55 55 PHE N N 115.6820 0.05 1 342 56 56 PRO HA H 3.5410 0.015 1 343 56 56 PRO HB2 H 1.3980 0.015 2 344 56 56 PRO CA C 61.7820 0.05 1 345 56 56 PRO CB C 31.0580 0.05 1 346 57 57 ASP H H 7.8350 0.015 1 347 57 57 ASP HA H 2.5930 0.015 1 348 57 57 ASP HB2 H 1.2500 0.015 2 349 57 57 ASP HB3 H 0.8220 0.015 2 350 57 57 ASP CA C 55.4380 0.05 1 351 57 57 ASP CB C 37.1490 0.05 1 352 57 57 ASP N N 122.4180 0.05 1 353 58 58 ASN H H 7.8680 0.015 1 354 58 58 ASN HA H 4.5610 0.015 1 355 58 58 ASN HB2 H 2.8780 0.015 2 356 58 58 ASN HB3 H 2.5510 0.015 2 357 58 58 ASN CA C 52.8380 0.05 1 358 58 58 ASN CB C 36.5940 0.05 1 359 58 58 ASN N N 113.7820 0.05 1 360 59 59 PHE H H 7.9180 0.015 1 361 59 59 PHE HA H 4.7280 0.015 1 362 59 59 PHE HB2 H 3.7290 0.015 2 363 59 59 PHE HB3 H 3.3590 0.015 2 364 59 59 PHE CA C 58.3880 0.05 1 365 59 59 PHE CB C 38.8170 0.05 1 366 59 59 PHE N N 119.1500 0.05 1 367 60 60 ALA H H 7.8870 0.015 1 368 60 60 ALA HA H 5.1340 0.015 1 369 60 60 ALA HB H 1.1740 0.015 1 370 60 60 ALA CA C 51.0410 0.05 1 371 60 60 ALA CB C 24.5010 0.05 1 372 60 60 ALA N N 122.1600 0.05 1 373 61 61 VAL H H 8.4790 0.015 1 374 61 61 VAL HA H 4.7800 0.015 1 375 61 61 VAL HB H 2.0310 0.015 1 376 61 61 VAL CA C 59.0290 0.05 1 377 61 61 VAL CB C 35.4240 0.05 1 378 61 61 VAL N N 114.3550 0.05 1 379 62 62 GLN H H 9.3740 0.015 1 380 62 62 GLN HA H 4.4750 0.015 1 381 62 62 GLN HB2 H 2.1440 0.015 2 382 62 62 GLN HB3 H 2.0280 0.015 2 383 62 62 GLN CA C 57.9940 0.05 1 384 62 62 GLN CB C 28.8550 0.05 1 385 62 62 GLN N N 127.8550 0.05 1 386 63 63 ILE H H 8.5020 0.015 1 387 63 63 ILE HA H 4.5140 0.015 1 388 63 63 ILE HB H 1.9860 0.015 1 389 63 63 ILE CA C 61.1490 0.05 1 390 63 63 ILE CB C 39.7340 0.05 1 391 63 63 ILE N N 122.3320 0.05 1 392 64 64 SER H H 8.0800 0.015 1 393 64 64 SER CA C 60.2070 0.05 1 394 64 64 SER CB C 64.9880 0.05 1 395 64 64 SER N N 124.6970 0.05 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 $sample_2 $sample_2 $sample_2 stop_ 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 DHN 3 MET H 3 MET N 8.513 ? ? . . 1.0 DHN 4 GLY H 4 GLY N 4.501 ? ? . . 1.0 DHN 5 ALA H 5 ALA N 11.742 ? ? . . 1.0 DHN 6 LYS H 6 LYS N 11.644 ? ? . . 1.0 DHN 7 GLU H 7 GLU N -2.544 ? ? . . 1.0 DHN 8 TYR H 8 TYR N 12.525 ? ? . . 1.0 DHN 9 CYS H 9 CYS N 2.446 ? ? . . 1.0 DHN 10 ARG H 10 ARG N 8.513 ? ? . . 1.0 DHN 11 THR H 11 THR N 0.587 ? ? . . 1.0 DHN 12 LEU H 12 LEU N 10.470 ? ? . . 1.0 DHN 13 PHE H 13 PHE N -19.178 ? ? . . 1.0 DHN 15 TYR H 15 TYR N -0.783 ? ? . . 1.0 DHN 16 THR H 16 THR N -10.666 ? ? . . 1.0 DHN 17 GLY H 17 GLY N 8.415 ? ? . . 1.0 DHN 18 THR H 18 THR N 25.441 ? ? . . 1.0 DHN 19 ASN H 19 ASN N 22.212 ? ? . . 1.0 DHN 20 GLU H 20 GLU N 17.319 ? ? . . 1.0 DHN 21 ASP H 21 ASP N 12.329 ? ? . . 1.0 DHN 22 GLU H 22 GLU N 29.942 ? ? . . 1.0 DHN 23 LEU H 23 LEU N 15.754 ? ? . . 1.0 DHN 24 THR H 24 THR N -13.503 ? ? . . 1.0 DHN 25 PHE H 25 PHE N -3.816 ? ? . . 1.0 DHN 26 ARG H 26 ARG N -1.468 ? ? . . 1.0 DHN 27 GLU H 27 GLU N 11.742 ? ? . . 1.0 DHN 28 GLY H 28 GLY N 17.319 ? ? . . 1.0 DHN 29 GLU H 29 GLU N 13.112 ? ? . . 1.0 DHN 30 ILE H 30 ILE N 12.329 ? ? . . 1.0 DHN 31 ILE H 31 ILE N -9.100 ? ? . . 1.0 DHN 32 HIS H 32 HIS N 20.059 ? ? . . 1.0 DHN 33 LEU H 33 LEU N 23.092 ? ? . . 1.0 DHN 34 ILE H 34 ILE N 17.319 ? ? . . 1.0 DHN 35 SER H 35 SER N 13.503 ? ? . . 1.0 DHN 36 LYS H 36 LYS N 21.037 ? ? . . 1.0 DHN 37 GLU H 37 GLU N -8.121 ? ? . . 1.0 DHN 38 THR H 38 THR N -27.202 ? ? . . 1.0 DHN 39 GLY H 39 GLY N 11.742 ? ? . . 1.0 DHN 40 GLU H 40 GLU N 16.341 ? ? . . 1.0 DHN 41 ALA H 41 ALA N 17.906 ? ? . . 1.0 DHN 42 GLY H 42 GLY N 26.028 ? ? . . 1.0 DHN 43 TRP H 43 TRP N 10.568 ? ? . . 1.0 DHN 44 TRP H 44 TRP N 14.677 ? ? . . 1.0 DHN 45 LYS H 45 LYS N 31.605 ? ? . . 1.0 DHN 46 GLY H 46 GLY N 30.040 ? ? . . 1.0 DHN 47 GLU H 47 GLU N 19.863 ? ? . . 1.0 DHN 48 LEU H 48 LEU N 9.198 ? ? . . 1.0 DHN 49 ASN H 49 ASN N 25.441 ? ? . . 1.0 DHN 50 GLY H 50 GLY N 21.625 ? ? . . 1.0 DHN 52 GLU H 52 GLU N -6.849 ? ? . . 1.0 DHN 53 GLY H 53 GLY N 22.407 ? ? . . 1.0 DHN 54 VAL H 54 VAL N 22.897 ? ? . . 1.0 DHN 55 PHE H 55 PHE N 25.832 ? ? . . 1.0 DHN 58 ASN H 58 ASN N 22.407 ? ? . . 1.0 DHN 59 PHE H 59 PHE N -19.863 ? ? . . 1.0 DHN 60 ALA H 60 ALA N 16.928 ? ? . . 1.0 DHN 61 VAL H 61 VAL N 14.482 ? ? . . 1.0 DHN 62 GLN H 62 GLN N 6.947 ? ? . . 1.0 DHN 63 ILE H 63 ILE N -15.264 ? ? . . 1.0 DHN 64 SER H 64 SER N -3.718 ? ? . . 1.0 DHC(i-1) 3 MET H 2 ALA C -0.000 ? ? . . 0.5 DHC(i-1) 4 GLY H 3 MET C -1.056 ? ? . . 0.5 DHC(i-1) 5 ALA H 4 GLY C 1.358 ? ? . . 0.5 DHC(i-1) 6 LYS H 5 ALA C 4.979 ? ? . . 0.5 DHC(i-1) 7 GLU H 6 LYS C -3.017 ? ? . . 0.5 DHC(i-1) 8 TYR H 7 GLU C 7.694 ? ? . . 0.5 DHC(i-1) 9 CYS H 8 TYR C -9.354 ? ? . . 0.5 DHC(i-1) 10 ARG H 9 CYS C 9.354 ? ? . . 0.5 DHC(i-1) 11 THR H 10 ARG C -4.828 ? ? . . 0.5 DHC(i-1) 12 LEU H 11 THR C -3.922 ? ? . . 0.5 DHC(i-1) 13 PHE H 12 LEU C 5.431 ? ? . . 0.5 DHC(i-1) 15 TYR H 14 PRO C 11.013 ? ? . . 0.5 DHC(i-1) 16 THR H 15 TYR C -2.716 ? ? . . 0.5 DHC(i-1) 17 GLY H 16 THR C 6.185 ? ? . . 0.5 DHC(i-1) 18 THR H 17 GLY C -4.677 ? ? . . 0.5 DHC(i-1) 19 ASN H 18 THR C -6.185 ? ? . . 0.5 DHC(i-1) 20 GLU H 19 ASN C 6.185 ? ? . . 0.5 DHC(i-1) 21 ASP H 20 GLU C -1.056 ? ? . . 0.5 DHC(i-1) 22 GLU H 21 ASP C -2.565 ? ? . . 0.5 DHC(i-1) 23 LEU H 22 GLU C -3.470 ? ? . . 0.5 DHC(i-1) 24 THR H 23 LEU C -1.056 ? ? . . 0.5 DHC(i-1) 25 PHE H 24 THR C 11.466 ? ? . . 0.5 DHC(i-1) 26 ARG H 25 PHE C -4.073 ? ? . . 0.5 DHC(i-1) 27 GLU H 26 ARG C 9.052 ? ? . . 0.5 DHC(i-1) 28 GLY H 27 GLU C -5.884 ? ? . . 0.5 DHC(i-1) 29 GLU H 28 GLY C -4.979 ? ? . . 0.5 DHC(i-1) 30 ILE H 29 GLU C -0.754 ? ? . . 0.5 DHC(i-1) 31 ILE H 30 ILE C 0.000 ? ? . . 0.5 DHC(i-1) 32 HIS H 31 ILE C 10.711 ? ? . . 0.5 DHC(i-1) 33 LEU H 32 HIS C -4.224 ? ? . . 0.5 DHC(i-1) 34 ILE H 33 LEU C -7.694 ? ? . . 0.5 DHC(i-1) 35 SER H 34 ILE C 1.660 ? ? . . 0.5 DHC(i-1) 36 LYS H 35 SER C -7.996 ? ? . . 0.5 DHC(i-1) 37 GLU H 36 LYS C 11.013 ? ? . . 0.5 DHC(i-1) 38 THR H 37 GLU C 0.453 ? ? . . 0.5 DHC(i-1) 39 GLY H 38 THR C -1.207 ? ? . . 0.5 DHC(i-1) 40 GLU H 39 GLY C -1.509 ? ? . . 0.5 DHC(i-1) 41 ALA H 40 GLU C -0.905 ? ? . . 0.5 DHC(i-1) 42 GLY H 41 ALA C -6.638 ? ? . . 0.5 DHC(i-1) 43 TRP H 42 GLY C 8.599 ? ? . . 0.5 DHC(i-1) 44 TRP H 43 TRP C -3.168 ? ? . . 0.5 DHC(i-1) 45 LYS H 44 TRP C -1.961 ? ? . . 0.5 DHC(i-1) 46 GLY H 45 LYS C -8.901 ? ? . . 0.5 DHC(i-1) 47 GLU H 46 GLY C -6.789 ? ? . . 0.5 DHC(i-1) 48 LEU H 47 GLU C -7.242 ? ? . . 0.5 DHC(i-1) 49 ASN H 48 LEU C -7.091 ? ? . . 0.5 DHC(i-1) 50 GLY H 49 ASN C -3.168 ? ? . . 0.5 DHC(i-1) 52 GLU H 51 LYS C 3.772 ? ? . . 0.5 DHC(i-1) 53 GLY H 52 GLU C 1.509 ? ? . . 0.5 DHC(i-1) 54 VAL H 53 GLY C -6.336 ? ? . . 0.5 DHC(i-1) 55 PHE H 54 VAL C -5.582 ? ? . . 0.5 DHC(i-1) 58 ASN H 57 ASP C -5.129 ? ? . . 0.5 DHC(i-1) 59 PHE H 58 ASN C 10.410 ? ? . . 0.5 DHC(i-1) 60 ALA H 59 PHE C -6.336 ? ? . . 0.5 DHC(i-1) 61 VAL H 60 ALA C -5.733 ? ? . . 0.5 DHC(i-1) 62 GLN H 61 VAL C -4.979 ? ? . . 0.5 DHC(i-1) 63 ILE H 62 GLN C 3.621 ? ? . . 0.5 DHC(i-1) 64 SER H 63 ILE C 4.375 ? ? . . 0.5 DCAC 2 ALA CA 2 ALA C -0.453 ? ? . . 0.3 DCAC 3 MET CA 3 MET C 0.302 ? ? . . 0.3 DCAC 4 GLY CA 4 GLY C 0.151 ? ? . . 0.3 DCAC 5 ALA CA 5 ALA C -3.319 ? ? . . 0.3 DCAC 6 LYS CA 6 LYS C 3.923 ? ? . . 0.3 DCAC 7 GLU CA 7 GLU C -4.375 ? ? . . 0.3 DCAC 8 TYR CA 8 TYR C 5.582 ? ? . . 0.3 DCAC 9 CYS CA 9 CYS C -1.810 ? ? . . 0.3 DCAC 10 ARG CA 10 ARG C -1.509 ? ? . . 0.3 DCAC 11 THR CA 11 THR C 6.940 ? ? . . 0.3 DCAC 12 LEU CA 12 LEU C -5.280 ? ? . . 0.3 DCAC 14 PRO CA 14 PRO C -3.772 ? ? . . 0.3 DCAC 15 TYR CA 15 TYR C 1.056 ? ? . . 0.3 DCAC 16 THR CA 16 THR C 0.302 ? ? . . 0.3 DCAC 17 GLY CA 17 GLY C -3.772 ? ? . . 0.3 DCAC 18 THR CA 18 THR C 4.828 ? ? . . 0.3 DCAC 19 ASN CA 19 ASN C 0.151 ? ? . . 0.3 DCAC 20 GLU CA 20 GLU C -5.431 ? ? . . 0.3 DCAC 22 GLU CA 22 GLU C -1.961 ? ? . . 0.3 DCAC 21 ASP CA 21 ASP C 3.621 ? ? . . 0.3 DCAC 23 LEU CA 23 LEU C 2.565 ? ? . . 0.3 DCAC 24 THR CA 24 THR C -3.470 ? ? . . 0.3 DCAC 25 PHE CA 25 PHE C 6.336 ? ? . . 0.3 DCAC 26 ARG CA 26 ARG C -3.772 ? ? . . 0.3 DCAC 27 GLU CA 27 GLU C -3.168 ? ? . . 0.3 DCAC 28 GLY CA 28 GLY C 7.091 ? ? . . 0.3 DCAC 29 GLU CA 29 GLU C -1.509 ? ? . . 0.3 DCAC 30 ILE CA 30 ILE C 5.733 ? ? . . 0.3 DCAC 31 ILE CA 31 ILE C -1.509 ? ? . . 0.3 DCAC 32 HIS CA 32 HIS C -1.660 ? ? . . 0.3 DCAC 33 LEU CA 33 LEU C 4.073 ? ? . . 0.3 DCAC 34 ILE CA 34 ILE C -2.716 ? ? . . 0.3 DCAC 35 SER CA 35 SER C 5.129 ? ? . . 0.3 DCAC 36 LYS CA 36 LYS C -2.112 ? ? . . 0.3 DCAC 37 GLU CA 37 GLU C -1.056 ? ? . . 0.3 DCAC 38 THR CA 38 THR C -3.017 ? ? . . 0.3 DCAC 39 GLY CA 39 GLY C 3.319 ? ? . . 0.3 DCAC 40 GLU CA 40 GLU C 0.754 ? ? . . 0.3 DCAC 41 ALA CA 41 ALA C -0.151 ? ? . . 0.3 DCAC 42 GLY CA 42 GLY C -0.151 ? ? . . 0.3 DCAC 43 TRP CA 43 TRP C -0.453 ? ? . . 0.3 DCAC 44 TRP CA 44 TRP C 1.509 ? ? . . 0.3 DCAC 45 LYS CA 45 LYS C -2.716 ? ? . . 0.3 DCAC 46 GLY CA 46 GLY C -0.302 ? ? . . 0.3 DCAC 47 GLU CA 47 GLU C 0.905 ? ? . . 0.3 DCAC 48 LEU CA 48 LEU C -1.358 ? ? . . 0.3 DCAC 49 ASN CA 49 ASN C 4.979 ? ? . . 0.3 DCAC 51 LYS CA 51 LYS C -1.961 ? ? . . 0.3 DCAC 52 GLU CA 52 GLU C -1.056 ? ? . . 0.3 DCAC 53 GLY CA 53 GLY C 2.866 ? ? . . 0.3 DCAC 54 VAL CA 54 VAL C 3.319 ? ? . . 0.3 DCAC 57 ASP CA 57 ASP C 6.638 ? ? . . 0.3 DCAC 58 ASN CA 58 ASN C -1.810 ? ? . . 0.3 DCAC 59 PHE CA 59 PHE C -2.112 ? ? . . 0.3 DCAC 60 ALA CA 60 ALA C -3.470 ? ? . . 0.3 DCAC 61 VAL CA 61 VAL C 3.470 ? ? . . 0.3 DCAC 62 GLN CA 62 GLN C -2.565 ? ? . . 0.3 DCAC 63 ILE CA 63 ILE C -1.056 ? ? . . 0.3 DCAHA 2 ALA CA 2 ALA HA -2.716 ? ? . . 2.0 DCAHA 3 MET CA 3 MET HA 0.905 ? ? . . 2.0 DCAHA 4 GLY CA 4 GLY HA 2996.197 ? ? . . 2.0 DCAHA 5 ALA CA 5 ALA HA -1.961 ? ? . . 2.0 DCAHA 6 LYS CA 6 LYS HA -6.487 ? ? . . 2.0 DCAHA 7 GLU CA 7 GLU HA -2.716 ? ? . . 2.0 DCAHA 8 TYR CA 8 TYR HA -1.358 ? ? . . 2.0 DCAHA 9 CYS CA 9 CYS HA -9.806 ? ? . . 2.0 DCAHA 10 ARG CA 10 ARG HA 24.289 ? ? . . 2.0 DCAHA 11 THR CA 11 THR HA -21.121 ? ? . . 2.0 DCAHA 12 LEU CA 12 LEU HA -26.854 ? ? . . 2.0 DCAHA 14 PRO CA 14 PRO HA 30.928 ? ? . . 2.0 DCAHA 15 TYR CA 15 TYR HA 25.044 ? ? . . 2.0 DCAHA 16 THR CA 16 THR HA 11.617 ? ? . . 2.0 DCAHA 18 THR CA 18 THR HA -28.514 ? ? . . 2.0 DCAHA 19 ASN CA 19 ASN HA -44.958 ? ? . . 2.0 DCAHA 20 GLU CA 20 GLU HA -6.638 ? ? . . 2.0 DCAHA 21 ASP CA 21 ASP HA 33.794 ? ? . . 2.0 DCAHA 22 GLU CA 22 GLU HA -52.652 ? ? . . 2.0 DCAHA 23 LEU CA 23 LEU HA 36.811 ? ? . . 2.0 DCAHA 24 THR CA 24 THR HA 37.264 ? ? . . 2.0 DCAHA 25 PHE CA 25 PHE HA 4.828 ? ? . . 2.0 DCAHA 26 ARG CA 26 ARG HA -11.466 ? ? . . 2.0 DCAHA 27 GLU CA 27 GLU HA -21.876 ? ? . . 2.0 DCAHA 29 GLU CA 29 GLU HA -17.651 ? ? . . 2.0 DCAHA 30 ILE CA 30 ILE HA 22.932 ? ? . . 2.0 DCAHA 31 ILE CA 31 ILE HA 7.694 ? ? . . 2.0 DCAHA 32 HIS CA 32 HIS HA -29.871 ? ? . . 2.0 DCAHA 33 LEU CA 33 LEU HA -35.303 ? ? . . 2.0 DCAHA 34 ILE CA 34 ILE HA -14.483 ? ? . . 2.0 DCAHA 35 SER CA 35 SER HA -51.596 ? ? . . 2.0 DCAHA 36 LYS CA 36 LYS HA -20.367 ? ? . . 2.0 DCAHA 37 GLU CA 37 GLU HA 42.997 ? ? . . 2.0 DCAHA 38 THR CA 38 THR HA 52.954 ? ? . . 2.0 DCAHA 39 GLY CA 39 GLY HA 2992.274 ? ? . . 2.0 DCAHA 40 GLU CA 40 GLU HA -20.367 ? ? . . 2.0 DCAHA 41 ALA CA 41 ALA HA -27.608 ? ? . . 2.0 DCAHA 42 GLY CA 42 GLY HA -3.319 ? ? . . 2.0 DCAHA 43 TRP CA 43 TRP HA 6.336 ? ? . . 2.0 DCAHA 44 TRP CA 44 TRP HA -16.444 ? ? . . 2.0 DCAHA 45 LYS CA 45 LYS HA -48.428 ? ? . . 2.0 DCAHA 46 GLY CA 46 GLY HA 12.371 ? ? . . 2.0 DCAHA 47 GLU CA 47 GLU HA -42.092 ? ? . . 2.0 DCAHA 48 LEU CA 48 LEU HA -34.096 ? ? . . 2.0 DCAHA 49 ASN CA 49 ASN HA -17.048 ? ? . . 2.0 DCAHA 56 PRO CA 56 PRO HA -23.988 ? ? . . 2.0 DCAHA 51 LYS CA 51 LYS HA 58.536 ? ? . . 2.0 DCAHA 52 GLU CA 52 GLU HA 4.677 ? ? . . 2.0 DCAHA 54 VAL CA 54 VAL HA -50.842 ? ? . . 2.0 DCAHA 57 ASP CA 57 ASP HA 12.522 ? ? . . 2.0 DCAHA 58 ASN CA 58 ASN HA -48.881 ? ? . . 2.0 DCAHA 59 PHE CA 59 PHE HA 74.226 ? ? . . 2.0 DCAHA 60 ALA CA 60 ALA HA -6.789 ? ? . . 2.0 DCAHA 61 VAL CA 61 VAL HA -20.216 ? ? . . 2.0 DCAHA 62 GLN CA 62 GLN HA 25.345 ? ? . . 2.0 DCAHA 63 ILE CA 63 ILE HA 59.441 ? ? . . 2.0 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.25 _Text_data_format . _Text_data . save_