data_11228 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SH3 domain from Rho guanine nucleotide exchange factor 9 ; _BMRB_accession_number 11228 _BMRB_flat_file_name bmr11228.str _Entry_type original _Submission_date 2010-07-23 _Accession_date 2010-07-23 _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 Qin X. . . 2 Hayashi F. . . 3 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" 432 "13C chemical shifts" 330 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-03 original author . stop_ _Original_release_date 2011-08-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the SH3 domain from Rho guanine nucleotide exchange factor 9 ; _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 Qin X. . . 2 Hayashi F. . . 3 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 'Rho guanine nucleotide exchange factor 9' _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 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GSSGSSGDSIVSAEAVWDHV TMANRELAFKAGDVIKVLDA SNKDWWWGQIDDEEGWFPAS FVRLWVNQEDEVEEGSGPSS G ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASP 9 SER 10 ILE 11 VAL 12 SER 13 ALA 14 GLU 15 ALA 16 VAL 17 TRP 18 ASP 19 HIS 20 VAL 21 THR 22 MET 23 ALA 24 ASN 25 ARG 26 GLU 27 LEU 28 ALA 29 PHE 30 LYS 31 ALA 32 GLY 33 ASP 34 VAL 35 ILE 36 LYS 37 VAL 38 LEU 39 ASP 40 ALA 41 SER 42 ASN 43 LYS 44 ASP 45 TRP 46 TRP 47 TRP 48 GLY 49 GLN 50 ILE 51 ASP 52 ASP 53 GLU 54 GLU 55 GLY 56 TRP 57 PHE 58 PRO 59 ALA 60 SER 61 PHE 62 VAL 63 ARG 64 LEU 65 TRP 66 VAL 67 ASN 68 GLN 69 GLU 70 ASP 71 GLU 72 VAL 73 GLU 74 GLU 75 GLY 76 SER 77 GLY 78 PRO 79 SER 80 SER 81 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 PDB 2YSQ "Solution Structure Of The Sh3 Domain From Rho Guanine Nucleotide Exchange Factor 9" 100.00 81 100.00 100.00 3.45e-48 DBJ BAA24854 "KIAA0424 [Homo sapiens]" 86.42 567 98.57 100.00 6.87e-41 DBJ BAC30147 "unnamed protein product [Mus musculus]" 86.42 428 97.14 98.57 7.52e-40 DBJ BAC65562 "mKIAA0424 protein [Mus musculus]" 86.42 520 97.14 98.57 1.98e-39 DBJ BAE24002 "unnamed protein product [Mus musculus]" 86.42 516 97.14 98.57 1.79e-39 DBJ BAE37525 "unnamed protein product [Mus musculus]" 86.42 496 97.14 98.57 1.10e-39 EMBL CAH90157 "hypothetical protein [Pongo abelii]" 86.42 564 97.14 98.57 4.61e-40 GB AAI17407 "Cdc42 guanine nucleotide exchange factor (GEF) 9 [Homo sapiens]" 86.42 516 98.57 100.00 1.10e-40 GB AAI41386 "CDC42 guanine nucleotide exchange factor (GEF) 9 [Mus musculus]" 86.42 516 97.14 98.57 1.79e-39 GB AAX46427 "Cdc42 guanine exchange factor 9 [Bos taurus]" 86.42 561 97.14 98.57 2.39e-39 GB ADR83209 "Cdc42 guanine nucleotide exchange factor (GEF) 9 [synthetic construct]" 86.42 516 98.57 100.00 1.10e-40 GB AIC50931 "ARHGEF9, partial [synthetic construct]" 86.42 516 98.57 100.00 1.10e-40 REF NP_001028501 "rho guanine nucleotide exchange factor 9 isoform a [Mus musculus]" 86.42 516 97.14 98.57 1.79e-39 REF NP_001030495 "rho guanine nucleotide exchange factor 9 [Bos taurus]" 86.42 561 97.14 98.57 2.39e-39 REF NP_001125046 "rho guanine nucleotide exchange factor 9 [Pongo abelii]" 86.42 564 97.14 98.57 4.61e-40 REF NP_001277313 "rho guanine nucleotide exchange factor 9 isoform b [Mus musculus]" 66.67 495 98.15 98.15 5.32e-29 REF NP_001277314 "rho guanine nucleotide exchange factor 9 isoform b [Mus musculus]" 66.67 495 98.15 98.15 5.32e-29 SP O43307 "RecName: Full=Rho guanine nucleotide exchange factor 9; AltName: Full=Collybistin; AltName: Full=PEM-2 homolog; AltName: Full=R" 86.42 516 98.57 100.00 1.10e-40 SP Q3UTH8 "RecName: Full=Rho guanine nucleotide exchange factor 9; AltName: Full=Collybistin; AltName: Full=Rac/Cdc42 guanine nucleotide e" 86.42 516 97.14 98.57 1.79e-39 SP Q58DL7 "RecName: Full=Rho guanine nucleotide exchange factor 9; AltName: Full=Collybistin; AltName: Full=Rac/Cdc42 guanine nucleotide e" 86.42 561 97.14 98.57 2.39e-39 SP Q5RDK0 "RecName: Full=Rho guanine nucleotide exchange factor 9; AltName: Full=Collybistin; AltName: Full=Rac/Cdc42 guanine nucleotide e" 86.42 564 97.14 98.57 4.61e-40 TPG DAA12786 "TPA: rho guanine nucleotide exchange factor 9 [Bos taurus]" 86.42 561 97.14 98.57 2.39e-39 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' 'E. coli' Escherichia coli . P050919-06 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.46mM 13C, 15N-labeled {protein;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.46 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_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20030801 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 0.9820 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 refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-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 $VNMR $NMRPipe $NMRVIEW $Kujira $CYANA stop_ loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-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 6 6 SER HA H 4.499 0.030 1 2 6 6 SER HB2 H 3.921 0.030 1 3 6 6 SER HB3 H 3.921 0.030 1 4 6 6 SER C C 175.091 0.300 1 5 6 6 SER CA C 58.662 0.300 1 6 6 6 SER CB C 63.679 0.300 1 7 7 7 GLY H H 8.417 0.030 1 8 7 7 GLY HA2 H 3.980 0.030 1 9 7 7 GLY HA3 H 3.980 0.030 1 10 7 7 GLY C C 173.991 0.300 1 11 7 7 GLY CA C 45.462 0.300 1 12 7 7 GLY N N 110.787 0.300 1 13 8 8 ASP H H 8.189 0.030 1 14 8 8 ASP HA H 4.638 0.030 1 15 8 8 ASP HB2 H 2.626 0.030 2 16 8 8 ASP HB3 H 2.694 0.030 2 17 8 8 ASP C C 176.276 0.300 1 18 8 8 ASP CA C 54.370 0.300 1 19 8 8 ASP CB C 41.252 0.300 1 20 8 8 ASP N N 120.326 0.300 1 21 9 9 SER H H 8.237 0.030 1 22 9 9 SER HA H 4.455 0.030 1 23 9 9 SER HB2 H 3.839 0.030 1 24 9 9 SER HB3 H 3.839 0.030 1 25 9 9 SER C C 174.004 0.300 1 26 9 9 SER CA C 58.303 0.300 1 27 9 9 SER CB C 63.745 0.300 1 28 9 9 SER N N 115.645 0.300 1 29 10 10 ILE H H 8.125 0.030 1 30 10 10 ILE HA H 4.210 0.030 1 31 10 10 ILE HB H 1.774 0.030 1 32 10 10 ILE HD1 H 0.819 0.030 1 33 10 10 ILE HG12 H 1.494 0.030 2 34 10 10 ILE HG13 H 1.113 0.030 2 35 10 10 ILE HG2 H 0.807 0.030 1 36 10 10 ILE C C 175.842 0.300 1 37 10 10 ILE CA C 61.138 0.300 1 38 10 10 ILE CB C 38.901 0.300 1 39 10 10 ILE CD1 C 13.078 0.300 1 40 10 10 ILE CG1 C 27.561 0.300 1 41 10 10 ILE CG2 C 17.650 0.300 1 42 10 10 ILE N N 123.373 0.300 1 43 11 11 VAL H H 8.358 0.030 1 44 11 11 VAL HA H 4.340 0.030 1 45 11 11 VAL HB H 2.108 0.030 1 46 11 11 VAL HG1 H 0.869 0.030 1 47 11 11 VAL HG2 H 0.887 0.030 1 48 11 11 VAL C C 174.652 0.300 1 49 11 11 VAL CA C 61.658 0.300 1 50 11 11 VAL CB C 33.583 0.300 1 51 11 11 VAL CG1 C 21.425 0.300 2 52 11 11 VAL CG2 C 20.437 0.300 2 53 11 11 VAL N N 126.154 0.300 1 54 12 12 SER H H 8.437 0.030 1 55 12 12 SER HA H 5.337 0.030 1 56 12 12 SER HB2 H 3.386 0.030 2 57 12 12 SER HB3 H 3.557 0.030 2 58 12 12 SER C C 172.219 0.300 1 59 12 12 SER CA C 57.603 0.300 1 60 12 12 SER CB C 65.409 0.300 1 61 12 12 SER N N 120.133 0.300 1 62 13 13 ALA H H 9.110 0.030 1 63 13 13 ALA HA H 4.979 0.030 1 64 13 13 ALA HB H 1.152 0.030 1 65 13 13 ALA C C 174.039 0.300 1 66 13 13 ALA CA C 50.132 0.300 1 67 13 13 ALA CB C 23.248 0.300 1 68 13 13 ALA N N 124.331 0.300 1 69 14 14 GLU H H 8.786 0.030 1 70 14 14 GLU HA H 4.907 0.030 1 71 14 14 GLU HB2 H 1.887 0.030 2 72 14 14 GLU HB3 H 1.789 0.030 2 73 14 14 GLU HG2 H 1.985 0.030 1 74 14 14 GLU HG3 H 1.985 0.030 1 75 14 14 GLU C C 176.027 0.300 1 76 14 14 GLU CA C 53.467 0.300 1 77 14 14 GLU CB C 33.014 0.300 1 78 14 14 GLU CG C 36.180 0.300 1 79 14 14 GLU N N 120.997 0.300 1 80 15 15 ALA H H 9.012 0.030 1 81 15 15 ALA HA H 4.334 0.030 1 82 15 15 ALA HB H 1.354 0.030 1 83 15 15 ALA C C 178.810 0.300 1 84 15 15 ALA CA C 52.800 0.300 1 85 15 15 ALA CB C 20.876 0.300 1 86 15 15 ALA N N 128.156 0.300 1 87 16 16 VAL H H 9.414 0.030 1 88 16 16 VAL HA H 3.891 0.030 1 89 16 16 VAL HB H 1.529 0.030 1 90 16 16 VAL HG1 H 0.481 0.030 1 91 16 16 VAL HG2 H 0.231 0.030 1 92 16 16 VAL C C 174.230 0.300 1 93 16 16 VAL CA C 62.748 0.300 1 94 16 16 VAL CB C 32.531 0.300 1 95 16 16 VAL CG1 C 20.031 0.300 2 96 16 16 VAL CG2 C 20.598 0.300 2 97 16 16 VAL N N 124.720 0.300 1 98 17 17 TRP H H 7.353 0.030 1 99 17 17 TRP HA H 4.947 0.030 1 100 17 17 TRP HB2 H 3.070 0.030 2 101 17 17 TRP HB3 H 2.531 0.030 2 102 17 17 TRP HD1 H 6.912 0.030 1 103 17 17 TRP HE1 H 9.935 0.030 1 104 17 17 TRP HE3 H 6.969 0.030 1 105 17 17 TRP HH2 H 7.131 0.030 1 106 17 17 TRP HZ2 H 7.367 0.030 1 107 17 17 TRP HZ3 H 6.996 0.030 1 108 17 17 TRP C C 173.935 0.300 1 109 17 17 TRP CA C 54.632 0.300 1 110 17 17 TRP CB C 33.324 0.300 1 111 17 17 TRP CD1 C 126.573 0.300 1 112 17 17 TRP CE3 C 120.581 0.300 1 113 17 17 TRP CH2 C 124.446 0.300 1 114 17 17 TRP CZ2 C 114.211 0.300 1 115 17 17 TRP CZ3 C 121.882 0.300 1 116 17 17 TRP N N 118.417 0.300 1 117 17 17 TRP NE1 N 128.440 0.300 1 118 18 18 ASP H H 8.340 0.030 1 119 18 18 ASP HA H 4.540 0.030 1 120 18 18 ASP HB2 H 2.636 0.030 1 121 18 18 ASP HB3 H 2.636 0.030 1 122 18 18 ASP C C 175.590 0.300 1 123 18 18 ASP CA C 54.882 0.300 1 124 18 18 ASP CB C 41.249 0.300 1 125 18 18 ASP N N 117.806 0.300 1 126 19 19 HIS H H 8.510 0.030 1 127 19 19 HIS HA H 4.941 0.030 1 128 19 19 HIS HB2 H 2.055 0.030 2 129 19 19 HIS HB3 H 1.599 0.030 2 130 19 19 HIS HD2 H 6.681 0.030 1 131 19 19 HIS HE1 H 7.822 0.030 1 132 19 19 HIS C C 173.303 0.300 1 133 19 19 HIS CA C 54.769 0.300 1 134 19 19 HIS CB C 29.361 0.300 1 135 19 19 HIS CD2 C 125.283 0.300 1 136 19 19 HIS CE1 C 135.881 0.300 1 137 19 19 HIS N N 122.416 0.300 1 138 20 20 VAL H H 8.451 0.030 1 139 20 20 VAL HA H 3.982 0.030 1 140 20 20 VAL HB H 1.986 0.030 1 141 20 20 VAL HG1 H 0.837 0.030 1 142 20 20 VAL HG2 H 0.901 0.030 1 143 20 20 VAL C C 175.104 0.300 1 144 20 20 VAL CA C 61.853 0.300 1 145 20 20 VAL CB C 31.457 0.300 1 146 20 20 VAL CG1 C 20.915 0.300 2 147 20 20 VAL CG2 C 20.632 0.300 2 148 20 20 VAL N N 127.768 0.300 1 149 21 21 THR H H 7.467 0.030 1 150 21 21 THR HA H 4.430 0.030 1 151 21 21 THR HB H 3.802 0.030 1 152 21 21 THR HG2 H 0.653 0.030 1 153 21 21 THR C C 172.143 0.300 1 154 21 21 THR CA C 59.352 0.300 1 155 21 21 THR CB C 68.693 0.300 1 156 21 21 THR CG2 C 19.774 0.300 1 157 21 21 THR N N 119.862 0.300 1 158 22 22 MET H H 8.743 0.030 1 159 22 22 MET HA H 4.710 0.030 1 160 22 22 MET HB2 H 2.246 0.030 2 161 22 22 MET HB3 H 1.872 0.030 2 162 22 22 MET HE H 2.066 0.030 1 163 22 22 MET HG2 H 2.537 0.030 2 164 22 22 MET HG3 H 2.475 0.030 2 165 22 22 MET C C 175.800 0.300 1 166 22 22 MET CA C 54.468 0.300 1 167 22 22 MET CB C 33.222 0.300 1 168 22 22 MET CE C 17.065 0.300 1 169 22 22 MET CG C 32.157 0.300 1 170 22 22 MET N N 124.029 0.300 1 171 23 23 ALA H H 8.274 0.030 1 172 23 23 ALA HA H 4.345 0.030 1 173 23 23 ALA HB H 1.315 0.030 1 174 23 23 ALA C C 178.128 0.300 1 175 23 23 ALA CA C 51.954 0.300 1 176 23 23 ALA CB C 19.723 0.300 1 177 23 23 ALA N N 125.634 0.300 1 178 24 24 ASN H H 8.680 0.030 1 179 24 24 ASN HA H 4.561 0.030 1 180 24 24 ASN HB2 H 2.803 0.030 2 181 24 24 ASN HB3 H 2.889 0.030 2 182 24 24 ASN HD21 H 7.058 0.030 2 183 24 24 ASN HD22 H 7.799 0.030 2 184 24 24 ASN C C 175.904 0.300 1 185 24 24 ASN CA C 55.222 0.300 1 186 24 24 ASN CB C 38.879 0.300 1 187 24 24 ASN N N 120.295 0.300 1 188 24 24 ASN ND2 N 112.960 0.300 1 189 25 25 ARG H H 8.824 0.030 1 190 25 25 ARG HA H 4.351 0.030 1 191 25 25 ARG HB2 H 2.506 0.030 2 192 25 25 ARG HB3 H 2.294 0.030 2 193 25 25 ARG HD2 H 3.356 0.030 1 194 25 25 ARG HD3 H 3.356 0.030 1 195 25 25 ARG HG2 H 1.829 0.030 2 196 25 25 ARG HG3 H 1.791 0.030 2 197 25 25 ARG C C 174.625 0.300 1 198 25 25 ARG CA C 57.241 0.300 1 199 25 25 ARG CB C 28.673 0.300 1 200 25 25 ARG CD C 43.632 0.300 1 201 25 25 ARG CG C 28.068 0.300 1 202 25 25 ARG N N 116.228 0.300 1 203 26 26 GLU H H 7.489 0.030 1 204 26 26 GLU HA H 5.321 0.030 1 205 26 26 GLU HB2 H 2.065 0.030 1 206 26 26 GLU HB3 H 2.065 0.030 1 207 26 26 GLU HG2 H 2.335 0.030 1 208 26 26 GLU HG3 H 2.335 0.030 1 209 26 26 GLU C C 175.394 0.300 1 210 26 26 GLU CA C 55.257 0.300 1 211 26 26 GLU CB C 33.056 0.300 1 212 26 26 GLU CG C 37.183 0.300 1 213 26 26 GLU N N 116.300 0.300 1 214 27 27 LEU H H 8.806 0.030 1 215 27 27 LEU HA H 4.363 0.030 1 216 27 27 LEU HB2 H 1.825 0.030 2 217 27 27 LEU HB3 H 0.767 0.030 2 218 27 27 LEU HD1 H 0.702 0.030 1 219 27 27 LEU HD2 H 0.551 0.030 1 220 27 27 LEU HG H 1.491 0.030 1 221 27 27 LEU C C 174.010 0.300 1 222 27 27 LEU CA C 53.461 0.300 1 223 27 27 LEU CB C 44.635 0.300 1 224 27 27 LEU CD1 C 23.151 0.300 2 225 27 27 LEU CD2 C 25.871 0.300 2 226 27 27 LEU CG C 26.632 0.300 1 227 27 27 LEU N N 124.990 0.300 1 228 28 28 ALA H H 8.597 0.030 1 229 28 28 ALA HA H 4.490 0.030 1 230 28 28 ALA HB H 1.464 0.030 1 231 28 28 ALA C C 176.913 0.300 1 232 28 28 ALA CA C 51.169 0.300 1 233 28 28 ALA CB C 20.196 0.300 1 234 28 28 ALA N N 131.011 0.300 1 235 29 29 PHE H H 7.917 0.030 1 236 29 29 PHE HA H 4.766 0.030 1 237 29 29 PHE HB2 H 3.359 0.030 1 238 29 29 PHE HB3 H 3.359 0.030 1 239 29 29 PHE HD1 H 6.692 0.030 1 240 29 29 PHE HD2 H 6.692 0.030 1 241 29 29 PHE HE1 H 7.169 0.030 1 242 29 29 PHE HE2 H 7.169 0.030 1 243 29 29 PHE HZ H 6.722 0.030 1 244 29 29 PHE C C 174.693 0.300 1 245 29 29 PHE CA C 56.636 0.300 1 246 29 29 PHE CB C 39.687 0.300 1 247 29 29 PHE CD1 C 133.126 0.300 1 248 29 29 PHE CD2 C 133.126 0.300 1 249 29 29 PHE CE1 C 131.351 0.300 1 250 29 29 PHE CE2 C 131.351 0.300 1 251 29 29 PHE CZ C 127.658 0.300 1 252 29 29 PHE N N 112.251 0.300 1 253 30 30 LYS H H 9.472 0.030 1 254 30 30 LYS HA H 4.928 0.030 1 255 30 30 LYS HB2 H 1.754 0.030 1 256 30 30 LYS HB3 H 1.754 0.030 1 257 30 30 LYS HD2 H 1.663 0.030 1 258 30 30 LYS HD3 H 1.663 0.030 1 259 30 30 LYS HE2 H 3.028 0.030 1 260 30 30 LYS HE3 H 3.028 0.030 1 261 30 30 LYS HG2 H 1.402 0.030 2 262 30 30 LYS HG3 H 1.434 0.030 2 263 30 30 LYS C C 175.545 0.300 1 264 30 30 LYS CA C 53.468 0.300 1 265 30 30 LYS CB C 35.263 0.300 1 266 30 30 LYS CD C 28.625 0.300 1 267 30 30 LYS CE C 42.062 0.300 1 268 30 30 LYS CG C 24.291 0.300 1 269 30 30 LYS N N 121.768 0.300 1 270 31 31 ALA H H 9.133 0.030 1 271 31 31 ALA HA H 3.461 0.030 1 272 31 31 ALA HB H 1.158 0.030 1 273 31 31 ALA C C 178.193 0.300 1 274 31 31 ALA CA C 53.835 0.300 1 275 31 31 ALA CB C 17.942 0.300 1 276 31 31 ALA N N 122.942 0.300 1 277 32 32 GLY H H 8.910 0.030 1 278 32 32 GLY HA2 H 3.618 0.030 2 279 32 32 GLY HA3 H 4.455 0.030 2 280 32 32 GLY C C 174.540 0.300 1 281 32 32 GLY CA C 44.717 0.300 1 282 32 32 GLY N N 112.571 0.300 1 283 33 33 ASP H H 8.361 0.030 1 284 33 33 ASP HA H 4.526 0.030 1 285 33 33 ASP HB2 H 2.771 0.030 2 286 33 33 ASP HB3 H 2.369 0.030 2 287 33 33 ASP C C 174.564 0.300 1 288 33 33 ASP CA C 55.606 0.300 1 289 33 33 ASP CB C 41.186 0.300 1 290 33 33 ASP N N 122.530 0.300 1 291 34 34 VAL H H 8.016 0.030 1 292 34 34 VAL HA H 4.499 0.030 1 293 34 34 VAL HB H 1.770 0.030 1 294 34 34 VAL HG1 H 0.792 0.030 1 295 34 34 VAL HG2 H 0.588 0.030 1 296 34 34 VAL C C 175.329 0.300 1 297 34 34 VAL CA C 61.973 0.300 1 298 34 34 VAL CB C 32.401 0.300 1 299 34 34 VAL CG1 C 21.505 0.300 2 300 34 34 VAL CG2 C 21.086 0.300 2 301 34 34 VAL N N 119.892 0.300 1 302 35 35 ILE H H 9.000 0.030 1 303 35 35 ILE HA H 3.913 0.030 1 304 35 35 ILE HB H 1.056 0.030 1 305 35 35 ILE HD1 H -0.620 0.030 1 306 35 35 ILE HG12 H 0.647 0.030 2 307 35 35 ILE HG13 H 0.174 0.030 2 308 35 35 ILE HG2 H 0.329 0.030 1 309 35 35 ILE C C 175.372 0.300 1 310 35 35 ILE CA C 60.079 0.300 1 311 35 35 ILE CB C 42.649 0.300 1 312 35 35 ILE CD1 C 14.386 0.300 1 313 35 35 ILE CG1 C 28.659 0.300 1 314 35 35 ILE CG2 C 18.688 0.300 1 315 35 35 ILE N N 129.170 0.300 1 316 36 36 LYS H H 8.435 0.030 1 317 36 36 LYS HA H 4.570 0.030 1 318 36 36 LYS HB2 H 1.822 0.030 2 319 36 36 LYS HB3 H 1.683 0.030 2 320 36 36 LYS HD2 H 1.623 0.030 2 321 36 36 LYS HD3 H 1.591 0.030 2 322 36 36 LYS HE2 H 2.897 0.030 1 323 36 36 LYS HE3 H 2.897 0.030 1 324 36 36 LYS HG2 H 1.233 0.030 2 325 36 36 LYS HG3 H 1.482 0.030 2 326 36 36 LYS C C 175.436 0.300 1 327 36 36 LYS CA C 55.666 0.300 1 328 36 36 LYS CB C 32.720 0.300 1 329 36 36 LYS CD C 29.429 0.300 1 330 36 36 LYS CE C 42.056 0.300 1 331 36 36 LYS CG C 24.821 0.300 1 332 36 36 LYS N N 126.146 0.300 1 333 37 37 VAL H H 9.029 0.030 1 334 37 37 VAL HA H 3.951 0.030 1 335 37 37 VAL HB H 2.017 0.030 1 336 37 37 VAL HG1 H 1.011 0.030 1 337 37 37 VAL HG2 H 0.587 0.030 1 338 37 37 VAL C C 174.976 0.300 1 339 37 37 VAL CA C 64.211 0.300 1 340 37 37 VAL CB C 31.142 0.300 1 341 37 37 VAL CG1 C 22.377 0.300 2 342 37 37 VAL CG2 C 22.233 0.300 2 343 37 37 VAL N N 127.395 0.300 1 344 38 38 LEU H H 8.814 0.030 1 345 38 38 LEU HA H 4.508 0.030 1 346 38 38 LEU HB2 H 1.655 0.030 2 347 38 38 LEU HB3 H 1.615 0.030 2 348 38 38 LEU HD1 H 0.785 0.030 1 349 38 38 LEU HD2 H 0.819 0.030 1 350 38 38 LEU HG H 1.613 0.030 1 351 38 38 LEU C C 177.465 0.300 1 352 38 38 LEU CA C 55.669 0.300 1 353 38 38 LEU CB C 43.204 0.300 1 354 38 38 LEU CD1 C 25.114 0.300 2 355 38 38 LEU CD2 C 23.019 0.300 2 356 38 38 LEU CG C 27.893 0.300 1 357 38 38 LEU N N 128.794 0.300 1 358 39 39 ASP H H 7.841 0.030 1 359 39 39 ASP HA H 4.675 0.030 1 360 39 39 ASP HB2 H 2.916 0.030 2 361 39 39 ASP HB3 H 2.635 0.030 2 362 39 39 ASP C C 174.856 0.300 1 363 39 39 ASP CA C 54.989 0.300 1 364 39 39 ASP CB C 42.783 0.300 1 365 39 39 ASP N N 116.136 0.300 1 366 40 40 ALA H H 8.880 0.030 1 367 40 40 ALA HA H 3.999 0.030 1 368 40 40 ALA HB H 0.078 0.030 1 369 40 40 ALA C C 176.819 0.300 1 370 40 40 ALA CA C 50.400 0.300 1 371 40 40 ALA CB C 17.092 0.300 1 372 40 40 ALA N N 133.609 0.300 1 373 41 41 SER H H 8.508 0.030 1 374 41 41 SER HA H 4.072 0.030 1 375 41 41 SER HB2 H 3.970 0.030 1 376 41 41 SER HB3 H 3.970 0.030 1 377 41 41 SER C C 175.236 0.300 1 378 41 41 SER CA C 61.650 0.300 1 379 41 41 SER CB C 63.346 0.300 1 380 41 41 SER N N 116.455 0.300 1 381 42 42 ASN H H 8.876 0.030 1 382 42 42 ASN HA H 4.954 0.030 1 383 42 42 ASN HB2 H 3.048 0.030 2 384 42 42 ASN HB3 H 3.591 0.030 2 385 42 42 ASN HD21 H 8.014 0.030 2 386 42 42 ASN HD22 H 7.255 0.030 2 387 42 42 ASN C C 174.661 0.300 1 388 42 42 ASN CA C 52.919 0.300 1 389 42 42 ASN CB C 40.786 0.300 1 390 42 42 ASN N N 123.588 0.300 1 391 42 42 ASN ND2 N 114.843 0.300 1 392 43 43 LYS H H 8.478 0.030 1 393 43 43 LYS HA H 4.271 0.030 1 394 43 43 LYS HB2 H 1.865 0.030 2 395 43 43 LYS HB3 H 1.788 0.030 2 396 43 43 LYS HD2 H 1.724 0.030 1 397 43 43 LYS HD3 H 1.724 0.030 1 398 43 43 LYS HE2 H 3.056 0.030 1 399 43 43 LYS HE3 H 3.056 0.030 1 400 43 43 LYS HG2 H 1.466 0.030 1 401 43 43 LYS HG3 H 1.466 0.030 1 402 43 43 LYS C C 176.461 0.300 1 403 43 43 LYS CA C 58.598 0.300 1 404 43 43 LYS CB C 32.845 0.300 1 405 43 43 LYS CD C 29.114 0.300 1 406 43 43 LYS CE C 42.062 0.300 1 407 43 43 LYS CG C 24.163 0.300 1 408 43 43 LYS N N 120.232 0.300 1 409 44 44 ASP H H 8.175 0.030 1 410 44 44 ASP HA H 4.592 0.030 1 411 44 44 ASP HB2 H 2.586 0.030 2 412 44 44 ASP HB3 H 2.378 0.030 2 413 44 44 ASP C C 176.606 0.300 1 414 44 44 ASP CA C 55.595 0.300 1 415 44 44 ASP CB C 43.488 0.300 1 416 44 44 ASP N N 114.287 0.300 1 417 45 45 TRP H H 8.039 0.030 1 418 45 45 TRP HA H 4.999 0.030 1 419 45 45 TRP HB2 H 3.046 0.030 2 420 45 45 TRP HB3 H 2.696 0.030 2 421 45 45 TRP HD1 H 7.148 0.030 1 422 45 45 TRP HE1 H 10.189 0.030 1 423 45 45 TRP HE3 H 7.328 0.030 1 424 45 45 TRP HH2 H 7.233 0.030 1 425 45 45 TRP HZ2 H 7.312 0.030 1 426 45 45 TRP HZ3 H 6.767 0.030 1 427 45 45 TRP C C 173.830 0.300 1 428 45 45 TRP CA C 56.367 0.300 1 429 45 45 TRP CB C 31.982 0.300 1 430 45 45 TRP CD1 C 127.219 0.300 1 431 45 45 TRP CE3 C 120.028 0.300 1 432 45 45 TRP CH2 C 124.809 0.300 1 433 45 45 TRP CZ2 C 114.759 0.300 1 434 45 45 TRP CZ3 C 120.148 0.300 1 435 45 45 TRP N N 123.492 0.300 1 436 46 46 TRP H H 8.852 0.030 1 437 46 46 TRP HA H 5.475 0.030 1 438 46 46 TRP HB2 H 2.750 0.030 2 439 46 46 TRP HB3 H 2.077 0.030 2 440 46 46 TRP HD1 H 7.416 0.030 1 441 46 46 TRP HE1 H 9.260 0.030 1 442 46 46 TRP HE3 H 7.391 0.030 1 443 46 46 TRP HH2 H 7.144 0.030 1 444 46 46 TRP HZ2 H 7.498 0.030 1 445 46 46 TRP HZ3 H 6.746 0.030 1 446 46 46 TRP C C 173.057 0.300 1 447 46 46 TRP CA C 53.276 0.300 1 448 46 46 TRP CB C 34.008 0.300 1 449 46 46 TRP CD1 C 124.934 0.300 1 450 46 46 TRP CE3 C 120.270 0.300 1 451 46 46 TRP CH2 C 123.769 0.300 1 452 46 46 TRP CZ2 C 114.529 0.300 1 453 46 46 TRP CZ3 C 120.545 0.300 1 454 46 46 TRP N N 125.373 0.300 1 455 46 46 TRP NE1 N 128.765 0.300 1 456 47 47 TRP H H 8.524 0.030 1 457 47 47 TRP HA H 4.963 0.030 1 458 47 47 TRP HB2 H 2.816 0.030 2 459 47 47 TRP HB3 H 1.951 0.030 2 460 47 47 TRP HD1 H 6.622 0.030 1 461 47 47 TRP HE1 H 10.657 0.030 1 462 47 47 TRP HE3 H 7.599 0.030 1 463 47 47 TRP HH2 H 6.989 0.030 1 464 47 47 TRP HZ2 H 7.245 0.030 1 465 47 47 TRP HZ3 H 6.582 0.030 1 466 47 47 TRP C C 177.085 0.300 1 467 47 47 TRP CA C 55.368 0.300 1 468 47 47 TRP CB C 30.971 0.300 1 469 47 47 TRP CD1 C 126.411 0.300 1 470 47 47 TRP CE3 C 120.825 0.300 1 471 47 47 TRP CH2 C 123.634 0.300 1 472 47 47 TRP CZ2 C 114.324 0.300 1 473 47 47 TRP CZ3 C 121.647 0.300 1 474 47 47 TRP N N 121.219 0.300 1 475 47 47 TRP NE1 N 130.122 0.300 1 476 48 48 GLY H H 8.659 0.030 1 477 48 48 GLY HA2 H 4.973 0.030 2 478 48 48 GLY HA3 H 3.792 0.030 2 479 48 48 GLY C C 169.520 0.300 1 480 48 48 GLY CA C 45.553 0.300 1 481 48 48 GLY N N 115.465 0.300 1 482 49 49 GLN H H 8.806 0.030 1 483 49 49 GLN HA H 5.422 0.030 1 484 49 49 GLN HB2 H 1.898 0.030 2 485 49 49 GLN HB3 H 1.838 0.030 2 486 49 49 GLN HE21 H 6.646 0.030 2 487 49 49 GLN HE22 H 7.633 0.030 2 488 49 49 GLN HG2 H 2.267 0.030 2 489 49 49 GLN HG3 H 2.092 0.030 2 490 49 49 GLN C C 175.089 0.300 1 491 49 49 GLN CA C 54.139 0.300 1 492 49 49 GLN CB C 34.488 0.300 1 493 49 49 GLN CG C 33.905 0.300 1 494 49 49 GLN N N 117.856 0.300 1 495 49 49 GLN NE2 N 110.737 0.300 1 496 50 50 ILE H H 8.591 0.030 1 497 50 50 ILE HA H 4.200 0.030 1 498 50 50 ILE HB H 1.691 0.030 1 499 50 50 ILE HD1 H 0.882 0.030 1 500 50 50 ILE HG12 H 1.455 0.030 2 501 50 50 ILE HG13 H 1.095 0.030 2 502 50 50 ILE HG2 H 0.931 0.030 1 503 50 50 ILE C C 175.219 0.300 1 504 50 50 ILE CA C 61.804 0.300 1 505 50 50 ILE CB C 40.656 0.300 1 506 50 50 ILE CD1 C 14.758 0.300 1 507 50 50 ILE CG1 C 28.050 0.300 1 508 50 50 ILE CG2 C 17.085 0.300 1 509 50 50 ILE N N 125.213 0.300 1 510 51 51 ASP H H 9.256 0.030 1 511 51 51 ASP HA H 4.128 0.030 1 512 51 51 ASP HB2 H 2.946 0.030 2 513 51 51 ASP HB3 H 2.856 0.030 2 514 51 51 ASP C C 174.948 0.300 1 515 51 51 ASP CA C 56.881 0.300 1 516 51 51 ASP CB C 39.231 0.300 1 517 51 51 ASP N N 127.992 0.300 1 518 52 52 ASP H H 8.451 0.030 1 519 52 52 ASP HA H 4.730 0.030 1 520 52 52 ASP HB2 H 2.829 0.030 2 521 52 52 ASP HB3 H 2.733 0.030 2 522 52 52 ASP C C 175.783 0.300 1 523 52 52 ASP CA C 54.828 0.300 1 524 52 52 ASP CB C 40.877 0.300 1 525 52 52 ASP N N 120.647 0.300 1 526 53 53 GLU H H 8.326 0.030 1 527 53 53 GLU HA H 4.596 0.030 1 528 53 53 GLU HB2 H 2.026 0.030 1 529 53 53 GLU HB3 H 2.026 0.030 1 530 53 53 GLU HG2 H 2.389 0.030 2 531 53 53 GLU HG3 H 2.288 0.030 2 532 53 53 GLU C C 174.689 0.300 1 533 53 53 GLU CA C 55.594 0.300 1 534 53 53 GLU CB C 31.666 0.300 1 535 53 53 GLU CG C 35.975 0.300 1 536 53 53 GLU N N 121.460 0.300 1 537 54 54 GLU H H 8.233 0.030 1 538 54 54 GLU HA H 5.364 0.030 1 539 54 54 GLU HB2 H 1.720 0.030 2 540 54 54 GLU HB3 H 1.841 0.030 2 541 54 54 GLU HG2 H 2.125 0.030 1 542 54 54 GLU HG3 H 2.125 0.030 1 543 54 54 GLU C C 175.833 0.300 1 544 54 54 GLU CA C 53.689 0.300 1 545 54 54 GLU CB C 33.972 0.300 1 546 54 54 GLU CG C 36.014 0.300 1 547 54 54 GLU N N 118.246 0.300 1 548 55 55 GLY H H 7.596 0.030 1 549 55 55 GLY HA2 H 2.610 0.030 2 550 55 55 GLY HA3 H 3.427 0.030 2 551 55 55 GLY C C 169.544 0.300 1 552 55 55 GLY CA C 45.039 0.300 1 553 55 55 GLY N N 106.843 0.300 1 554 56 56 TRP H H 8.863 0.030 1 555 56 56 TRP HA H 5.875 0.030 1 556 56 56 TRP HB2 H 3.170 0.030 2 557 56 56 TRP HB3 H 3.375 0.030 2 558 56 56 TRP HD1 H 7.602 0.030 1 559 56 56 TRP HE1 H 10.113 0.030 1 560 56 56 TRP HE3 H 5.463 0.030 1 561 56 56 TRP HH2 H 7.251 0.030 1 562 56 56 TRP HZ3 H 7.273 0.030 1 563 56 56 TRP C C 175.069 0.300 1 564 56 56 TRP CA C 56.550 0.300 1 565 56 56 TRP CB C 32.915 0.300 1 566 56 56 TRP CD1 C 128.560 0.300 1 567 56 56 TRP CE3 C 119.858 0.300 1 568 56 56 TRP CH2 C 124.591 0.300 1 569 56 56 TRP CZ3 C 122.378 0.300 1 570 56 56 TRP N N 119.834 0.300 1 571 56 56 TRP NE1 N 129.438 0.300 1 572 57 57 PHE H H 9.567 0.030 1 573 57 57 PHE HA H 5.027 0.030 1 574 57 57 PHE HB2 H 3.420 0.030 2 575 57 57 PHE HB3 H 2.678 0.030 2 576 57 57 PHE HD1 H 7.156 0.030 1 577 57 57 PHE HD2 H 7.156 0.030 1 578 57 57 PHE HE1 H 6.966 0.030 1 579 57 57 PHE HE2 H 6.966 0.030 1 580 57 57 PHE HZ H 7.241 0.030 1 581 57 57 PHE CA C 55.882 0.300 1 582 57 57 PHE CB C 39.581 0.300 1 583 57 57 PHE CD1 C 133.932 0.300 1 584 57 57 PHE CD2 C 133.932 0.300 1 585 57 57 PHE CE1 C 129.948 0.300 1 586 57 57 PHE CE2 C 129.948 0.300 1 587 57 57 PHE CZ C 128.525 0.300 1 588 57 57 PHE N N 116.842 0.300 1 589 58 58 PRO HA H 3.912 0.030 1 590 58 58 PRO HB2 H 1.430 0.030 2 591 58 58 PRO HB3 H 1.343 0.030 2 592 58 58 PRO HD2 H 2.300 0.030 2 593 58 58 PRO HD3 H 2.816 0.030 2 594 58 58 PRO HG2 H 0.801 0.030 1 595 58 58 PRO HG3 H 0.801 0.030 1 596 58 58 PRO C C 177.418 0.300 1 597 58 58 PRO CA C 61.262 0.300 1 598 58 58 PRO CB C 30.677 0.300 1 599 58 58 PRO CD C 50.146 0.300 1 600 58 58 PRO CG C 27.162 0.300 1 601 59 59 ALA H H 7.413 0.030 1 602 59 59 ALA HA H 2.748 0.030 1 603 59 59 ALA HB H -0.235 0.030 1 604 59 59 ALA C C 178.565 0.300 1 605 59 59 ALA CA C 54.762 0.300 1 606 59 59 ALA CB C 16.246 0.300 1 607 59 59 ALA N N 130.123 0.300 1 608 60 60 SER H H 8.094 0.030 1 609 60 60 SER HA H 4.129 0.030 1 610 60 60 SER HB2 H 3.820 0.030 2 611 60 60 SER HB3 H 4.079 0.030 2 612 60 60 SER C C 175.508 0.300 1 613 60 60 SER CA C 59.590 0.300 1 614 60 60 SER CB C 63.152 0.300 1 615 60 60 SER N N 107.958 0.300 1 616 61 61 PHE H H 8.073 0.030 1 617 61 61 PHE HA H 4.753 0.030 1 618 61 61 PHE HB2 H 3.808 0.030 2 619 61 61 PHE HB3 H 3.630 0.030 2 620 61 61 PHE HD1 H 7.326 0.030 1 621 61 61 PHE HD2 H 7.326 0.030 1 622 61 61 PHE HE1 H 7.506 0.030 1 623 61 61 PHE HE2 H 7.506 0.030 1 624 61 61 PHE HZ H 7.372 0.030 1 625 61 61 PHE C C 175.591 0.300 1 626 61 61 PHE CA C 58.123 0.300 1 627 61 61 PHE CB C 38.369 0.300 1 628 61 61 PHE CD1 C 130.203 0.300 1 629 61 61 PHE CD2 C 130.203 0.300 1 630 61 61 PHE CE1 C 131.735 0.300 1 631 61 61 PHE CE2 C 131.735 0.300 1 632 61 61 PHE CZ C 129.915 0.300 1 633 61 61 PHE N N 121.525 0.300 1 634 62 62 VAL H H 7.630 0.030 1 635 62 62 VAL HA H 5.314 0.030 1 636 62 62 VAL HB H 1.816 0.030 1 637 62 62 VAL HG1 H 0.439 0.030 1 638 62 62 VAL HG2 H 0.918 0.030 1 639 62 62 VAL C C 173.719 0.300 1 640 62 62 VAL CA C 58.359 0.300 1 641 62 62 VAL CB C 35.458 0.300 1 642 62 62 VAL CG1 C 21.813 0.300 2 643 62 62 VAL CG2 C 19.521 0.300 2 644 62 62 VAL N N 109.996 0.300 1 645 63 63 ARG H H 8.891 0.030 1 646 63 63 ARG HA H 4.859 0.030 1 647 63 63 ARG HB2 H 1.704 0.030 1 648 63 63 ARG HB3 H 1.704 0.030 1 649 63 63 ARG HD2 H 3.137 0.030 2 650 63 63 ARG HD3 H 3.061 0.030 2 651 63 63 ARG HG2 H 1.536 0.030 1 652 63 63 ARG HG3 H 1.536 0.030 1 653 63 63 ARG C C 175.498 0.300 1 654 63 63 ARG CA C 53.734 0.300 1 655 63 63 ARG CB C 33.133 0.300 1 656 63 63 ARG CD C 43.525 0.300 1 657 63 63 ARG CG C 26.577 0.300 1 658 63 63 ARG N N 119.007 0.300 1 659 64 64 LEU H H 8.914 0.030 1 660 64 64 LEU HA H 4.441 0.030 1 661 64 64 LEU HB2 H 1.778 0.030 2 662 64 64 LEU HB3 H 1.648 0.030 2 663 64 64 LEU HD1 H 1.038 0.030 1 664 64 64 LEU HD2 H 0.952 0.030 1 665 64 64 LEU HG H 1.899 0.030 1 666 64 64 LEU C C 177.118 0.300 1 667 64 64 LEU CA C 55.844 0.300 1 668 64 64 LEU CB C 42.516 0.300 1 669 64 64 LEU CD1 C 25.176 0.300 2 670 64 64 LEU CD2 C 23.870 0.300 2 671 64 64 LEU CG C 27.277 0.300 1 672 64 64 LEU N N 125.244 0.300 1 673 65 65 TRP H H 8.571 0.030 1 674 65 65 TRP HA H 4.769 0.030 1 675 65 65 TRP HB2 H 3.147 0.030 2 676 65 65 TRP HB3 H 3.069 0.030 2 677 65 65 TRP HD1 H 7.089 0.030 1 678 65 65 TRP HE1 H 10.042 0.030 1 679 65 65 TRP HE3 H 7.511 0.030 1 680 65 65 TRP HH2 H 7.187 0.030 1 681 65 65 TRP HZ2 H 7.434 0.030 1 682 65 65 TRP HZ3 H 7.072 0.030 1 683 65 65 TRP C C 175.643 0.300 1 684 65 65 TRP CA C 57.074 0.300 1 685 65 65 TRP CB C 29.708 0.300 1 686 65 65 TRP CD1 C 125.650 0.300 1 687 65 65 TRP CE3 C 120.539 0.300 1 688 65 65 TRP CH2 C 124.531 0.300 1 689 65 65 TRP CZ2 C 114.368 0.300 1 690 65 65 TRP CZ3 C 121.838 0.300 1 691 65 65 TRP N N 124.298 0.300 1 692 65 65 TRP NE1 N 128.651 0.300 1 693 66 66 VAL H H 7.905 0.030 1 694 66 66 VAL HA H 4.105 0.030 1 695 66 66 VAL HB H 1.939 0.030 1 696 66 66 VAL HG1 H 0.857 0.030 1 697 66 66 VAL HG2 H 0.850 0.030 1 698 66 66 VAL C C 174.973 0.300 1 699 66 66 VAL CA C 61.363 0.300 1 700 66 66 VAL CB C 33.556 0.300 1 701 66 66 VAL CG1 C 21.132 0.300 2 702 66 66 VAL CG2 C 20.279 0.300 2 703 66 66 VAL N N 122.731 0.300 1 704 67 67 ASN H H 8.415 0.030 1 705 67 67 ASN HA H 4.514 0.030 1 706 67 67 ASN HB2 H 2.622 0.030 2 707 67 67 ASN HB3 H 2.786 0.030 2 708 67 67 ASN HD21 H 7.620 0.030 2 709 67 67 ASN HD22 H 6.977 0.030 2 710 67 67 ASN C C 175.135 0.300 1 711 67 67 ASN CA C 53.109 0.300 1 712 67 67 ASN CB C 38.875 0.300 1 713 67 67 ASN N N 123.005 0.300 1 714 67 67 ASN ND2 N 113.114 0.300 1 715 68 68 GLN H H 8.481 0.030 1 716 68 68 GLN HA H 4.281 0.030 1 717 68 68 GLN HB2 H 2.101 0.030 2 718 68 68 GLN HB3 H 1.943 0.030 2 719 68 68 GLN HE21 H 6.803 0.030 2 720 68 68 GLN HE22 H 7.548 0.030 2 721 68 68 GLN HG2 H 2.302 0.030 1 722 68 68 GLN HG3 H 2.302 0.030 1 723 68 68 GLN C C 175.934 0.300 1 724 68 68 GLN CA C 56.048 0.300 1 725 68 68 GLN CB C 29.438 0.300 1 726 68 68 GLN CG C 33.734 0.300 1 727 68 68 GLN N N 122.343 0.300 1 728 68 68 GLN NE2 N 112.545 0.300 1 729 69 69 GLU H H 8.466 0.030 1 730 69 69 GLU HA H 4.264 0.030 1 731 69 69 GLU HB2 H 2.048 0.030 2 732 69 69 GLU HB3 H 1.907 0.030 2 733 69 69 GLU HG2 H 2.261 0.030 1 734 69 69 GLU HG3 H 2.261 0.030 1 735 69 69 GLU C C 176.189 0.300 1 736 69 69 GLU CA C 56.637 0.300 1 737 69 69 GLU CB C 30.265 0.300 1 738 69 69 GLU CG C 36.255 0.300 1 739 69 69 GLU N N 121.768 0.300 1 740 70 70 ASP H H 8.275 0.030 1 741 70 70 ASP HA H 4.574 0.030 1 742 70 70 ASP HB2 H 2.681 0.030 2 743 70 70 ASP HB3 H 2.569 0.030 2 744 70 70 ASP C C 176.131 0.300 1 745 70 70 ASP CA C 54.458 0.300 1 746 70 70 ASP CB C 41.273 0.300 1 747 70 70 ASP N N 121.004 0.300 1 748 71 71 GLU H H 8.271 0.030 1 749 71 71 GLU HA H 4.290 0.030 1 750 71 71 GLU HB2 H 2.025 0.030 2 751 71 71 GLU HB3 H 1.915 0.030 2 752 71 71 GLU HG2 H 2.263 0.030 2 753 71 71 GLU HG3 H 2.206 0.030 2 754 71 71 GLU C C 176.316 0.300 1 755 71 71 GLU CA C 56.400 0.300 1 756 71 71 GLU CB C 30.349 0.300 1 757 71 71 GLU CG C 36.237 0.300 1 758 71 71 GLU N N 121.374 0.300 1 759 72 72 VAL H H 8.192 0.030 1 760 72 72 VAL HA H 4.106 0.030 1 761 72 72 VAL HB H 2.052 0.030 1 762 72 72 VAL HG1 H 0.908 0.030 1 763 72 72 VAL HG2 H 0.920 0.030 1 764 72 72 VAL C C 176.082 0.300 1 765 72 72 VAL CA C 62.107 0.300 1 766 72 72 VAL CB C 32.929 0.300 1 767 72 72 VAL CG1 C 21.155 0.300 2 768 72 72 VAL CG2 C 20.516 0.300 2 769 72 72 VAL N N 121.688 0.300 1 770 73 73 GLU H H 8.511 0.030 1 771 73 73 GLU HA H 4.297 0.030 1 772 73 73 GLU HB2 H 2.020 0.030 2 773 73 73 GLU HB3 H 1.927 0.030 2 774 73 73 GLU HG2 H 2.269 0.030 1 775 73 73 GLU HG3 H 2.269 0.030 1 776 73 73 GLU C C 176.480 0.300 1 777 73 73 GLU CA C 56.324 0.300 1 778 73 73 GLU CB C 30.383 0.300 1 779 73 73 GLU CG C 36.232 0.300 1 780 73 73 GLU N N 125.491 0.300 1 781 74 74 GLU H H 8.598 0.030 1 782 74 74 GLU HA H 4.256 0.030 1 783 74 74 GLU HB2 H 2.039 0.030 2 784 74 74 GLU HB3 H 1.971 0.030 2 785 74 74 GLU HG2 H 2.262 0.030 1 786 74 74 GLU HG3 H 2.262 0.030 1 787 74 74 GLU C C 177.148 0.300 1 788 74 74 GLU CA C 56.972 0.300 1 789 74 74 GLU CB C 30.271 0.300 1 790 74 74 GLU CG C 36.259 0.300 1 791 74 74 GLU N N 123.707 0.300 1 792 75 75 GLY H H 8.551 0.030 1 793 75 75 GLY HA2 H 4.008 0.030 1 794 75 75 GLY HA3 H 4.008 0.030 1 795 75 75 GLY C C 174.313 0.300 1 796 75 75 GLY CA C 45.344 0.300 1 797 75 75 GLY N N 110.716 0.300 1 798 76 76 SER H H 8.251 0.030 1 799 76 76 SER HA H 4.532 0.030 1 800 76 76 SER HB2 H 3.903 0.030 1 801 76 76 SER HB3 H 3.903 0.030 1 802 76 76 SER C C 174.717 0.300 1 803 76 76 SER CA C 58.363 0.300 1 804 76 76 SER CB C 63.879 0.300 1 805 76 76 SER N N 115.523 0.300 1 806 77 77 GLY H H 8.336 0.030 1 807 77 77 GLY HA2 H 4.149 0.030 2 808 77 77 GLY HA3 H 4.095 0.030 2 809 77 77 GLY C C 171.871 0.300 1 810 77 77 GLY CA C 44.624 0.300 1 811 77 77 GLY N N 110.794 0.300 1 812 78 78 PRO HA H 4.481 0.030 1 813 78 78 PRO HB2 H 1.969 0.030 2 814 78 78 PRO HB3 H 2.293 0.030 2 815 78 78 PRO HD2 H 3.625 0.030 1 816 78 78 PRO HD3 H 3.625 0.030 1 817 78 78 PRO HG2 H 2.030 0.030 1 818 78 78 PRO HG3 H 2.030 0.030 1 819 78 78 PRO C C 177.431 0.300 1 820 78 78 PRO CA C 63.181 0.300 1 821 78 78 PRO CB C 32.143 0.300 1 822 78 78 PRO CD C 49.764 0.300 1 823 78 78 PRO CG C 27.166 0.300 1 824 79 79 SER H H 8.536 0.030 1 825 79 79 SER HA H 4.518 0.030 1 826 79 79 SER HB2 H 3.923 0.030 1 827 79 79 SER HB3 H 3.923 0.030 1 828 79 79 SER C C 174.744 0.300 1 829 79 79 SER CA C 58.393 0.300 1 830 79 79 SER CB C 63.679 0.300 1 831 79 79 SER N N 116.505 0.300 1 832 80 80 SER H H 8.352 0.030 1 833 80 80 SER HA H 4.503 0.030 1 834 80 80 SER HB2 H 3.905 0.030 1 835 80 80 SER HB3 H 3.905 0.030 1 836 80 80 SER C C 173.965 0.300 1 837 80 80 SER CA C 58.393 0.300 1 838 80 80 SER CB C 63.945 0.300 1 839 80 80 SER N N 117.971 0.300 1 840 81 81 GLY H H 8.053 0.030 1 841 81 81 GLY HA2 H 3.796 0.030 2 842 81 81 GLY HA3 H 3.752 0.030 2 843 81 81 GLY C C 179.027 0.300 1 844 81 81 GLY CA C 46.177 0.300 1 845 81 81 GLY N N 116.894 0.300 1 stop_ save_