data_16139 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the CASKIN SH3 domain ; _BMRB_accession_number 16139 _BMRB_flat_file_name bmr16139.str _Entry_type original _Submission_date 2009-01-27 _Accession_date 2009-01-27 _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 Donaldson Logan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 307 "13C chemical shifts" 246 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-24 original BMRB . stop_ _Original_release_date 2015-07-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the CASKIN2 SH3 domain ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Donaldson Logan . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name caskinSH3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label caskinSH3 $caskinSH3 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_caskinSH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common caskinSH3 _Molecular_mass 9450 _Mol_thiol_state 'all free' loop_ _Biological_function 'SH3 domain' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 84 _Mol_residue_sequence ; GSSHHHHHHSSGLVPRGSSL KVRALKDFWNLHDPTALNVR AGDVITVLEQHPDGRWKGHI HESQRGTDRIGYFPPGIVEV VSKR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -16 GLY 2 -15 SER 3 -14 SER 4 -13 HIS 5 -12 HIS 6 -11 HIS 7 -10 HIS 8 -9 HIS 9 -8 HIS 10 -7 SER 11 -6 SER 12 -5 GLY 13 -4 LEU 14 -3 VAL 15 -2 PRO 16 -1 ARG 17 0 GLY 18 1 SER 19 2 SER 20 3 LEU 21 4 LYS 22 5 VAL 23 6 ARG 24 7 ALA 25 8 LEU 26 9 LYS 27 10 ASP 28 11 PHE 29 12 TRP 30 13 ASN 31 14 LEU 32 15 HIS 33 16 ASP 34 17 PRO 35 18 THR 36 19 ALA 37 20 LEU 38 21 ASN 39 22 VAL 40 23 ARG 41 24 ALA 42 25 GLY 43 26 ASP 44 27 VAL 45 28 ILE 46 29 THR 47 30 VAL 48 31 LEU 49 32 GLU 50 33 GLN 51 34 HIS 52 35 PRO 53 36 ASP 54 37 GLY 55 38 ARG 56 39 TRP 57 40 LYS 58 41 GLY 59 42 HIS 60 43 ILE 61 44 HIS 62 45 GLU 63 46 SER 64 47 GLN 65 48 ARG 66 49 GLY 67 50 THR 68 51 ASP 69 52 ARG 70 53 ILE 71 54 GLY 72 55 TYR 73 56 PHE 74 57 PRO 75 58 PRO 76 59 GLY 77 60 ILE 78 61 VAL 79 62 GLU 80 63 VAL 81 64 VAL 82 65 SER 83 66 LYS 84 67 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 2KE9 "Nmr Solution Structure Of The Caskin Sh3 Domain" 100.00 83 98.81 98.81 5.76e-50 DBJ BAA86453 "KIAA1139 protein [Homo sapiens]" 77.38 1124 100.00 100.00 6.15e-37 DBJ BAC98107 "mKIAA1139 protein [Mus musculus]" 77.38 1224 98.46 100.00 1.63e-36 DBJ BAG62095 "unnamed protein product [Homo sapiens]" 77.38 1120 100.00 100.00 6.06e-37 DBJ BAG72483 "CASK interacting protein 2 [synthetic construct]" 77.38 1202 100.00 100.00 6.99e-37 DBJ BAH14307 "unnamed protein product [Homo sapiens]" 77.38 1120 100.00 100.00 5.78e-37 GB AAH53083 "CASK-interacting protein 2 [Mus musculus]" 77.38 1201 98.46 100.00 1.50e-36 GB AAH66643 "CASK interacting protein 2 [Homo sapiens]" 77.38 1202 100.00 100.00 6.99e-37 GB AAL49757 "cask-interacting protein 2 [Homo sapiens]" 77.38 1202 100.00 100.00 6.99e-37 GB AAL49759 "cask-interacting protein 2 [Mus musculus]" 77.38 1201 98.46 100.00 1.53e-36 GB EAW89278 "CASK interacting protein 2 [Homo sapiens]" 77.38 1202 100.00 100.00 6.99e-37 REF NP_001100535 "caskin-2 [Rattus norvegicus]" 77.38 1200 96.92 100.00 1.79e-36 REF NP_001136115 "caskin-2 isoform b [Homo sapiens]" 77.38 1120 100.00 100.00 6.06e-37 REF NP_001178177 "caskin-2 [Bos taurus]" 77.38 1193 98.46 100.00 1.06e-36 REF NP_065804 "caskin-2 isoform a [Homo sapiens]" 77.38 1202 100.00 100.00 7.13e-37 REF NP_542374 "caskin-2 [Mus musculus]" 77.38 1201 98.46 100.00 1.50e-36 SP Q8VHK1 "RecName: Full=Caskin-2" 77.38 1201 98.46 100.00 1.50e-36 SP Q8WXE0 "RecName: Full=Caskin-2; AltName: Full=CASK-interacting protein 2" 77.38 1202 100.00 100.00 7.13e-37 TPG DAA18141 "TPA: CASK interacting protein 2 [Bos taurus]" 77.38 1193 98.46 100.00 1.09e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $caskinSH3 Human 9606 Eukaryota Metazoa Homo sapiens 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 _Details $caskinSH3 'recombinant technology' . Escherichia coli K12 BL21(DE3) pET28 'amino terminal His6 affinity tag and intervening thrombin site' 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 $caskinSH3 0.6 mM '[U-98% 13C; U-98% 15N]' D2O 10 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.1 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'peak picking' stop_ _Details 'custom OS X version' save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.21 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model NMRS _Field_strength 600 _Details 'with Gen3 salt-tolerant cold probe' 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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.8 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shifts were analyzed with PREDITOR (Wishart Laboratory). The following corrections were made: CA = -0.09, CB = 0.16, CO = -0.05, HA = 0.13, N = 2.14, HN = 0.11. ; 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_assignments_cask33 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)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 caskinSH3 _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 2 19 SER HA H 3.96 . . 2 2 19 SER HB2 H 4.48 . . 3 2 19 SER C C 173.20 . . 4 2 19 SER CA C 57.65 . . 5 2 19 SER CB C 64.47 . . 6 3 20 LEU H H 8.70 . . 7 3 20 LEU HA H 4.59 . . 8 3 20 LEU HB2 H 1.33 . . 9 3 20 LEU HB3 H 1.66 . . 10 3 20 LEU HD1 H 0.84 . . 11 3 20 LEU HD2 H 0.85 . . 12 3 20 LEU HG H 1.30 . . 13 3 20 LEU C C 176.91 . . 14 3 20 LEU CA C 55.78 . . 15 3 20 LEU CB C 43.84 . . 16 3 20 LEU CD1 C 25.93 . . 17 3 20 LEU CD2 C 21.98 . . 18 3 20 LEU CG C 25.83 . . 19 3 20 LEU N N 128.41 . . 20 4 21 LYS H H 7.69 . . 21 4 21 LYS HA H 5.55 . . 22 4 21 LYS HB2 H 1.53 . . 23 4 21 LYS HB3 H 1.71 . . 24 4 21 LYS HD2 H 0.86 . . 25 4 21 LYS HD3 H 1.59 . . 26 4 21 LYS HE2 H 2.87 . . 27 4 21 LYS HG2 H 1.41 . . 28 4 21 LYS HG3 H 1.38 . . 29 4 21 LYS C C 175.72 . . 30 4 21 LYS CA C 54.84 . . 31 4 21 LYS CB C 34.47 . . 32 4 21 LYS CD C 29.02 . . 33 4 21 LYS CE C 41.97 . . 34 4 21 LYS CG C 25.03 . . 35 4 21 LYS N N 116.85 . . 36 5 22 VAL H H 9.24 . . 37 5 22 VAL HA H 5.32 . . 38 5 22 VAL HB H 2.12 . . 39 5 22 VAL HG1 H 1.03 . . 40 5 22 VAL HG2 H 0.85 . . 41 5 22 VAL C C 172.43 . . 42 5 22 VAL CA C 58.59 . . 43 5 22 VAL CB C 35.41 . . 44 5 22 VAL CG1 C 21.99 . . 45 5 22 VAL CG2 C 19.95 . . 46 5 22 VAL N N 116.83 . . 47 6 23 ARG H H 9.42 . . 48 6 23 ARG HA H 5.52 . . 49 6 23 ARG HB2 H 1.48 . . 50 6 23 ARG HB3 H 1.71 . . 51 6 23 ARG HD2 H 3.17 . . 52 6 23 ARG HD3 H 3.17 . . 53 6 23 ARG HG2 H 1.39 . . 54 6 23 ARG HG3 H 1.39 . . 55 6 23 ARG C C 175.69 . . 56 6 23 ARG CA C 52.97 . . 57 6 23 ARG CB C 33.53 . . 58 6 23 ARG CD C 43.50 . . 59 6 23 ARG CG C 26.99 . . 60 6 23 ARG N N 123.50 . . 61 7 24 ALA H H 9.13 . . 62 7 24 ALA HA H 4.45 . . 63 7 24 ALA HB H 1.38 . . 64 7 24 ALA C C 178.39 . . 65 7 24 ALA CA C 52.21 . . 66 7 24 ALA CB C 19.49 . . 67 7 24 ALA N N 129.27 . . 68 8 25 LEU H H 9.77 . . 69 8 25 LEU HA H 4.46 . . 70 8 25 LEU HB2 H 1.56 . . 71 8 25 LEU HB3 H 1.56 . . 72 8 25 LEU HD1 H 0.78 . . 73 8 25 LEU HD2 H 0.77 . . 74 8 25 LEU HG H 1.57 . . 75 8 25 LEU C C 175.99 . . 76 8 25 LEU CA C 55.01 . . 77 8 25 LEU CB C 43.22 . . 78 8 25 LEU CD1 C 22.45 . . 79 8 25 LEU CD2 C 25.31 . . 80 8 25 LEU CG C 27.55 . . 81 8 25 LEU N N 127.04 . . 82 9 26 LYS H H 7.51 . . 83 9 26 LYS HA H 4.70 . . 84 9 26 LYS HB2 H 1.99 . . 85 9 26 LYS HB3 H 1.99 . . 86 9 26 LYS HD2 H 1.68 . . 87 9 26 LYS HD3 H 1.68 . . 88 9 26 LYS HE2 H 2.98 . . 89 9 26 LYS HG2 H 1.38 . . 90 9 26 LYS HG3 H 1.38 . . 91 9 26 LYS C C 172.36 . . 92 9 26 LYS CA C 53.90 . . 93 9 26 LYS CB C 36.34 . . 94 9 26 LYS CD C 29.20 . . 95 9 26 LYS CE C 41.96 . . 96 9 26 LYS CG C 23.50 . . 97 9 26 LYS N N 117.04 . . 98 10 27 ASP H H 8.26 . . 99 10 27 ASP HA H 4.78 . . 100 10 27 ASP HB2 H 2.62 . . 101 10 27 ASP HB3 H 2.71 . . 102 10 27 ASP C C 176.24 . . 103 10 27 ASP CA C 53.90 . . 104 10 27 ASP CB C 41.97 . . 105 10 27 ASP N N 119.11 . . 106 11 28 PHE H H 9.22 . . 107 11 28 PHE HA H 3.24 . . 108 11 28 PHE HB2 H 2.76 . . 109 11 28 PHE HB3 H 3.11 . . 110 11 28 PHE HD1 H 7.54 . . 111 11 28 PHE HD2 H 7.00 . . 112 11 28 PHE HE1 H 6.97 . . 113 11 28 PHE C C 171.35 . . 114 11 28 PHE CA C 58.59 . . 115 11 28 PHE CB C 43.09 . . 116 11 28 PHE CD1 C 129.41 . . 117 11 28 PHE CD2 C 130.54 . . 118 11 28 PHE CE1 C 130.54 . . 119 11 28 PHE N N 123.83 . . 120 12 29 TRP H H 7.91 . . 121 12 29 TRP HA H 4.96 . . 122 12 29 TRP HB2 H 2.91 . . 123 12 29 TRP HB3 H 3.01 . . 124 12 29 TRP HD1 H 6.91 . . 125 12 29 TRP HE1 H 10.03 . . 126 12 29 TRP HE3 H 6.80 . . 127 12 29 TRP HH2 H 7.23 . . 128 12 29 TRP HZ2 H 7.39 . . 129 12 29 TRP HZ3 H 6.89 . . 130 12 29 TRP C C 174.71 . . 131 12 29 TRP CA C 55.78 . . 132 12 29 TRP CB C 30.72 . . 133 12 29 TRP N N 128.70 . . 134 12 29 TRP NE1 N 128.82 . . 135 13 30 ASN H H 8.58 . . 136 13 30 ASN HA H 4.56 . . 137 13 30 ASN C C 174.72 . . 138 13 30 ASN CA C 52.97 . . 139 13 30 ASN N N 128.36 . . 140 14 31 LEU H H 8.63 . . 141 14 31 LEU HA H 5.28 . . 142 14 31 LEU HB2 H 2.55 . . 143 14 31 LEU HD1 H 0.90 . . 144 14 31 LEU HD2 H 0.90 . . 145 14 31 LEU HG H 1.66 . . 146 14 31 LEU C C 175.38 . . 147 14 31 LEU CA C 54.31 . . 148 14 31 LEU CB C 43.36 . . 149 14 31 LEU CD1 C 20.26 . . 150 14 31 LEU CD2 C 20.26 . . 151 14 31 LEU N N 124.55 . . 152 15 32 HIS H H 8.82 . . 153 15 32 HIS CA C 54.84 . . 154 15 32 HIS CB C 33.53 . . 155 15 32 HIS N N 124.01 . . 156 17 34 PRO HA H 4.72 . . 157 17 34 PRO HB2 H 2.12 . . 158 17 34 PRO HB3 H 2.46 . . 159 17 34 PRO HD2 H 3.96 . . 160 17 34 PRO HD3 H 4.09 . . 161 17 34 PRO HG2 H 2.06 . . 162 17 34 PRO HG3 H 2.12 . . 163 17 34 PRO C C 177.25 . . 164 17 34 PRO CA C 64.22 . . 165 17 34 PRO CB C 32.59 . . 166 17 34 PRO CD C 51.22 . . 167 17 34 PRO CG C 26.87 . . 168 18 35 THR H H 8.52 . . 169 18 35 THR HA H 4.78 . . 170 18 35 THR HB H 4.07 . . 171 18 35 THR HG2 H 1.31 . . 172 18 35 THR C C 174.33 . . 173 18 35 THR CA C 61.82 . . 174 18 35 THR CB C 70.09 . . 175 18 35 THR CG2 C 22.11 . . 176 18 35 THR N N 110.81 . . 177 19 36 ALA H H 7.81 . . 178 19 36 ALA HA H 4.97 . . 179 19 36 ALA HB H 0.89 . . 180 19 36 ALA C C 176.79 . . 181 19 36 ALA CA C 52.03 . . 182 19 36 ALA CB C 20.97 . . 183 19 36 ALA N N 127.79 . . 184 20 37 LEU H H 9.26 . . 185 20 37 LEU HA H 4.34 . . 186 20 37 LEU HB2 H 0.96 . . 187 20 37 LEU HB3 H 1.72 . . 188 20 37 LEU HD1 H 0.69 . . 189 20 37 LEU HD2 H 0.53 . . 190 20 37 LEU HG H 0.95 . . 191 20 37 LEU C C 173.97 . . 192 20 37 LEU CA C 53.90 . . 193 20 37 LEU CB C 44.18 . . 194 20 37 LEU CD1 C 22.91 . . 195 20 37 LEU CD2 C 25.93 . . 196 20 37 LEU CG C 25.85 . . 197 20 37 LEU N N 128.13 . . 198 21 38 ASN H H 8.25 . . 199 21 38 ASN HA H 5.05 . . 200 21 38 ASN HB2 H 2.06 . . 201 21 38 ASN HB3 H 2.06 . . 202 21 38 ASN HD21 H 6.88 . . 203 21 38 ASN HD22 H 6.19 . . 204 21 38 ASN C C 174.42 . . 205 21 38 ASN CA C 52.97 . . 206 21 38 ASN CB C 37.66 . . 207 21 38 ASN N N 125.83 . . 208 22 39 VAL H H 9.33 . . 209 22 39 VAL HA H 4.27 . . 210 22 39 VAL HB H 2.14 . . 211 22 39 VAL HG1 H 0.78 . . 212 22 39 VAL HG2 H 0.81 . . 213 22 39 VAL C C 174.37 . . 214 22 39 VAL CA C 61.40 . . 215 22 39 VAL CB C 35.41 . . 216 22 39 VAL CG1 C 23.59 . . 217 22 39 VAL CG2 C 21.48 . . 218 22 39 VAL N N 127.68 . . 219 23 40 ARG H H 9.19 . . 220 23 40 ARG HA H 5.03 . . 221 23 40 ARG HB2 H 1.70 . . 222 23 40 ARG HB3 H 1.70 . . 223 23 40 ARG HD2 H 3.08 . . 224 23 40 ARG HD3 H 3.08 . . 225 23 40 ARG HG2 H 1.54 . . 226 23 40 ARG HG3 H 1.61 . . 227 23 40 ARG C C 175.34 . . 228 23 40 ARG CA C 52.97 . . 229 23 40 ARG CB C 32.03 . . 230 23 40 ARG CD C 43.13 . . 231 23 40 ARG CG C 26.77 . . 232 23 40 ARG N N 129.84 . . 233 24 41 ALA H H 9.03 . . 234 24 41 ALA HA H 3.43 . . 235 24 41 ALA HB H 1.12 . . 236 24 41 ALA C C 177.88 . . 237 24 41 ALA CA C 53.90 . . 238 24 41 ALA CB C 17.77 . . 239 24 41 ALA N N 126.26 . . 240 25 42 GLY H H 8.98 . . 241 25 42 GLY HA2 H 4.60 . . 242 25 42 GLY HA3 H 3.57 . . 243 25 42 GLY C C 174.28 . . 244 25 42 GLY CA C 44.53 . . 245 25 42 GLY N N 114.71 . . 246 26 43 ASP H H 8.68 . . 247 26 43 ASP HA H 4.59 . . 248 26 43 ASP HB2 H 2.68 . . 249 26 43 ASP HB3 H 2.28 . . 250 26 43 ASP C C 174.82 . . 251 26 43 ASP CA C 55.78 . . 252 26 43 ASP CB C 41.76 . . 253 26 43 ASP N N 125.05 . . 254 27 44 VAL H H 8.52 . . 255 27 44 VAL HA H 4.80 . . 256 27 44 VAL HB H 1.95 . . 257 27 44 VAL HG1 H 0.98 . . 258 27 44 VAL HG2 H 0.88 . . 259 27 44 VAL C C 175.07 . . 260 27 44 VAL CA C 62.34 . . 261 27 44 VAL CB C 32.59 . . 262 27 44 VAL CG1 C 21.82 . . 263 27 44 VAL CG2 C 21.23 . . 264 27 44 VAL N N 123.62 . . 265 28 45 ILE H H 9.37 . . 266 28 45 ILE HA H 4.43 . . 267 28 45 ILE HB H 1.36 . . 268 28 45 ILE HD1 H -0.01 . . 269 28 45 ILE HG12 H 1.23 . . 270 28 45 ILE HG13 H 1.37 . . 271 28 45 ILE HG2 H 0.49 . . 272 28 45 ILE C C 175.80 . . 273 28 45 ILE CA C 59.92 . . 274 28 45 ILE CB C 41.97 . . 275 28 45 ILE CD1 C 13.96 . . 276 28 45 ILE CG1 C 26.88 . . 277 28 45 ILE CG2 C 18.29 . . 278 28 45 ILE N N 131.26 . . 279 29 46 THR H H 9.13 . . 280 29 46 THR HA H 4.85 . . 281 29 46 THR HB H 4.05 . . 282 29 46 THR HG2 H 1.15 . . 283 29 46 THR C C 174.16 . . 284 29 46 THR CA C 63.28 . . 285 29 46 THR CB C 69.16 . . 286 29 46 THR CG2 C 21.98 . . 287 29 46 THR N N 126.43 . . 288 30 47 VAL H H 9.27 . . 289 30 47 VAL HA H 4.23 . . 290 30 47 VAL HB H 2.05 . . 291 30 47 VAL HG1 H 1.17 . . 292 30 47 VAL HG2 H 0.65 . . 293 30 47 VAL C C 174.99 . . 294 30 47 VAL CA C 64.22 . . 295 30 47 VAL CB C 31.66 . . 296 30 47 VAL CG1 C 24.20 . . 297 30 47 VAL CG2 C 21.78 . . 298 30 47 VAL N N 131.19 . . 299 31 48 LEU H H 9.40 . . 300 31 48 LEU HA H 3.84 . . 301 31 48 LEU HB2 H 1.15 . . 302 31 48 LEU HB3 H 1.28 . . 303 31 48 LEU HD1 H 0.61 . . 304 31 48 LEU HD2 H 0.71 . . 305 31 48 LEU HG H 1.15 . . 306 31 48 LEU C C 177.10 . . 307 31 48 LEU CA C 56.72 . . 308 31 48 LEU CB C 41.97 . . 309 31 48 LEU CD1 C 23.29 . . 310 31 48 LEU CD2 C 24.71 . . 311 31 48 LEU N N 130.59 . . 312 32 49 GLU H H 7.92 . . 313 32 49 GLU HA H 4.21 . . 314 32 49 GLU HB2 H 1.50 . . 315 32 49 GLU HB3 H 1.50 . . 316 32 49 GLU HG2 H 0.58 . . 317 32 49 GLU HG3 H 1.38 . . 318 32 49 GLU C C 174.00 . . 319 32 49 GLU CA C 54.66 . . 320 32 49 GLU CB C 29.78 . . 321 32 49 GLU CG C 32.77 . . 322 32 49 GLU N N 117.17 . . 323 33 50 GLN H H 8.32 . . 324 33 50 GLN HA H 4.62 . . 325 33 50 GLN C C 174.20 . . 326 33 50 GLN CA C 55.12 . . 327 33 50 GLN CB C 24.89 . . 328 33 50 GLN N N 127.61 . . 329 34 51 HIS H H 8.63 . . 330 34 51 HIS CA C 54.84 . . 331 34 51 HIS CB C 35.41 . . 332 34 51 HIS N N 127.64 . . 333 35 52 PRO HA H 4.60 . . 334 35 52 PRO HB2 H 2.31 . . 335 35 52 PRO HB3 H 1.95 . . 336 35 52 PRO HD2 H 3.65 . . 337 35 52 PRO HD3 H 2.98 . . 338 35 52 PRO HG2 H 1.95 . . 339 35 52 PRO C C 176.85 . . 340 35 52 PRO CA C 65.15 . . 341 35 52 PRO CB C 31.66 . . 342 35 52 PRO CG C 27.07 . . 343 36 53 ASP H H 10.47 . . 344 36 53 ASP HA H 4.68 . . 345 36 53 ASP HB2 H 2.88 . . 346 36 53 ASP HB3 H 2.63 . . 347 36 53 ASP C C 176.82 . . 348 36 53 ASP CA C 53.90 . . 349 36 53 ASP CB C 40.41 . . 350 36 53 ASP N N 122.62 . . 351 37 54 GLY H H 8.46 . . 352 37 54 GLY HA2 H 4.34 . . 353 37 54 GLY HA3 H 3.88 . . 354 37 54 GLY C C 174.07 . . 355 37 54 GLY CA C 44.89 . . 356 37 54 GLY N N 110.59 . . 357 38 55 ARG H H 8.15 . . 358 38 55 ARG HA H 4.39 . . 359 38 55 ARG HB2 H 1.81 . . 360 38 55 ARG HB3 H 1.66 . . 361 38 55 ARG HD2 H 3.02 . . 362 38 55 ARG HD3 H 2.65 . . 363 38 55 ARG HG2 H 1.27 . . 364 38 55 ARG HG3 H 1.27 . . 365 38 55 ARG C C 175.10 . . 366 38 55 ARG CA C 56.72 . . 367 38 55 ARG CB C 31.89 . . 368 38 55 ARG CD C 43.70 . . 369 38 55 ARG CG C 26.79 . . 370 38 55 ARG N N 120.91 . . 371 39 56 TRP H H 8.40 . . 372 39 56 TRP HA H 2.91 . . 373 39 56 TRP HB2 H 1.94 . . 374 39 56 TRP HB3 H 2.78 . . 375 39 56 TRP HD1 H 7.14 . . 376 39 56 TRP HE1 H 10.06 . . 377 39 56 TRP HE3 H 7.45 . . 378 39 56 TRP HH2 H 7.16 . . 379 39 56 TRP HZ2 H 7.46 . . 380 39 56 TRP HZ3 H 7.14 . . 381 39 56 TRP C C 173.57 . . 382 39 56 TRP CA C 53.90 . . 383 39 56 TRP CB C 31.83 . . 384 39 56 TRP N N 122.92 . . 385 39 56 TRP NE1 N 128.51 . . 386 40 57 LYS H H 9.11 . . 387 40 57 LYS HA H 4.82 . . 388 40 57 LYS HB2 H 1.43 . . 389 40 57 LYS HB3 H 1.61 . . 390 40 57 LYS HD2 H 1.39 . . 391 40 57 LYS HD3 H 1.39 . . 392 40 57 LYS HE2 H 2.51 . . 393 40 57 LYS HE3 H 2.62 . . 394 40 57 LYS HG2 H 0.30 . . 395 40 57 LYS HG3 H 1.01 . . 396 40 57 LYS C C 176.28 . . 397 40 57 LYS CA C 54.84 . . 398 40 57 LYS CB C 36.57 . . 399 40 57 LYS CD C 29.34 . . 400 40 57 LYS CE C 41.76 . . 401 40 57 LYS CG C 25.77 . . 402 40 57 LYS N N 124.04 . . 403 41 58 GLY H H 9.79 . . 404 41 58 GLY HA2 H 5.47 . . 405 41 58 GLY HA3 H 3.87 . . 406 41 58 GLY C C 168.87 . . 407 41 58 GLY CA C 45.47 . . 408 41 58 GLY N N 116.48 . . 409 42 59 HIS H H 8.94 . . 410 42 59 HIS HA H 5.83 . . 411 42 59 HIS HB2 H 3.01 . . 412 42 59 HIS HB3 H 3.01 . . 413 42 59 HIS HD2 H 6.74 . . 414 42 59 HIS C C 173.97 . . 415 42 59 HIS CA C 53.90 . . 416 42 59 HIS CB C 36.34 . . 417 42 59 HIS CD2 C 115.29 . . 418 42 59 HIS N N 121.44 . . 419 43 60 ILE H H 9.22 . . 420 43 60 ILE HA H 4.44 . . 421 43 60 ILE HB H 1.52 . . 422 43 60 ILE HD1 H 0.81 . . 423 43 60 ILE HG12 H 1.51 . . 424 43 60 ILE HG13 H 0.98 . . 425 43 60 ILE HG2 H 0.86 . . 426 43 60 ILE C C 173.95 . . 427 43 60 ILE CA C 60.61 . . 428 43 60 ILE CB C 41.03 . . 429 43 60 ILE CD1 C 13.99 . . 430 43 60 ILE CG1 C 28.68 . . 431 43 60 ILE CG2 C 17.17 . . 432 43 60 ILE N N 128.53 . . 433 44 61 HIS H H 8.74 . . 434 44 61 HIS HA H 3.36 . . 435 44 61 HIS HB2 H 2.94 . . 436 44 61 HIS HB3 H 3.23 . . 437 44 61 HIS HE1 H 7.41 . . 438 44 61 HIS C C 174.13 . . 439 44 61 HIS CA C 55.78 . . 440 44 61 HIS CB C 30.72 . . 441 44 61 HIS N N 129.37 . . 442 45 62 GLU H H 8.55 . . 443 45 62 GLU CA C 52.03 . . 444 45 62 GLU N N 124.08 . . 445 49 66 GLY HA2 H 4.20 . . 446 49 66 GLY HA3 H 4.05 . . 447 49 66 GLY C C 173.68 . . 448 49 66 GLY CA C 46.00 . . 449 50 67 THR H H 7.71 . . 450 50 67 THR HA H 4.63 . . 451 50 67 THR HB H 4.19 . . 452 50 67 THR HG2 H 1.13 . . 453 50 67 THR C C 172.86 . . 454 50 67 THR CA C 60.71 . . 455 50 67 THR CB C 71.03 . . 456 50 67 THR CG2 C 21.30 . . 457 50 67 THR N N 113.63 . . 458 51 68 ASP H H 8.62 . . 459 51 68 ASP CA C 53.90 . . 460 51 68 ASP CB C 42.91 . . 461 51 68 ASP N N 123.90 . . 462 52 69 ARG HA H 4.81 . . 463 52 69 ARG HB2 H 1.78 . . 464 52 69 ARG HD2 H 3.27 . . 465 52 69 ARG HG2 H 1.64 . . 466 52 69 ARG C C 173.62 . . 467 52 69 ARG CA C 55.78 . . 468 52 69 ARG CB C 32.59 . . 469 52 69 ARG CD C 43.63 . . 470 52 69 ARG CG C 27.58 . . 471 53 70 ILE H H 8.45 . . 472 53 70 ILE HA H 5.51 . . 473 53 70 ILE HB H 1.58 . . 474 53 70 ILE HD1 H 0.70 . . 475 53 70 ILE HG12 H 1.45 . . 476 53 70 ILE HG13 H 1.47 . . 477 53 70 ILE HG2 H 0.78 . . 478 53 70 ILE C C 176.00 . . 479 53 70 ILE CA C 59.53 . . 480 53 70 ILE CB C 41.97 . . 481 53 70 ILE CD1 C 13.88 . . 482 53 70 ILE CG1 C 28.38 . . 483 53 70 ILE CG2 C 17.61 . . 484 53 70 ILE N N 123.49 . . 485 54 71 GLY H H 8.67 . . 486 54 71 GLY HA2 H 4.19 . . 487 54 71 GLY C C 171.19 . . 488 54 71 GLY CA C 45.47 . . 489 54 71 GLY N N 113.89 . . 490 55 72 TYR H H 9.21 . . 491 55 72 TYR HA H 6.09 . . 492 55 72 TYR HB2 H 2.77 . . 493 55 72 TYR HB3 H 2.83 . . 494 55 72 TYR HD1 H 7.02 . . 495 55 72 TYR HD2 H 7.02 . . 496 55 72 TYR HE1 H 6.80 . . 497 55 72 TYR HE2 H 6.80 . . 498 55 72 TYR C C 176.85 . . 499 55 72 TYR CA C 57.65 . . 500 55 72 TYR CB C 41.03 . . 501 55 72 TYR CD1 C 128.83 . . 502 55 72 TYR CD2 C 128.83 . . 503 55 72 TYR CE1 C 120.44 . . 504 55 72 TYR CE2 C 120.44 . . 505 55 72 TYR N N 121.70 . . 506 56 73 PHE H H 9.49 . . 507 56 73 PHE HB2 H 2.66 . . 508 56 73 PHE HB3 H 3.00 . . 509 56 73 PHE HD1 H 7.02 . . 510 56 73 PHE HD2 H 7.00 . . 511 56 73 PHE HE1 H 6.95 . . 512 56 73 PHE HE2 H 6.95 . . 513 56 73 PHE CA C 54.84 . . 514 56 73 PHE CB C 39.51 . . 515 56 73 PHE CD1 C 129.74 . . 516 56 73 PHE CD2 C 130.67 . . 517 56 73 PHE CE2 C 128.81 . . 518 56 73 PHE N N 121.26 . . 519 58 75 PRO HA H 3.60 . . 520 58 75 PRO HB2 H 1.37 . . 521 58 75 PRO HB3 H 1.37 . . 522 58 75 PRO HD2 H 3.20 . . 523 58 75 PRO HD3 H 3.53 . . 524 58 75 PRO HG2 H 0.76 . . 525 58 75 PRO HG3 H 1.37 . . 526 58 75 PRO C C 177.43 . . 527 58 75 PRO CA C 63.61 . . 528 58 75 PRO CB C 29.97 . . 529 58 75 PRO CD C 50.61 . . 530 58 75 PRO CG C 26.72 . . 531 59 76 GLY H H 8.29 . . 532 59 76 GLY HA2 H 4.06 . . 533 59 76 GLY HA3 H 3.83 . . 534 59 76 GLY C C 174.90 . . 535 59 76 GLY CA C 45.97 . . 536 60 77 ILE H H 7.08 . . 537 60 77 ILE HA H 4.67 . . 538 60 77 ILE HB H 2.27 . . 539 60 77 ILE HD1 H 0.77 . . 540 60 77 ILE HG12 H 1.60 . . 541 60 77 ILE HG13 H 1.60 . . 542 60 77 ILE HG2 H 0.80 . . 543 60 77 ILE C C 174.27 . . 544 60 77 ILE CA C 61.16 . . 545 60 77 ILE CB C 38.22 . . 546 60 77 ILE CD1 C 15.46 . . 547 60 77 ILE CG1 C 25.74 . . 548 60 77 ILE CG2 C 17.29 . . 549 60 77 ILE N N 111.70 . . 550 61 78 VAL H H 7.47 . . 551 61 78 VAL HA H 5.53 . . 552 61 78 VAL HB H 1.99 . . 553 61 78 VAL HG1 H 0.67 . . 554 61 78 VAL HG2 H 0.96 . . 555 61 78 VAL C C 173.88 . . 556 61 78 VAL CA C 58.59 . . 557 61 78 VAL CB C 35.60 . . 558 61 78 VAL CG1 C 22.10 . . 559 61 78 VAL CG2 C 18.03 . . 560 61 78 VAL N N 113.66 . . 561 62 79 GLU H H 8.69 . . 562 62 79 GLU HA H 5.00 . . 563 62 79 GLU HG2 H 2.18 . . 564 62 79 GLU HG3 H 2.29 . . 565 62 79 GLU C C 174.96 . . 566 62 79 GLU CA C 53.55 . . 567 62 79 GLU CB C 33.53 . . 568 62 79 GLU CG C 35.34 . . 569 62 79 GLU N N 119.81 . . 570 63 80 VAL H H 8.98 . . 571 63 80 VAL HA H 4.25 . . 572 63 80 VAL HB H 2.10 . . 573 63 80 VAL HG1 H 0.89 . . 574 63 80 VAL HG2 H 1.01 . . 575 63 80 VAL C C 174.91 . . 576 63 80 VAL CA C 62.32 . . 577 63 80 VAL CB C 32.66 . . 578 63 80 VAL CG1 C 20.45 . . 579 63 80 VAL CG2 C 21.22 . . 580 63 80 VAL N N 125.90 . . 581 64 81 VAL H H 8.08 . . 582 64 81 VAL HA H 4.45 . . 583 64 81 VAL HB H 2.98 . . 584 64 81 VAL HG1 H 1.66 . . 585 64 81 VAL HG2 H 1.42 . . 586 64 81 VAL C C 176.23 . . 587 64 81 VAL CA C 56.72 . . 588 64 81 VAL CB C 32.59 . . 589 64 81 VAL CG2 C 24.71 . . 590 64 81 VAL N N 131.56 . . 591 65 82 SER H H 8.17 . . 592 65 82 SER CA C 62.34 . . 593 65 82 SER N N 123.67 . . 594 66 83 LYS HA H 4.47 . . 595 66 83 LYS HB2 H 1.84 . . 596 66 83 LYS HD2 H 1.68 . . 597 66 83 LYS HE2 H 2.97 . . 598 66 83 LYS HG2 H 1.42 . . 599 66 83 LYS C C 175.15 . . 600 66 83 LYS CA C 56.72 . . 601 66 83 LYS CB C 33.53 . . 602 66 83 LYS CD C 28.87 . . 603 66 83 LYS CE C 42.08 . . 604 66 83 LYS CG C 24.62 . . 605 67 84 ARG H H 8.16 . . 606 67 84 ARG CA C 56.72 . . 607 67 84 ARG CB C 31.66 . . 608 67 84 ARG N N 130.07 . . stop_ save_