data_11153 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SH3 domain of 130 kDa phosphatidylinositol 4,5-biphosphate-dependent ARF1 GTPase-activating protein ; _BMRB_accession_number 11153 _BMRB_flat_file_name bmr11153.str _Entry_type original _Submission_date 2010-04-15 _Accession_date 2010-04-15 _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 Abe H. . . 2 Tochio N. . . 3 Miyamoto K. . . 4 Saito K. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 396 "13C chemical shifts" 296 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-05 original author . stop_ _Original_release_date 2011-05-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the SH3 domain of 130 kDa phosphatidylinositol 4,5-biphosphate-dependent ARF1 GTPase-activating protein ; _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 Abe H. . . 2 Tochio N. . . 3 Miyamoto K. . . 4 Saito K. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _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 ; 130 kDa phosphatidylinositol 4,5-biphosphate-dependent ARF1 GTPase-activating protein ; _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH3 domain' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SH3 domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; GSSGSSGNKVRRVKTIYDCQ ADNDDELTFIEGEVIIVTGE EDQEWWIGHIEGQPERKGVF PVSFVHILSDSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASN 9 LYS 10 VAL 11 ARG 12 ARG 13 VAL 14 LYS 15 THR 16 ILE 17 TYR 18 ASP 19 CYS 20 GLN 21 ALA 22 ASP 23 ASN 24 ASP 25 ASP 26 GLU 27 LEU 28 THR 29 PHE 30 ILE 31 GLU 32 GLY 33 GLU 34 VAL 35 ILE 36 ILE 37 VAL 38 THR 39 GLY 40 GLU 41 GLU 42 ASP 43 GLN 44 GLU 45 TRP 46 TRP 47 ILE 48 GLY 49 HIS 50 ILE 51 GLU 52 GLY 53 GLN 54 PRO 55 GLU 56 ARG 57 LYS 58 GLY 59 VAL 60 PHE 61 PRO 62 VAL 63 SER 64 PHE 65 VAL 66 HIS 67 ILE 68 LEU 69 SER 70 ASP 71 SER 72 GLY 73 PRO 74 SER 75 SER 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 11081 "DDEF1 SH3" 80.26 61 100.00 100.00 1.06e-35 BMRB 11082 "DDEF1 SH3" 80.26 61 100.00 100.00 1.06e-35 PDB 2ED1 "Solution Structure Of The Sh3 Domain Of 130 Kda Phosphatidylinositol 4,5-Biphosphate-Dependent Arf1 Gtpase- Activating Protein" 100.00 76 100.00 100.00 2.34e-46 PDB 2RQT "Solution Structure Of The Human Ddef1 Sh3 Domain" 80.26 61 100.00 100.00 1.06e-35 PDB 2RQU "Solution Structure Of The Complex Between The Ddef1 Sh3 Domain And The Apc Samp1 Motif" 80.26 61 100.00 100.00 1.06e-35 DBJ BAA86563 "KIAA1249 protein [Homo sapiens]" 82.89 949 100.00 100.00 2.87e-35 DBJ BAC65759 "mKIAA1249 protein [Mus musculus]" 82.89 1079 100.00 100.00 2.65e-35 DBJ BAE27250 "unnamed protein product [Mus musculus]" 82.89 1087 100.00 100.00 1.94e-35 DBJ BAE34783 "unnamed protein product [Mus musculus]" 82.89 133 100.00 100.00 2.22e-38 EMBL CAD97831 "hypothetical protein [Homo sapiens]" 82.89 956 100.00 100.00 3.03e-35 GB AAB82338 "SrcSH3 binding protein [Mus musculus]" 82.89 494 100.00 100.00 2.54e-35 GB AAC98349 "ADP-ribosylation factor-directed GTPase activating protein isoform a [Mus musculus]" 82.89 1147 100.00 100.00 3.05e-35 GB AAC98350 "ADP-ribosylation factor-directed GTPase activating protein isoform b [Mus musculus]" 82.89 1090 100.00 100.00 1.95e-35 GB AAH02201 "Asap1 protein, partial [Mus musculus]" 82.89 430 100.00 100.00 5.83e-35 GB AAH48818 "Asap1 protein, partial [Mus musculus]" 82.89 1167 100.00 100.00 2.94e-35 REF NP_001037710 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 [Rattus norvegicus]" 82.89 1144 100.00 100.00 2.87e-35 REF NP_001234925 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2 [Homo sapiens]" 82.89 1122 100.00 100.00 2.49e-35 REF NP_001263390 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform b [Mus musculus]" 82.89 1087 100.00 100.00 1.94e-35 REF NP_001263391 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform c [Mus musculus]" 82.89 1124 100.00 100.00 2.54e-35 REF NP_001263392 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform d [Mus musculus]" 82.89 1112 100.00 100.00 2.51e-35 SP Q1AAU6 "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" 82.89 1144 100.00 100.00 2.87e-35 SP Q9QWY8 "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" 82.89 1147 100.00 100.00 2.82e-35 SP Q9ULH1 "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" 82.89 1129 100.00 100.00 2.99e-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 $entity_1 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 _Vector_name $entity_1 'cell free synthesis' . Escherichia coli . P050627-26 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.15mM {Protein;} 20mM {d-Tris-HCl;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O, 90% H2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.15 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.9747 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 . indirect . . . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'SH3 domain' _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 8 8 ASN HA H 4.700 0.030 1 2 8 8 ASN HB2 H 2.805 0.030 2 3 8 8 ASN HB3 H 2.743 0.030 2 4 8 8 ASN HD21 H 7.566 0.030 2 5 8 8 ASN HD22 H 6.887 0.030 2 6 8 8 ASN C C 175.063 0.300 1 7 8 8 ASN CA C 53.214 0.300 1 8 8 8 ASN CB C 38.994 0.300 1 9 8 8 ASN ND2 N 112.799 0.300 1 10 9 9 LYS H H 8.256 0.030 1 11 9 9 LYS HA H 4.360 0.030 1 12 9 9 LYS HB2 H 1.810 0.030 2 13 9 9 LYS HB3 H 1.737 0.030 2 14 9 9 LYS HD2 H 1.669 0.030 1 15 9 9 LYS HD3 H 1.669 0.030 1 16 9 9 LYS HE2 H 2.995 0.030 1 17 9 9 LYS HE3 H 2.995 0.030 1 18 9 9 LYS HG2 H 1.442 0.030 2 19 9 9 LYS HG3 H 1.378 0.030 2 20 9 9 LYS C C 176.277 0.300 1 21 9 9 LYS CA C 56.189 0.300 1 22 9 9 LYS CB C 33.072 0.300 1 23 9 9 LYS CD C 29.070 0.300 1 24 9 9 LYS CE C 42.176 0.300 1 25 9 9 LYS CG C 24.740 0.300 1 26 9 9 LYS N N 121.820 0.300 1 27 10 10 VAL H H 8.234 0.030 1 28 10 10 VAL HA H 4.103 0.030 1 29 10 10 VAL HB H 1.988 0.030 1 30 10 10 VAL HG1 H 0.943 0.030 1 31 10 10 VAL HG2 H 0.907 0.030 1 32 10 10 VAL C C 175.306 0.300 1 33 10 10 VAL CA C 62.240 0.300 1 34 10 10 VAL CB C 33.195 0.300 1 35 10 10 VAL CG1 C 20.868 0.300 2 36 10 10 VAL CG2 C 21.610 0.300 2 37 10 10 VAL N N 122.442 0.300 1 38 11 11 ARG H H 8.645 0.030 1 39 11 11 ARG HA H 4.538 0.030 1 40 11 11 ARG HB2 H 1.838 0.030 2 41 11 11 ARG HB3 H 1.777 0.030 2 42 11 11 ARG HD2 H 3.049 0.030 2 43 11 11 ARG HD3 H 2.985 0.030 2 44 11 11 ARG HG2 H 1.650 0.030 2 45 11 11 ARG HG3 H 1.522 0.030 2 46 11 11 ARG C C 174.116 0.300 1 47 11 11 ARG CA C 55.682 0.300 1 48 11 11 ARG CB C 32.200 0.300 1 49 11 11 ARG CD C 43.823 0.300 1 50 11 11 ARG CG C 26.586 0.300 1 51 11 11 ARG N N 127.025 0.300 1 52 12 12 ARG H H 8.625 0.030 1 53 12 12 ARG HA H 5.448 0.030 1 54 12 12 ARG HB2 H 1.685 0.030 2 55 12 12 ARG HB3 H 1.596 0.030 2 56 12 12 ARG HD2 H 3.128 0.030 1 57 12 12 ARG HD3 H 3.128 0.030 1 58 12 12 ARG HE H 7.964 0.030 1 59 12 12 ARG HG2 H 1.395 0.030 2 60 12 12 ARG HG3 H 1.580 0.030 2 61 12 12 ARG C C 175.743 0.300 1 62 12 12 ARG CA C 54.738 0.300 1 63 12 12 ARG CB C 34.222 0.300 1 64 12 12 ARG CD C 43.411 0.300 1 65 12 12 ARG CG C 28.784 0.300 1 66 12 12 ARG N N 123.151 0.300 1 67 12 12 ARG NE N 84.861 0.300 1 68 13 13 VAL H H 8.986 0.030 1 69 13 13 VAL HA H 5.108 0.030 1 70 13 13 VAL HB H 1.964 0.030 1 71 13 13 VAL HG1 H 1.076 0.030 1 72 13 13 VAL HG2 H 0.632 0.030 1 73 13 13 VAL C C 172.441 0.300 1 74 13 13 VAL CA C 58.120 0.300 1 75 13 13 VAL CB C 35.123 0.300 1 76 13 13 VAL CG1 C 22.769 0.300 2 77 13 13 VAL CG2 C 20.531 0.300 2 78 13 13 VAL N N 113.770 0.300 1 79 14 14 LYS H H 9.062 0.030 1 80 14 14 LYS HA H 5.417 0.030 1 81 14 14 LYS HB2 H 1.643 0.030 2 82 14 14 LYS HB3 H 1.483 0.030 2 83 14 14 LYS HD2 H 1.638 0.030 1 84 14 14 LYS HD3 H 1.638 0.030 1 85 14 14 LYS HE2 H 2.887 0.030 1 86 14 14 LYS HE3 H 2.887 0.030 1 87 14 14 LYS HG2 H 1.386 0.030 2 88 14 14 LYS HG3 H 1.185 0.030 2 89 14 14 LYS C C 176.447 0.300 1 90 14 14 LYS CA C 53.426 0.300 1 91 14 14 LYS CB C 36.583 0.300 1 92 14 14 LYS CD C 29.650 0.300 1 93 14 14 LYS CE C 41.870 0.300 1 94 14 14 LYS CG C 24.855 0.300 1 95 14 14 LYS N N 122.001 0.300 1 96 15 15 THR H H 9.282 0.030 1 97 15 15 THR HA H 4.455 0.030 1 98 15 15 THR HB H 4.507 0.030 1 99 15 15 THR HG2 H 0.118 0.030 1 100 15 15 THR C C 177.224 0.300 1 101 15 15 THR CA C 61.535 0.300 1 102 15 15 THR CB C 69.633 0.300 1 103 15 15 THR CG2 C 22.990 0.300 1 104 15 15 THR N N 118.242 0.300 1 105 16 16 ILE H H 8.857 0.030 1 106 16 16 ILE HA H 4.355 0.030 1 107 16 16 ILE HB H 1.504 0.030 1 108 16 16 ILE HD1 H 0.448 0.030 1 109 16 16 ILE HG12 H 0.448 0.030 2 110 16 16 ILE HG13 H 0.327 0.030 2 111 16 16 ILE HG2 H 0.388 0.030 1 112 16 16 ILE C C 173.728 0.300 1 113 16 16 ILE CA C 61.288 0.300 1 114 16 16 ILE CB C 38.977 0.300 1 115 16 16 ILE CD1 C 13.829 0.300 1 116 16 16 ILE CG1 C 26.078 0.300 1 117 16 16 ILE CG2 C 17.560 0.300 1 118 16 16 ILE N N 118.153 0.300 1 119 17 17 TYR H H 7.299 0.030 1 120 17 17 TYR HA H 4.939 0.030 1 121 17 17 TYR HB2 H 2.222 0.030 2 122 17 17 TYR HB3 H 3.157 0.030 2 123 17 17 TYR HD1 H 6.631 0.030 1 124 17 17 TYR HD2 H 6.631 0.030 1 125 17 17 TYR HE1 H 6.653 0.030 1 126 17 17 TYR HE2 H 6.653 0.030 1 127 17 17 TYR C C 174.067 0.300 1 128 17 17 TYR CA C 54.871 0.300 1 129 17 17 TYR CB C 43.437 0.300 1 130 17 17 TYR CD1 C 133.453 0.300 1 131 17 17 TYR CD2 C 133.453 0.300 1 132 17 17 TYR CE1 C 117.589 0.300 1 133 17 17 TYR CE2 C 117.589 0.300 1 134 17 17 TYR N N 116.638 0.300 1 135 18 18 ASP H H 8.282 0.030 1 136 18 18 ASP HA H 4.689 0.030 1 137 18 18 ASP HB2 H 2.633 0.030 2 138 18 18 ASP HB3 H 2.813 0.030 2 139 18 18 ASP C C 175.815 0.300 1 140 18 18 ASP CA C 54.272 0.300 1 141 18 18 ASP CB C 41.661 0.300 1 142 18 18 ASP N N 117.563 0.300 1 143 19 19 CYS H H 8.460 0.030 1 144 19 19 CYS HA H 4.334 0.030 1 145 19 19 CYS HB2 H 1.045 0.030 2 146 19 19 CYS HB3 H 2.023 0.030 2 147 19 19 CYS C C 172.514 0.300 1 148 19 19 CYS CA C 58.640 0.300 1 149 19 19 CYS CB C 29.048 0.300 1 150 19 19 CYS N N 120.526 0.300 1 151 20 20 GLN H H 8.655 0.030 1 152 20 20 GLN HA H 4.560 0.030 1 153 20 20 GLN HB2 H 2.032 0.030 2 154 20 20 GLN HB3 H 1.969 0.030 2 155 20 20 GLN HE21 H 6.813 0.030 2 156 20 20 GLN HE22 H 7.626 0.030 2 157 20 20 GLN HG2 H 2.333 0.030 2 158 20 20 GLN HG3 H 2.299 0.030 2 159 20 20 GLN C C 174.747 0.300 1 160 20 20 GLN CA C 54.303 0.300 1 161 20 20 GLN CB C 29.079 0.300 1 162 20 20 GLN CG C 33.753 0.300 1 163 20 20 GLN N N 128.669 0.300 1 164 20 20 GLN NE2 N 113.032 0.300 1 165 21 21 ALA H H 8.040 0.030 1 166 21 21 ALA HA H 4.289 0.030 1 167 21 21 ALA HB H 1.384 0.030 1 168 21 21 ALA C C 177.685 0.300 1 169 21 21 ALA CA C 52.686 0.300 1 170 21 21 ALA CB C 21.277 0.300 1 171 21 21 ALA N N 128.479 0.300 1 172 22 22 ASP H H 8.795 0.030 1 173 22 22 ASP HA H 4.738 0.030 1 174 22 22 ASP HB2 H 2.696 0.030 1 175 22 22 ASP HB3 H 2.696 0.030 1 176 22 22 ASP C C 175.548 0.300 1 177 22 22 ASP CA C 54.484 0.300 1 178 22 22 ASP CB C 42.372 0.300 1 179 22 22 ASP N N 120.631 0.300 1 180 23 23 ASN H H 7.472 0.030 1 181 23 23 ASN HA H 4.838 0.030 1 182 23 23 ASN HB2 H 2.773 0.030 2 183 23 23 ASN HB3 H 2.662 0.030 2 184 23 23 ASN HD21 H 7.715 0.030 2 185 23 23 ASN HD22 H 6.857 0.030 2 186 23 23 ASN C C 175.791 0.300 1 187 23 23 ASN CA C 52.157 0.300 1 188 23 23 ASN CB C 41.301 0.300 1 189 23 23 ASN N N 115.130 0.300 1 190 23 23 ASN ND2 N 115.364 0.300 1 191 24 24 ASP H H 8.667 0.030 1 192 24 24 ASP HA H 4.495 0.030 1 193 24 24 ASP HB2 H 2.795 0.030 2 194 24 24 ASP HB3 H 2.671 0.030 2 195 24 24 ASP C C 176.374 0.300 1 196 24 24 ASP CA C 56.670 0.300 1 197 24 24 ASP CB C 40.907 0.300 1 198 24 24 ASP N N 119.812 0.300 1 199 25 25 ASP H H 8.490 0.030 1 200 25 25 ASP HA H 4.694 0.030 1 201 25 25 ASP HB2 H 2.760 0.030 2 202 25 25 ASP HB3 H 2.693 0.030 2 203 25 25 ASP C C 176.617 0.300 1 204 25 25 ASP CA C 54.730 0.300 1 205 25 25 ASP CB C 40.677 0.300 1 206 25 25 ASP N N 116.968 0.300 1 207 26 26 GLU H H 7.601 0.030 1 208 26 26 GLU HA H 4.743 0.030 1 209 26 26 GLU HB2 H 2.211 0.030 2 210 26 26 GLU HB3 H 2.092 0.030 2 211 26 26 GLU HG2 H 2.204 0.030 2 212 26 26 GLU HG3 H 2.105 0.030 2 213 26 26 GLU C C 175.014 0.300 1 214 26 26 GLU CA C 55.154 0.300 1 215 26 26 GLU CB C 31.588 0.300 1 216 26 26 GLU CG C 36.572 0.300 1 217 26 26 GLU N N 120.141 0.300 1 218 27 27 LEU H H 8.580 0.030 1 219 27 27 LEU HA H 4.394 0.030 1 220 27 27 LEU HB2 H 1.165 0.030 2 221 27 27 LEU HB3 H 1.879 0.030 2 222 27 27 LEU HD1 H 0.707 0.030 1 223 27 27 LEU HD2 H 0.896 0.030 1 224 27 27 LEU HG H 1.650 0.030 1 225 27 27 LEU C C 175.427 0.300 1 226 27 27 LEU CA C 54.871 0.300 1 227 27 27 LEU CB C 45.009 0.300 1 228 27 27 LEU CD1 C 25.714 0.300 2 229 27 27 LEU CD2 C 23.597 0.300 2 230 27 27 LEU CG C 27.218 0.300 1 231 27 27 LEU N N 123.673 0.300 1 232 28 28 THR H H 7.958 0.030 1 233 28 28 THR HA H 4.763 0.030 1 234 28 28 THR HB H 4.123 0.030 1 235 28 28 THR HG2 H 1.397 0.030 1 236 28 28 THR C C 174.699 0.300 1 237 28 28 THR CA C 61.782 0.300 1 238 28 28 THR CB C 70.544 0.300 1 239 28 28 THR CG2 C 22.256 0.300 1 240 28 28 THR N N 121.977 0.300 1 241 29 29 PHE H H 8.590 0.030 1 242 29 29 PHE HA H 4.776 0.030 1 243 29 29 PHE HB2 H 2.953 0.030 2 244 29 29 PHE HB3 H 3.501 0.030 2 245 29 29 PHE HD1 H 6.913 0.030 1 246 29 29 PHE HD2 H 6.913 0.030 1 247 29 29 PHE HE1 H 7.605 0.030 1 248 29 29 PHE HE2 H 7.605 0.030 1 249 29 29 PHE HZ H 7.152 0.030 1 250 29 29 PHE C C 174.796 0.300 1 251 29 29 PHE CA C 55.929 0.300 1 252 29 29 PHE CB C 40.339 0.300 1 253 29 29 PHE CD1 C 133.442 0.300 1 254 29 29 PHE CD2 C 133.442 0.300 1 255 29 29 PHE CE1 C 131.687 0.300 1 256 29 29 PHE CE2 C 131.687 0.300 1 257 29 29 PHE CZ C 128.711 0.300 1 258 29 29 PHE N N 121.205 0.300 1 259 30 30 ILE H H 9.459 0.030 1 260 30 30 ILE HA H 5.114 0.030 1 261 30 30 ILE HB H 2.102 0.030 1 262 30 30 ILE HD1 H 0.896 0.030 1 263 30 30 ILE HG12 H 1.061 0.030 2 264 30 30 ILE HG13 H 1.363 0.030 2 265 30 30 ILE HG2 H 0.936 0.030 1 266 30 30 ILE C C 176.981 0.300 1 267 30 30 ILE CA C 59.561 0.300 1 268 30 30 ILE CB C 41.783 0.300 1 269 30 30 ILE CD1 C 14.041 0.300 1 270 30 30 ILE CG1 C 25.303 0.300 1 271 30 30 ILE CG2 C 17.850 0.300 1 272 30 30 ILE N N 116.618 0.300 1 273 31 31 GLU H H 8.933 0.030 1 274 31 31 GLU HA H 3.512 0.030 1 275 31 31 GLU HB2 H 1.866 0.030 2 276 31 31 GLU HB3 H 1.697 0.030 2 277 31 31 GLU HG2 H 2.070 0.030 2 278 31 31 GLU HG3 H 1.938 0.030 2 279 31 31 GLU C C 176.107 0.300 1 280 31 31 GLU CA C 58.276 0.300 1 281 31 31 GLU CB C 29.682 0.300 1 282 31 31 GLU CG C 35.416 0.300 1 283 31 31 GLU N N 123.647 0.300 1 284 32 32 GLY H H 8.302 0.030 1 285 32 32 GLY HA2 H 3.495 0.030 2 286 32 32 GLY HA3 H 4.229 0.030 2 287 32 32 GLY C C 174.553 0.300 1 288 32 32 GLY CA C 45.634 0.300 1 289 32 32 GLY N N 114.884 0.300 1 290 33 33 GLU H H 7.900 0.030 1 291 33 33 GLU HA H 4.458 0.030 1 292 33 33 GLU HB2 H 2.026 0.030 2 293 33 33 GLU HB3 H 1.915 0.030 2 294 33 33 GLU HG2 H 2.662 0.030 2 295 33 33 GLU HG3 H 1.912 0.030 2 296 33 33 GLU C C 173.995 0.300 1 297 33 33 GLU CA C 57.484 0.300 1 298 33 33 GLU CB C 31.660 0.300 1 299 33 33 GLU CG C 39.054 0.300 1 300 33 33 GLU N N 120.362 0.300 1 301 34 34 VAL H H 8.456 0.030 1 302 34 34 VAL HA H 4.883 0.030 1 303 34 34 VAL HB H 1.955 0.030 1 304 34 34 VAL HG1 H 0.814 0.030 1 305 34 34 VAL HG2 H 0.888 0.030 1 306 34 34 VAL C C 175.063 0.300 1 307 34 34 VAL CA C 61.394 0.300 1 308 34 34 VAL CB C 32.999 0.300 1 309 34 34 VAL CG1 C 21.560 0.300 2 310 34 34 VAL CG2 C 21.755 0.300 2 311 34 34 VAL N N 121.154 0.300 1 312 35 35 ILE H H 8.875 0.030 1 313 35 35 ILE HA H 4.275 0.030 1 314 35 35 ILE HB H 0.951 0.030 1 315 35 35 ILE HD1 H -0.825 0.030 1 316 35 35 ILE HG12 H 0.036 0.030 2 317 35 35 ILE HG13 H 0.877 0.030 2 318 35 35 ILE HG2 H 0.246 0.030 1 319 35 35 ILE C C 175.039 0.300 1 320 35 35 ILE CA C 59.279 0.300 1 321 35 35 ILE CB C 41.080 0.300 1 322 35 35 ILE CD1 C 13.293 0.300 1 323 35 35 ILE CG1 C 28.083 0.300 1 324 35 35 ILE CG2 C 17.372 0.300 1 325 35 35 ILE N N 127.723 0.300 1 326 36 36 ILE H H 8.967 0.030 1 327 36 36 ILE HA H 4.345 0.030 1 328 36 36 ILE HB H 0.968 0.030 1 329 36 36 ILE HD1 H 0.813 0.030 1 330 36 36 ILE HG12 H 1.124 0.030 2 331 36 36 ILE HG13 H 1.368 0.030 2 332 36 36 ILE HG2 H 0.714 0.030 1 333 36 36 ILE C C 175.208 0.300 1 334 36 36 ILE CA C 58.465 0.300 1 335 36 36 ILE CB C 36.136 0.300 1 336 36 36 ILE CD1 C 11.406 0.300 1 337 36 36 ILE CG1 C 26.931 0.300 1 338 36 36 ILE CG2 C 16.949 0.300 1 339 36 36 ILE N N 126.606 0.300 1 340 37 37 VAL H H 8.570 0.030 1 341 37 37 VAL HA H 4.363 0.030 1 342 37 37 VAL HB H 2.010 0.030 1 343 37 37 VAL HG1 H 0.996 0.030 1 344 37 37 VAL HG2 H 1.245 0.030 1 345 37 37 VAL C C 177.224 0.300 1 346 37 37 VAL CA C 63.651 0.300 1 347 37 37 VAL CB C 32.319 0.300 1 348 37 37 VAL CG1 C 21.989 0.300 2 349 37 37 VAL CG2 C 24.047 0.300 2 350 37 37 VAL N N 127.535 0.300 1 351 38 38 THR H H 9.638 0.030 1 352 38 38 THR HA H 4.627 0.030 1 353 38 38 THR HB H 4.510 0.030 1 354 38 38 THR HG2 H 1.331 0.030 1 355 38 38 THR C C 175.014 0.300 1 356 38 38 THR CA C 61.611 0.300 1 357 38 38 THR CB C 69.448 0.300 1 358 38 38 THR CG2 C 21.575 0.300 1 359 38 38 THR N N 119.868 0.300 1 360 39 39 GLY H H 8.024 0.030 1 361 39 39 GLY HA2 H 3.921 0.030 2 362 39 39 GLY HA3 H 4.141 0.030 2 363 39 39 GLY C C 170.499 0.300 1 364 39 39 GLY CA C 45.753 0.300 1 365 39 39 GLY N N 110.866 0.300 1 366 40 40 GLU H H 8.401 0.030 1 367 40 40 GLU HA H 4.638 0.030 1 368 40 40 GLU HB2 H 1.793 0.030 2 369 40 40 GLU HB3 H 1.667 0.030 2 370 40 40 GLU HG2 H 1.584 0.030 2 371 40 40 GLU HG3 H 1.049 0.030 2 372 40 40 GLU C C 175.670 0.300 1 373 40 40 GLU CA C 55.259 0.300 1 374 40 40 GLU CB C 31.822 0.300 1 375 40 40 GLU CG C 34.512 0.300 1 376 40 40 GLU N N 118.022 0.300 1 377 41 41 GLU H H 8.686 0.030 1 378 41 41 GLU HA H 4.432 0.030 1 379 41 41 GLU HB2 H 2.101 0.030 2 380 41 41 GLU HB3 H 2.005 0.030 2 381 41 41 GLU HG2 H 2.164 0.030 2 382 41 41 GLU HG3 H 2.111 0.030 2 383 41 41 GLU C C 176.495 0.300 1 384 41 41 GLU CA C 58.455 0.300 1 385 41 41 GLU CB C 30.284 0.300 1 386 41 41 GLU CG C 35.863 0.300 1 387 41 41 GLU N N 124.588 0.300 1 388 42 42 ASP H H 8.720 0.030 1 389 42 42 ASP HA H 4.620 0.030 1 390 42 42 ASP HB2 H 3.228 0.030 2 391 42 42 ASP HB3 H 3.151 0.030 2 392 42 42 ASP C C 175.184 0.300 1 393 42 42 ASP CA C 53.814 0.300 1 394 42 42 ASP CB C 40.971 0.300 1 395 42 42 ASP N N 118.594 0.300 1 396 43 43 GLN H H 8.243 0.030 1 397 43 43 GLN HA H 4.430 0.030 1 398 43 43 GLN HB2 H 2.226 0.030 2 399 43 43 GLN HB3 H 2.155 0.030 2 400 43 43 GLN HE21 H 7.713 0.030 2 401 43 43 GLN HE22 H 6.941 0.030 2 402 43 43 GLN HG2 H 2.520 0.030 1 403 43 43 GLN HG3 H 2.520 0.030 1 404 43 43 GLN C C 176.495 0.300 1 405 43 43 GLN CA C 58.080 0.300 1 406 43 43 GLN CB C 29.074 0.300 1 407 43 43 GLN CG C 34.437 0.300 1 408 43 43 GLN N N 113.091 0.300 1 409 43 43 GLN NE2 N 112.914 0.300 1 410 44 44 GLU H H 8.804 0.030 1 411 44 44 GLU HA H 4.176 0.030 1 412 44 44 GLU HB2 H 2.047 0.030 2 413 44 44 GLU HB3 H 1.825 0.030 2 414 44 44 GLU HG2 H 2.102 0.030 2 415 44 44 GLU HG3 H 2.015 0.030 2 416 44 44 GLU CA C 56.798 0.300 1 417 44 44 GLU CB C 32.231 0.300 1 418 44 44 GLU CG C 36.990 0.300 1 419 44 44 GLU N N 117.077 0.300 1 420 45 45 TRP H H 8.215 0.030 1 421 45 45 TRP HA H 4.980 0.030 1 422 45 45 TRP HB2 H 2.971 0.030 2 423 45 45 TRP HB3 H 2.824 0.030 2 424 45 45 TRP HD1 H 7.663 0.030 1 425 45 45 TRP HE1 H 9.985 0.030 1 426 45 45 TRP HE3 H 7.172 0.030 1 427 45 45 TRP HH2 H 7.128 0.030 1 428 45 45 TRP HZ2 H 7.404 0.030 1 429 45 45 TRP HZ3 H 6.849 0.030 1 430 45 45 TRP C C 174.650 0.300 1 431 45 45 TRP CA C 56.317 0.300 1 432 45 45 TRP CB C 30.812 0.300 1 433 45 45 TRP CD1 C 129.011 0.300 1 434 45 45 TRP CE3 C 119.952 0.300 1 435 45 45 TRP CH2 C 124.625 0.300 1 436 45 45 TRP CZ2 C 114.500 0.300 1 437 45 45 TRP CZ3 C 120.780 0.300 1 438 45 45 TRP N N 122.796 0.300 1 439 45 45 TRP NE1 N 128.809 0.300 1 440 46 46 TRP H H 8.346 0.030 1 441 46 46 TRP HA H 5.289 0.030 1 442 46 46 TRP HB2 H 3.223 0.030 2 443 46 46 TRP HB3 H 2.260 0.030 2 444 46 46 TRP HD1 H 7.401 0.030 1 445 46 46 TRP HE1 H 9.588 0.030 1 446 46 46 TRP HE3 H 7.456 0.030 1 447 46 46 TRP HH2 H 7.123 0.030 1 448 46 46 TRP HZ2 H 7.467 0.030 1 449 46 46 TRP HZ3 H 6.839 0.030 1 450 46 46 TRP C C 172.247 0.300 1 451 46 46 TRP CA C 52.791 0.300 1 452 46 46 TRP CB C 34.010 0.300 1 453 46 46 TRP CD1 C 124.033 0.300 1 454 46 46 TRP CE3 C 120.146 0.300 1 455 46 46 TRP CH2 C 124.159 0.300 1 456 46 46 TRP CZ2 C 115.250 0.300 1 457 46 46 TRP CZ3 C 120.004 0.300 1 458 46 46 TRP N N 125.642 0.300 1 459 46 46 TRP NE1 N 128.041 0.300 1 460 47 47 ILE H H 8.370 0.030 1 461 47 47 ILE HA H 4.915 0.030 1 462 47 47 ILE HB H 1.306 0.030 1 463 47 47 ILE HD1 H 0.795 0.030 1 464 47 47 ILE HG12 H 1.391 0.030 2 465 47 47 ILE HG13 H 1.005 0.030 2 466 47 47 ILE HG2 H 0.880 0.030 1 467 47 47 ILE C C 176.107 0.300 1 468 47 47 ILE CA C 60.407 0.300 1 469 47 47 ILE CB C 41.691 0.300 1 470 47 47 ILE CD1 C 14.320 0.300 1 471 47 47 ILE CG1 C 28.249 0.300 1 472 47 47 ILE CG2 C 17.563 0.300 1 473 47 47 ILE N N 117.785 0.300 1 474 48 48 GLY H H 8.792 0.030 1 475 48 48 GLY HA2 H 4.620 0.030 2 476 48 48 GLY HA3 H 4.873 0.030 2 477 48 48 GLY C C 170.741 0.300 1 478 48 48 GLY CA C 47.251 0.300 1 479 48 48 GLY N N 112.535 0.300 1 480 49 49 HIS H H 8.375 0.030 1 481 49 49 HIS HA H 5.965 0.030 1 482 49 49 HIS HB2 H 3.041 0.030 2 483 49 49 HIS HB3 H 3.383 0.030 2 484 49 49 HIS HD2 H 6.880 0.030 1 485 49 49 HIS HE1 H 7.940 0.030 1 486 49 49 HIS C C 173.412 0.300 1 487 49 49 HIS CA C 53.391 0.300 1 488 49 49 HIS CB C 33.790 0.300 1 489 49 49 HIS CD2 C 124.872 0.300 1 490 49 49 HIS CE1 C 137.755 0.300 1 491 49 49 HIS N N 113.306 0.300 1 492 50 50 ILE H H 8.352 0.030 1 493 50 50 ILE HA H 4.280 0.030 1 494 50 50 ILE HB H 2.421 0.030 1 495 50 50 ILE HD1 H 0.637 0.030 1 496 50 50 ILE HG12 H 1.328 0.030 2 497 50 50 ILE HG13 H 1.736 0.030 2 498 50 50 ILE HG2 H 1.071 0.030 1 499 50 50 ILE C C 178.195 0.300 1 500 50 50 ILE CA C 58.782 0.300 1 501 50 50 ILE CB C 35.450 0.300 1 502 50 50 ILE CD1 C 8.951 0.300 1 503 50 50 ILE CG1 C 26.220 0.300 1 504 50 50 ILE CG2 C 16.383 0.300 1 505 50 50 ILE N N 122.710 0.300 1 506 51 51 GLU H H 9.183 0.030 1 507 51 51 GLU HA H 3.968 0.030 1 508 51 51 GLU HB2 H 2.124 0.030 2 509 51 51 GLU HB3 H 1.699 0.030 2 510 51 51 GLU HG2 H 2.205 0.030 2 511 51 51 GLU HG3 H 2.112 0.030 2 512 51 51 GLU C C 176.835 0.300 1 513 51 51 GLU CA C 59.314 0.300 1 514 51 51 GLU CB C 29.722 0.300 1 515 51 51 GLU CG C 36.754 0.300 1 516 51 51 GLU N N 132.339 0.300 1 517 52 52 GLY H H 9.308 0.030 1 518 52 52 GLY HA2 H 4.415 0.030 2 519 52 52 GLY HA3 H 3.844 0.030 2 520 52 52 GLY CA C 45.301 0.300 1 521 53 53 GLN H H 8.301 0.030 1 522 53 53 GLN HA H 4.933 0.030 1 523 53 53 GLN HB2 H 2.116 0.030 2 524 53 53 GLN HB3 H 1.817 0.030 2 525 53 53 GLN HE21 H 7.775 0.030 2 526 53 53 GLN HE22 H 7.091 0.030 2 527 53 53 GLN HG2 H 2.416 0.030 2 528 53 53 GLN HG3 H 2.292 0.030 2 529 53 53 GLN CA C 53.769 0.300 1 530 53 53 GLN CB C 30.627 0.300 1 531 53 53 GLN CG C 34.115 0.300 1 532 53 53 GLN NE2 N 113.497 0.300 1 533 54 54 PRO HA H 3.921 0.030 1 534 54 54 PRO HB2 H 1.696 0.030 1 535 54 54 PRO HB3 H 1.696 0.030 1 536 54 54 PRO HD2 H 3.386 0.030 2 537 54 54 PRO HD3 H 3.704 0.030 2 538 54 54 PRO HG2 H 1.909 0.030 2 539 54 54 PRO HG3 H 1.842 0.030 2 540 54 54 PRO C C 176.471 0.300 1 541 54 54 PRO CA C 64.483 0.300 1 542 54 54 PRO CB C 31.540 0.300 1 543 54 54 PRO CD C 50.085 0.300 1 544 54 54 PRO CG C 27.297 0.300 1 545 55 55 GLU H H 9.191 0.030 1 546 55 55 GLU HA H 4.260 0.030 1 547 55 55 GLU HB2 H 2.136 0.030 2 548 55 55 GLU HB3 H 2.018 0.030 2 549 55 55 GLU HG2 H 2.401 0.030 2 550 55 55 GLU HG3 H 2.234 0.030 2 551 55 55 GLU C C 177.709 0.300 1 552 55 55 GLU CA C 57.707 0.300 1 553 55 55 GLU CB C 28.227 0.300 1 554 55 55 GLU CG C 36.166 0.300 1 555 55 55 GLU N N 116.915 0.300 1 556 56 56 ARG H H 8.383 0.030 1 557 56 56 ARG HA H 4.578 0.030 1 558 56 56 ARG HB2 H 2.031 0.030 1 559 56 56 ARG HB3 H 2.031 0.030 1 560 56 56 ARG HD2 H 3.090 0.030 2 561 56 56 ARG HD3 H 3.498 0.030 2 562 56 56 ARG HE H 7.762 0.030 1 563 56 56 ARG HG2 H 1.746 0.030 1 564 56 56 ARG HG3 H 1.746 0.030 1 565 56 56 ARG C C 172.441 0.300 1 566 56 56 ARG CA C 55.859 0.300 1 567 56 56 ARG CB C 29.915 0.300 1 568 56 56 ARG CD C 44.655 0.300 1 569 56 56 ARG CG C 26.515 0.300 1 570 56 56 ARG N N 124.247 0.300 1 571 56 56 ARG NE N 83.950 0.300 1 572 57 57 LYS H H 7.798 0.030 1 573 57 57 LYS HA H 5.644 0.030 1 574 57 57 LYS HB2 H 2.024 0.030 2 575 57 57 LYS HB3 H 1.851 0.030 2 576 57 57 LYS HD2 H 1.703 0.030 1 577 57 57 LYS HD3 H 1.703 0.030 1 578 57 57 LYS HE2 H 3.023 0.030 1 579 57 57 LYS HE3 H 3.023 0.030 1 580 57 57 LYS HG2 H 1.415 0.030 1 581 57 57 LYS HG3 H 1.415 0.030 1 582 57 57 LYS C C 175.306 0.300 1 583 57 57 LYS CA C 54.057 0.300 1 584 57 57 LYS CB C 36.421 0.300 1 585 57 57 LYS CD C 29.815 0.300 1 586 57 57 LYS CE C 42.415 0.300 1 587 57 57 LYS CG C 23.448 0.300 1 588 57 57 LYS N N 120.650 0.300 1 589 58 58 GLY H H 9.038 0.030 1 590 58 58 GLY HA2 H 4.179 0.030 2 591 58 58 GLY HA3 H 4.408 0.030 2 592 58 58 GLY C C 171.543 0.300 1 593 58 58 GLY CA C 45.303 0.300 1 594 58 58 GLY N N 108.779 0.300 1 595 59 59 VAL H H 8.499 0.030 1 596 59 59 VAL HA H 5.645 0.030 1 597 59 59 VAL HB H 2.165 0.030 1 598 59 59 VAL HG1 H 1.027 0.030 1 599 59 59 VAL HG2 H 0.942 0.030 1 600 59 59 VAL C C 177.515 0.300 1 601 59 59 VAL CA C 60.442 0.300 1 602 59 59 VAL CB C 33.904 0.300 1 603 59 59 VAL CG1 C 22.267 0.300 2 604 59 59 VAL CG2 C 21.261 0.300 2 605 59 59 VAL N N 115.841 0.300 1 606 60 60 PHE H H 9.457 0.030 1 607 60 60 PHE HA H 5.712 0.030 1 608 60 60 PHE HB2 H 3.111 0.030 1 609 60 60 PHE HB3 H 3.111 0.030 1 610 60 60 PHE HD1 H 6.956 0.030 1 611 60 60 PHE HD2 H 6.956 0.030 1 612 60 60 PHE HE1 H 7.356 0.030 1 613 60 60 PHE HE2 H 7.356 0.030 1 614 60 60 PHE HZ H 6.953 0.030 1 615 60 60 PHE C C 170.110 0.300 1 616 60 60 PHE CA C 55.094 0.300 1 617 60 60 PHE CB C 40.735 0.300 1 618 60 60 PHE CD1 C 129.949 0.300 1 619 60 60 PHE CD2 C 129.949 0.300 1 620 60 60 PHE CE1 C 129.591 0.300 1 621 60 60 PHE CE2 C 129.591 0.300 1 622 60 60 PHE CZ C 129.898 0.300 1 623 60 60 PHE N N 122.340 0.300 1 624 61 61 PRO HA H 4.051 0.030 1 625 61 61 PRO HB2 H 1.011 0.030 2 626 61 61 PRO HB3 H 1.390 0.030 2 627 61 61 PRO HD2 H 3.503 0.030 2 628 61 61 PRO HD3 H 4.031 0.030 2 629 61 61 PRO HG2 H 1.084 0.030 2 630 61 61 PRO HG3 H 1.047 0.030 2 631 61 61 PRO C C 178.559 0.300 1 632 61 61 PRO CA C 60.724 0.300 1 633 61 61 PRO CB C 30.392 0.300 1 634 61 61 PRO CD C 50.904 0.300 1 635 61 61 PRO CG C 26.560 0.300 1 636 62 62 VAL H H 7.794 0.030 1 637 62 62 VAL HA H 3.041 0.030 1 638 62 62 VAL HB H 1.098 0.030 1 639 62 62 VAL HG1 H 0.020 0.030 1 640 62 62 VAL HG2 H -0.502 0.030 1 641 62 62 VAL C C 177.418 0.300 1 642 62 62 VAL CA C 64.920 0.300 1 643 62 62 VAL CB C 31.391 0.300 1 644 62 62 VAL CG1 C 20.136 0.300 2 645 62 62 VAL CG2 C 20.582 0.300 2 646 62 62 VAL N N 126.704 0.300 1 647 63 63 SER H H 8.340 0.030 1 648 63 63 SER HA H 4.282 0.030 1 649 63 63 SER HB2 H 4.117 0.030 2 650 63 63 SER HB3 H 3.901 0.030 2 651 63 63 SER C C 175.621 0.300 1 652 63 63 SER CA C 59.984 0.300 1 653 63 63 SER CB C 63.132 0.300 1 654 63 63 SER N N 112.625 0.300 1 655 64 64 PHE H H 8.012 0.030 1 656 64 64 PHE HA H 4.936 0.030 1 657 64 64 PHE HB2 H 3.634 0.030 2 658 64 64 PHE HB3 H 3.852 0.030 2 659 64 64 PHE HD1 H 7.419 0.030 1 660 64 64 PHE HD2 H 7.419 0.030 1 661 64 64 PHE HE1 H 7.329 0.030 1 662 64 64 PHE HE2 H 7.329 0.030 1 663 64 64 PHE HZ H 7.243 0.030 1 664 64 64 PHE C C 175.476 0.300 1 665 64 64 PHE CA C 57.128 0.300 1 666 64 64 PHE CB C 38.582 0.300 1 667 64 64 PHE CD1 C 130.330 0.300 1 668 64 64 PHE CD2 C 130.330 0.300 1 669 64 64 PHE CE1 C 131.646 0.300 1 670 64 64 PHE CE2 C 131.646 0.300 1 671 64 64 PHE CZ C 130.013 0.300 1 672 64 64 PHE N N 121.544 0.300 1 673 65 65 VAL H H 7.754 0.030 1 674 65 65 VAL HA H 5.366 0.030 1 675 65 65 VAL HB H 1.814 0.030 1 676 65 65 VAL HG1 H 0.520 0.030 1 677 65 65 VAL HG2 H 0.909 0.030 1 678 65 65 VAL C C 173.752 0.300 1 679 65 65 VAL CA C 58.759 0.300 1 680 65 65 VAL CB C 35.878 0.300 1 681 65 65 VAL CG1 C 20.915 0.300 2 682 65 65 VAL CG2 C 17.831 0.300 2 683 65 65 VAL N N 110.907 0.300 1 684 66 66 HIS H H 9.032 0.030 1 685 66 66 HIS HA H 5.098 0.030 1 686 66 66 HIS HB2 H 3.037 0.030 2 687 66 66 HIS HB3 H 2.944 0.030 2 688 66 66 HIS HD2 H 6.934 0.030 1 689 66 66 HIS HE1 H 7.976 0.030 1 690 66 66 HIS C C 175.063 0.300 1 691 66 66 HIS CA C 53.355 0.300 1 692 66 66 HIS CB C 33.279 0.300 1 693 66 66 HIS CD2 C 120.316 0.300 1 694 66 66 HIS CE1 C 138.054 0.300 1 695 66 66 HIS N N 118.040 0.300 1 696 67 67 ILE H H 8.783 0.030 1 697 67 67 ILE HA H 4.029 0.030 1 698 67 67 ILE HB H 1.863 0.030 1 699 67 67 ILE HD1 H 1.046 0.030 1 700 67 67 ILE HG12 H 1.742 0.030 2 701 67 67 ILE HG13 H 1.317 0.030 2 702 67 67 ILE HG2 H 1.020 0.030 1 703 67 67 ILE C C 175.840 0.300 1 704 67 67 ILE CA C 62.832 0.300 1 705 67 67 ILE CB C 38.281 0.300 1 706 67 67 ILE CD1 C 13.420 0.300 1 707 67 67 ILE CG1 C 28.630 0.300 1 708 67 67 ILE CG2 C 17.987 0.300 1 709 67 67 ILE N N 125.170 0.300 1 710 68 68 LEU H H 8.238 0.030 1 711 68 68 LEU HA H 4.598 0.030 1 712 68 68 LEU HB2 H 1.629 0.030 2 713 68 68 LEU HB3 H 1.494 0.030 2 714 68 68 LEU HD1 H 0.822 0.030 1 715 68 68 LEU HD2 H 0.895 0.030 1 716 68 68 LEU HG H 1.576 0.030 1 717 68 68 LEU C C 176.884 0.300 1 718 68 68 LEU CA C 54.378 0.300 1 719 68 68 LEU CB C 42.436 0.300 1 720 68 68 LEU CD1 C 25.938 0.300 2 721 68 68 LEU CD2 C 23.503 0.300 2 722 68 68 LEU CG C 26.864 0.300 1 723 68 68 LEU N N 128.491 0.300 1 724 69 69 SER H H 8.477 0.030 1 725 69 69 SER HB2 H 3.892 0.030 2 726 69 69 SER CB C 64.083 0.300 1 727 69 69 SER N N 117.578 0.300 1 728 70 70 ASP HA H 4.737 0.030 1 729 70 70 ASP HB2 H 2.772 0.030 2 730 70 70 ASP HB3 H 2.662 0.030 2 731 70 70 ASP C C 176.277 0.300 1 732 70 70 ASP CA C 54.484 0.300 1 733 70 70 ASP CB C 41.325 0.300 1 734 71 71 SER H H 8.379 0.030 1 735 71 71 SER HA H 4.532 0.030 1 736 71 71 SER HB2 H 3.929 0.030 2 737 71 71 SER HB3 H 3.896 0.030 2 738 71 71 SER C C 174.650 0.300 1 739 71 71 SER CA C 58.291 0.300 1 740 71 71 SER CB C 64.093 0.300 1 741 71 71 SER N N 116.028 0.300 1 742 72 72 GLY H H 8.322 0.030 1 743 72 72 GLY HA2 H 4.142 0.030 1 744 72 72 GLY HA3 H 4.142 0.030 1 745 72 72 GLY C C 171.810 0.300 1 746 72 72 GLY CA C 44.730 0.300 1 747 72 72 GLY N N 110.673 0.300 1 748 73 73 PRO HA H 4.501 0.030 1 749 73 73 PRO HB2 H 1.992 0.030 2 750 73 73 PRO HB3 H 2.308 0.030 2 751 73 73 PRO HD2 H 3.652 0.030 1 752 73 73 PRO HD3 H 3.652 0.030 1 753 73 73 PRO HG2 H 2.040 0.030 1 754 73 73 PRO HG3 H 2.040 0.030 1 755 73 73 PRO C C 177.466 0.300 1 756 73 73 PRO CA C 63.298 0.300 1 757 73 73 PRO CB C 32.154 0.300 1 758 73 73 PRO CD C 49.832 0.300 1 759 73 73 PRO CG C 27.205 0.300 1 760 74 74 SER H H 8.539 0.030 1 761 74 74 SER N N 116.330 0.300 1 stop_ save_