data_15525 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Resonance assignments for the human RLIP76 Ral binding domain and RalB in complex ; _BMRB_accession_number 15525 _BMRB_flat_file_name bmr15525.str _Entry_type original _Submission_date 2007-10-15 _Accession_date 2007-10-15 _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 Fenwick Robert B. . 2 Prasannan Sunil . . 3 Campbell Louise J. . 4 Evetts Katrina A. . 5 Nietlispach Daniel . . 6 Owen Darerca . . 7 Mott Helen R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1429 "13C chemical shifts" 1007 "15N chemical shifts" 250 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-12 update BMRB 'added PubMed ID' 2008-12-03 update BMRB 'complete entry citation' 2008-10-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15524 'Ral binding domain of RLIP76' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Resonance assignments for the RLIP76 Ral binding domain in its free form and in complex with the small G protein RalB' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636902 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fenwick 'R Bryn' . . 2 Prasannan Sunil . . 3 Campbell Louise J. . 4 Evetts Katrina A. . 5 Nietlispach Daniel . . 6 Owen Darerca . . 7 Mott Helen R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 191 _Page_last 194 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RLIP76 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RLIP76 $RLIP76 RalB $RalB GMPPNP $GNP 'Magnesium ion' $MG 'BOUND WATER, 1' $HOH 'BOUND WATER, 2' $HOH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Ral binding domain of RLIP76 and RalB in complex' save_ ######################## # Monomeric polymers # ######################## save_RLIP76 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RLIP76 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; GSETQAGIKEEIRRQEFLLN SLHRDLQGGIKDLSKEERLW EVQRILTALKRKLREA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 391 GLY 2 392 SER 3 393 GLU 4 394 THR 5 395 GLN 6 396 ALA 7 397 GLY 8 398 ILE 9 399 LYS 10 400 GLU 11 401 GLU 12 402 ILE 13 403 ARG 14 404 ARG 15 405 GLN 16 406 GLU 17 407 PHE 18 408 LEU 19 409 LEU 20 410 ASN 21 411 SER 22 412 LEU 23 413 HIS 24 414 ARG 25 415 ASP 26 416 LEU 27 417 GLN 28 418 GLY 29 419 GLY 30 420 ILE 31 421 LYS 32 422 ASP 33 423 LEU 34 424 SER 35 425 LYS 36 426 GLU 37 427 GLU 38 428 ARG 39 429 LEU 40 430 TRP 41 431 GLU 42 432 VAL 43 433 GLN 44 434 ARG 45 435 ILE 46 436 LEU 47 437 THR 48 438 ALA 49 439 LEU 50 440 LYS 51 441 ARG 52 442 LYS 53 443 LEU 54 444 ARG 55 445 GLU 56 446 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 15524 RLIP76 100.00 56 100.00 100.00 4.75e-29 PDB 2KWH "Ral Binding Domain Of Rlip76 (Ralbp1)" 100.00 56 100.00 100.00 4.75e-29 PDB 2KWI "Ralb-Rlip76 (Ralbp1) Complex" 100.00 56 100.00 100.00 4.75e-29 GB AAI45321 "Ralbp1 protein [Mus musculus]" 75.00 594 97.62 97.62 2.57e-17 REF XP_004656898 "PREDICTED: ralA-binding protein 1 isoform X2 [Jaculus jaculus]" 75.00 601 97.62 97.62 2.69e-17 stop_ save_ save_RalB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RalB _Molecular_mass . _Mol_thiol_state 'not present' _Details 'C-terminus of the protein has been removed' _Residue_count 188 _Mol_residue_sequence ; GSHMAANKSKGQSSLALHKV IMVGSGGVGKSALTLQFMYD EFVEDYEPTKADSYRKKVVL DGEEVQIDILDTAGLEDYAA IRDNYFRSGEGFLLVFSITE HESFTATAEFREQILRVKAE EDKIPLLVVGNKSDLEERRQ VPVEEARSKAEEWGVQYVET SAKTRANVDKVFFDLMREIR TKKMSENK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 ALA 6 3 ALA 7 4 ASN 8 5 LYS 9 6 SER 10 7 LYS 11 8 GLY 12 9 GLN 13 10 SER 14 11 SER 15 12 LEU 16 13 ALA 17 14 LEU 18 15 HIS 19 16 LYS 20 17 VAL 21 18 ILE 22 19 MET 23 20 VAL 24 21 GLY 25 22 SER 26 23 GLY 27 24 GLY 28 25 VAL 29 26 GLY 30 27 LYS 31 28 SER 32 29 ALA 33 30 LEU 34 31 THR 35 32 LEU 36 33 GLN 37 34 PHE 38 35 MET 39 36 TYR 40 37 ASP 41 38 GLU 42 39 PHE 43 40 VAL 44 41 GLU 45 42 ASP 46 43 TYR 47 44 GLU 48 45 PRO 49 46 THR 50 47 LYS 51 48 ALA 52 49 ASP 53 50 SER 54 51 TYR 55 52 ARG 56 53 LYS 57 54 LYS 58 55 VAL 59 56 VAL 60 57 LEU 61 58 ASP 62 59 GLY 63 60 GLU 64 61 GLU 65 62 VAL 66 63 GLN 67 64 ILE 68 65 ASP 69 66 ILE 70 67 LEU 71 68 ASP 72 69 THR 73 70 ALA 74 71 GLY 75 72 LEU 76 73 GLU 77 74 ASP 78 75 TYR 79 76 ALA 80 77 ALA 81 78 ILE 82 79 ARG 83 80 ASP 84 81 ASN 85 82 TYR 86 83 PHE 87 84 ARG 88 85 SER 89 86 GLY 90 87 GLU 91 88 GLY 92 89 PHE 93 90 LEU 94 91 LEU 95 92 VAL 96 93 PHE 97 94 SER 98 95 ILE 99 96 THR 100 97 GLU 101 98 HIS 102 99 GLU 103 100 SER 104 101 PHE 105 102 THR 106 103 ALA 107 104 THR 108 105 ALA 109 106 GLU 110 107 PHE 111 108 ARG 112 109 GLU 113 110 GLN 114 111 ILE 115 112 LEU 116 113 ARG 117 114 VAL 118 115 LYS 119 116 ALA 120 117 GLU 121 118 GLU 122 119 ASP 123 120 LYS 124 121 ILE 125 122 PRO 126 123 LEU 127 124 LEU 128 125 VAL 129 126 VAL 130 127 GLY 131 128 ASN 132 129 LYS 133 130 SER 134 131 ASP 135 132 LEU 136 133 GLU 137 134 GLU 138 135 ARG 139 136 ARG 140 137 GLN 141 138 VAL 142 139 PRO 143 140 VAL 144 141 GLU 145 142 GLU 146 143 ALA 147 144 ARG 148 145 SER 149 146 LYS 150 147 ALA 151 148 GLU 152 149 GLU 153 150 TRP 154 151 GLY 155 152 VAL 156 153 GLN 157 154 TYR 158 155 VAL 159 156 GLU 160 157 THR 161 158 SER 162 159 ALA 163 160 LYS 164 161 THR 165 162 ARG 166 163 ALA 167 164 ASN 168 165 VAL 169 166 ASP 170 167 LYS 171 168 VAL 172 169 PHE 173 170 PHE 174 171 ASP 175 172 LEU 176 173 MET 177 174 ARG 178 175 GLU 179 176 ILE 180 177 ARG 181 178 THR 182 179 LYS 183 180 LYS 184 181 MET 185 182 SER 186 183 GLU 187 184 ASN 188 185 LYS 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 15230 RalB 98.94 186 100.00 100.00 1.32e-131 BMRB 15803 RalB 100.00 188 100.00 100.00 3.34e-133 PDB 2KE5 "Solution Structure And Dynamics Of The Small Gtpase Ralb In Its Active Conformation: Significance For Effector Protein Binding" 92.55 174 100.00 100.00 9.20e-122 PDB 2KWI "Ralb-Rlip76 (Ralbp1) Complex" 94.68 178 100.00 100.00 7.77e-125 DBJ BAE02438 "unnamed protein product [Macaca fascicularis]" 98.40 206 99.46 99.46 2.63e-129 DBJ BAG35360 "unnamed protein product [Homo sapiens]" 98.40 206 99.46 99.46 1.87e-129 DBJ BAG64302 "unnamed protein product [Homo sapiens]" 99.47 228 98.93 98.93 3.27e-130 DBJ BAJ20798 "v-ral simian leukemia viral oncogene homolog B [synthetic construct]" 98.40 206 99.46 99.46 1.87e-129 EMBL CAA33119 "unnamed protein product [Homo sapiens]" 98.40 206 99.46 99.46 1.87e-129 EMBL CAH93398 "hypothetical protein [Pongo abelii]" 98.40 206 99.46 99.46 1.87e-129 GB AAA60250 "GTP-binding protein (RALB) [Homo sapiens]" 98.40 206 99.46 99.46 1.87e-129 GB AAH18163 "V-ral simian leukemia viral oncogene homolog B (ras related; GTP binding protein) [Homo sapiens]" 98.40 206 99.46 99.46 1.87e-129 GB AAI46174 "RALB protein [Bos taurus]" 98.40 206 97.84 98.38 1.41e-126 GB AAM12625 "Ras family small GTP binding protein RALB [Homo sapiens]" 98.40 206 99.46 99.46 1.87e-129 GB AAP35599 "v-ral simian leukemia viral oncogene homolog B (ras related; GTP binding protein) [Homo sapiens]" 98.40 206 99.46 99.46 1.87e-129 REF NP_001091454 "ras-related protein Ral-B [Bos taurus]" 98.40 206 97.84 98.38 1.41e-126 REF NP_001126995 "ras-related protein Ral-B precursor [Pongo abelii]" 98.40 206 99.46 99.46 1.87e-129 REF NP_001244728 "ras-related protein Ral-B [Macaca mulatta]" 98.40 206 99.46 99.46 2.63e-129 REF NP_002872 "ras-related protein Ral-B [Homo sapiens]" 98.40 206 99.46 99.46 1.87e-129 REF XP_001492315 "PREDICTED: ras-related protein Ral-B [Equus caballus]" 98.40 206 97.30 97.84 4.43e-127 SP P11234 "RecName: Full=Ras-related protein Ral-B; Flags: Precursor [Homo sapiens]" 98.40 206 99.46 99.46 1.87e-129 SP Q4R379 "RecName: Full=Ras-related protein Ral-B; Flags: Precursor [Macaca fascicularis]" 98.40 206 99.46 99.46 2.63e-129 SP Q5R4B8 "RecName: Full=Ras-related protein Ral-B; Flags: Precursor [Pongo abelii]" 98.40 206 99.46 99.46 1.87e-129 TPG DAA32595 "TPA: v-ral simian leukemia viral oncogene homolog B [Bos taurus]" 98.40 206 97.84 98.38 1.41e-126 stop_ save_ ############# # Ligands # ############# save_GNP _Saveframe_category ligand _Mol_type non-polymer _Name_common "GNP (PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER)" _BMRB_code . _PDB_code GNP _Molecular_mass 522.196 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 14:42:32 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? N3B N3B N . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HNB3 HNB3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5'2 H5'2 H . 0 . ? H5'1 H5'1 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG N3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? SING N3B PB ? ? SING N3B HNB3 ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'2 ? ? SING C5' H5'1 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_MG _Saveframe_category ligand _Mol_type non-polymer _Name_common "MG (MAGNESIUM ION)" _BMRB_code . _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 14:44:35 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_HOH _Saveframe_category ligand _Mol_type non-polymer _Name_common "HOH (WATER)" _BMRB_code . _PDB_code HOH _Molecular_mass 18.015 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 14:51:16 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O O O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O H1 ? ? SING O H2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RLIP76 Human 9606 Eukaryota Metazoa Homo sapiens $RalB 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 $RLIP76 'recombinant technology' . Escherichia coli . pGEX-2T $RalB 'recombinant technology' . Escherichia coli . pET-16b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_RLIP76 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RLIP76 0.6 mM '[U-98% 15N]' D2O 10 % '[U-100% 2H]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' $RalB 0.66 mM 'natural abundance' 'magnesium chloride' 1 mM 'natural abundance' stop_ save_ save_13C_15N_RLIP76 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RLIP76 0.6 mM '[U-98% 13C; U-98% 15N]' D2O 10 % '[U-100% 2H]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' $RalB 0.66 mM 'natural abundance' 'magnesium chloride' 1 mM 'natural abundance' stop_ save_ save_15N_RalB _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RalB 0.6 mM '[U-98% 15N]' D2O 10 % '[U-100% 2H]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' $RLIP76 0.66 mM 'natural abundance' 'magnesium chloride' 1 mM 'natural abundance' stop_ save_ save_13C_15N_RalB _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RalB 0.6 mM '[U-98% 13C; U-98% 15N]' D2O 10 % '[U-100% 2H]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' $RLIP76 0.66 mM 'natural abundance' 'magnesium chloride' 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version . loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address 'Vranken, Boucher, Stevens, Fogh, Pajon, Llinas, Ulrich, Markley, Ionides and Laue' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_DRX502 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_DRX501 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_DRX600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_DRX800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C_15N_RLIP76 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C_15N_RLIP76 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C_15N_RLIP76 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C_15N_RLIP76 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C_15N_RLIP76 save_ save_3D_(H)C(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH' _Sample_label $13C_15N_RLIP76 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $13C_15N_RLIP76 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C_15N_RLIP76 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_RLIP76 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C_15N_RLIP76 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C_15N_RLIP76 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C_15N_RalB save_ save_3D_HNCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C_15N_RalB save_ save_3D_HNCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C_15N_RalB save_ save_3D_HN(CO)CA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C_15N_RalB save_ save_3D_HNCACB_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C_15N_RalB save_ save_3D_(H)C(CCO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH' _Sample_label $13C_15N_RalB save_ save_3D_CBCA(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C_15N_RalB save_ save_3D_HCCH-TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C_15N_RalB save_ save_3D_1H-15N_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_RalB save_ save_3D_1H-13C_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C_15N_RalB save_ save_2D_1H-13C_HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C_15N_RalB save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HNCACB' '3D (H)C(CCO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $13C_15N_RLIP76 $15N_RLIP76 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RLIP76 _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 1 391 1 GLY HA2 H 3.786 0.000 2 2 391 1 GLY HA3 H 3.746 0.000 2 3 391 1 GLY CA C 43.922 0.006 1 4 392 2 SER HA H 4.352 0.002 1 5 392 2 SER HB2 H 3.766 0.004 2 6 392 2 SER HB3 H 3.841 0.005 2 7 392 2 SER CA C 58.866 0.041 1 8 392 2 SER CB C 63.656 0.016 1 9 393 3 GLU HA H 4.289 0.002 1 10 393 3 GLU HB2 H 1.903 0.001 2 11 393 3 GLU HB3 H 2.017 0.000 2 12 393 3 GLU HG2 H 2.182 0.007 2 13 393 3 GLU HG3 H 2.225 0.012 2 14 393 3 GLU CA C 57.502 0.007 1 15 393 3 GLU CB C 29.642 0.021 1 16 393 3 GLU CG C 36.205 0.007 1 17 394 4 THR HA H 4.263 0.006 1 18 394 4 THR HB H 4.288 0.002 1 19 394 4 THR HG1 H 4.675 0.002 1 20 394 4 THR HG2 H 1.172 0.002 1 21 394 4 THR CA C 62.333 0.076 1 22 394 4 THR CB C 70.109 0.061 1 23 394 4 THR CG2 C 21.885 0.014 1 24 395 5 GLN HA H 3.885 0.005 1 25 395 5 GLN HB2 H 1.989 0.012 2 26 395 5 GLN HB3 H 1.998 0.009 2 27 395 5 GLN HE21 H 6.815 0.001 1 28 395 5 GLN HE22 H 7.560 0.001 1 29 395 5 GLN HG2 H 2.226 0.007 2 30 395 5 GLN HG3 H 2.378 0.004 2 31 395 5 GLN C C 177.215 0.000 1 32 395 5 GLN CA C 58.888 0.101 1 33 395 5 GLN CG C 34.292 0.026 1 34 395 5 GLN NE2 N 112.079 0.012 1 35 396 6 ALA H H 8.175 0.001 1 36 396 6 ALA HA H 3.967 0.005 1 37 396 6 ALA HB H 1.350 0.003 1 38 396 6 ALA C C 180.470 0.000 1 39 396 6 ALA CA C 55.045 0.055 1 40 396 6 ALA CB C 18.314 0.033 1 41 396 6 ALA N N 120.917 0.010 1 42 397 7 GLY H H 8.175 0.002 1 43 397 7 GLY HA2 H 3.800 0.005 2 44 397 7 GLY HA3 H 3.916 0.004 2 45 397 7 GLY C C 177.044 0.000 1 46 397 7 GLY CA C 46.682 0.052 1 47 397 7 GLY N N 106.847 0.011 1 48 398 8 ILE H H 7.956 0.003 1 49 398 8 ILE HA H 3.746 0.005 1 50 398 8 ILE HB H 1.765 0.006 1 51 398 8 ILE HD1 H 0.673 0.003 1 52 398 8 ILE HG12 H 1.668 0.004 2 53 398 8 ILE HG13 H 0.934 0.004 2 54 398 8 ILE HG2 H 0.834 0.005 1 55 398 8 ILE C C 178.074 0.000 1 56 398 8 ILE CA C 65.014 0.046 1 57 398 8 ILE CB C 37.914 0.062 1 58 398 8 ILE CD1 C 13.794 0.055 1 59 398 8 ILE CG1 C 28.909 0.070 1 60 398 8 ILE CG2 C 18.762 0.056 1 61 398 8 ILE N N 123.474 0.009 1 62 399 9 LYS H H 8.207 0.002 1 63 399 9 LYS HA H 3.792 0.007 1 64 399 9 LYS HB2 H 1.784 0.007 2 65 399 9 LYS HB3 H 1.783 0.007 2 66 399 9 LYS HD2 H 1.584 0.006 2 67 399 9 LYS HD3 H 1.584 0.006 2 68 399 9 LYS HE2 H 2.826 0.004 1 69 399 9 LYS HE3 H 2.826 0.004 1 70 399 9 LYS HG2 H 1.581 0.002 2 71 399 9 LYS HG3 H 1.309 0.003 2 72 399 9 LYS C C 179.618 0.000 1 73 399 9 LYS CA C 60.579 0.110 1 74 399 9 LYS CB C 32.059 0.035 1 75 399 9 LYS CD C 29.443 0.026 1 76 399 9 LYS CE C 42.027 0.000 1 77 399 9 LYS CG C 26.922 0.057 1 78 399 9 LYS N N 118.485 0.011 1 79 400 10 GLU H H 7.879 0.001 1 80 400 10 GLU HA H 4.068 0.007 1 81 400 10 GLU HB2 H 2.079 0.007 2 82 400 10 GLU HB3 H 1.989 0.016 2 83 400 10 GLU HG2 H 2.258 0.003 1 84 400 10 GLU HG3 H 2.258 0.003 1 85 400 10 GLU C C 178.457 0.000 1 86 400 10 GLU CA C 59.039 0.030 1 87 400 10 GLU CB C 29.145 0.039 1 88 400 10 GLU CG C 36.054 0.046 1 89 400 10 GLU N N 119.507 0.005 1 90 401 11 GLU H H 7.761 0.002 1 91 401 11 GLU HA H 4.072 0.005 1 92 401 11 GLU HB2 H 2.080 0.007 1 93 401 11 GLU HB3 H 2.080 0.007 1 94 401 11 GLU HG2 H 2.257 0.010 1 95 401 11 GLU HG3 H 2.257 0.010 1 96 401 11 GLU C C 179.241 0.000 1 97 401 11 GLU CA C 59.054 0.043 1 98 401 11 GLU CB C 29.144 0.032 1 99 401 11 GLU CG C 36.045 0.092 1 100 401 11 GLU N N 121.720 0.004 1 101 402 12 ILE H H 8.645 0.001 1 102 402 12 ILE HA H 3.346 0.007 1 103 402 12 ILE HB H 1.843 0.004 1 104 402 12 ILE HD1 H 0.681 0.004 1 105 402 12 ILE HG12 H 0.676 0.005 2 106 402 12 ILE HG13 H 1.840 0.009 2 107 402 12 ILE HG2 H 0.737 0.004 1 108 402 12 ILE C C 177.249 0.000 1 109 402 12 ILE CA C 66.377 0.084 1 110 402 12 ILE CB C 38.017 0.065 1 111 402 12 ILE CD1 C 14.909 0.029 1 112 402 12 ILE CG1 C 32.186 0.029 1 113 402 12 ILE CG2 C 16.490 0.032 1 114 402 12 ILE N N 120.587 0.008 1 115 403 13 ARG H H 7.562 0.002 1 116 403 13 ARG HA H 4.005 0.009 1 117 403 13 ARG HB2 H 1.848 0.002 1 118 403 13 ARG HB3 H 1.848 0.002 1 119 403 13 ARG HD2 H 3.135 0.001 1 120 403 13 ARG HD3 H 3.135 0.001 1 121 403 13 ARG HG2 H 1.493 0.001 2 122 403 13 ARG HG3 H 1.689 0.001 2 123 403 13 ARG CA C 59.724 0.046 1 124 403 13 ARG CB C 30.089 0.000 1 125 403 13 ARG CD C 43.331 0.000 1 126 403 13 ARG CG C 27.379 0.014 1 127 403 13 ARG N N 118.330 0.011 1 128 404 14 ARG H H 7.802 0.002 1 129 404 14 ARG HA H 3.994 0.004 1 130 404 14 ARG HB2 H 1.854 0.007 2 131 404 14 ARG HB3 H 1.945 0.004 2 132 404 14 ARG HD2 H 3.136 0.003 1 133 404 14 ARG HD3 H 3.136 0.003 1 134 404 14 ARG HG2 H 1.470 0.004 2 135 404 14 ARG HG3 H 1.740 0.002 2 136 404 14 ARG C C 179.882 0.000 1 137 404 14 ARG CA C 59.847 0.092 1 138 404 14 ARG CB C 30.615 0.021 1 139 404 14 ARG CD C 43.406 0.003 1 140 404 14 ARG CG C 28.309 0.050 1 141 404 14 ARG N N 118.736 0.012 1 142 405 15 GLN H H 8.437 0.002 1 143 405 15 GLN HA H 4.138 0.008 1 144 405 15 GLN HB2 H 1.933 0.007 2 145 405 15 GLN HB3 H 2.136 0.008 2 146 405 15 GLN HE21 H 6.079 0.001 1 147 405 15 GLN HE22 H 7.208 0.002 1 148 405 15 GLN HG2 H 2.622 0.023 2 149 405 15 GLN HG3 H 2.051 0.004 2 150 405 15 GLN C C 178.482 0.000 1 151 405 15 GLN CA C 57.908 0.041 1 152 405 15 GLN CB C 27.235 0.031 1 153 405 15 GLN CG C 32.809 0.065 1 154 405 15 GLN N N 118.555 0.017 1 155 405 15 GLN NE2 N 108.139 0.017 1 156 406 16 GLU H H 8.920 0.003 1 157 406 16 GLU HA H 3.816 0.004 1 158 406 16 GLU HB2 H 2.156 0.007 2 159 406 16 GLU HB3 H 1.838 0.002 2 160 406 16 GLU HG2 H 2.487 0.003 2 161 406 16 GLU HG3 H 2.077 0.009 2 162 406 16 GLU C C 179.296 0.000 1 163 406 16 GLU CA C 60.065 0.047 1 164 406 16 GLU CB C 29.552 0.049 1 165 406 16 GLU CG C 37.916 0.030 1 166 406 16 GLU N N 119.415 0.007 1 167 407 17 PHE H H 7.829 0.002 1 168 407 17 PHE HA H 4.218 0.006 1 169 407 17 PHE HB2 H 3.194 0.007 1 170 407 17 PHE HB3 H 3.194 0.007 1 171 407 17 PHE HD1 H 7.208 0.004 3 172 407 17 PHE HD2 H 7.208 0.004 3 173 407 17 PHE HE1 H 7.257 0.006 3 174 407 17 PHE HE2 H 7.257 0.006 3 175 407 17 PHE HZ H 7.208 0.002 1 176 407 17 PHE C C 179.003 0.000 1 177 407 17 PHE CA C 61.383 0.022 1 178 407 17 PHE CB C 38.570 0.043 1 179 407 17 PHE CD1 C 131.689 0.051 3 180 407 17 PHE CD2 C 131.689 0.051 3 181 407 17 PHE CE1 C 131.600 0.043 3 182 407 17 PHE CE2 C 131.600 0.043 3 183 407 17 PHE CZ C 130.007 0.026 1 184 407 17 PHE N N 119.598 0.011 1 185 408 18 LEU H H 7.664 0.002 1 186 408 18 LEU HA H 3.985 0.005 1 187 408 18 LEU HB2 H 1.658 0.015 2 188 408 18 LEU HB3 H 1.828 0.003 2 189 408 18 LEU HD1 H 0.872 0.003 2 190 408 18 LEU HD2 H 0.843 0.003 2 191 408 18 LEU HG H 1.633 0.004 1 192 408 18 LEU C C 179.231 0.000 1 193 408 18 LEU CA C 57.895 0.040 1 194 408 18 LEU CB C 41.829 0.082 1 195 408 18 LEU CD1 C 24.917 0.037 2 196 408 18 LEU CD2 C 23.740 0.022 2 197 408 18 LEU CG C 27.112 0.026 1 198 408 18 LEU N N 121.650 0.006 1 199 409 19 LEU H H 8.708 0.002 1 200 409 19 LEU HA H 3.712 0.005 1 201 409 19 LEU HB2 H 1.823 0.004 2 202 409 19 LEU HB3 H 1.619 0.014 2 203 409 19 LEU HD1 H 0.850 0.008 2 204 409 19 LEU HD2 H 0.769 0.009 2 205 409 19 LEU HG H 1.543 0.002 1 206 409 19 LEU C C 178.236 0.000 1 207 409 19 LEU CA C 58.534 0.031 1 208 409 19 LEU CB C 41.941 0.077 1 209 409 19 LEU CD1 C 26.271 0.046 2 210 409 19 LEU CD2 C 25.158 0.105 2 211 409 19 LEU CG C 26.431 0.010 1 212 409 19 LEU N N 121.105 0.014 1 213 410 20 ASN H H 8.130 0.003 1 214 410 20 ASN HA H 4.343 0.005 1 215 410 20 ASN HB2 H 2.620 0.007 2 216 410 20 ASN HB3 H 2.717 0.010 2 217 410 20 ASN HD21 H 6.826 0.002 1 218 410 20 ASN HD22 H 7.487 0.001 1 219 410 20 ASN C C 178.155 0.000 1 220 410 20 ASN CA C 56.432 0.102 1 221 410 20 ASN CB C 38.195 0.113 1 222 410 20 ASN N N 115.173 0.011 1 223 410 20 ASN ND2 N 112.495 0.014 1 224 411 21 SER H H 7.644 0.002 1 225 411 21 SER HA H 3.958 0.001 1 226 411 21 SER HB2 H 3.797 0.004 1 227 411 21 SER HB3 H 3.797 0.004 1 228 411 21 SER C C 175.797 0.000 1 229 411 21 SER CA C 61.560 0.025 1 230 411 21 SER CB C 62.686 0.033 1 231 411 21 SER N N 116.074 0.016 1 232 412 22 LEU H H 7.934 0.001 1 233 412 22 LEU HA H 3.986 0.013 1 234 412 22 LEU HB2 H 0.961 0.018 2 235 412 22 LEU HB3 H 1.114 0.006 2 236 412 22 LEU HD1 H 0.784 0.006 2 237 412 22 LEU HD2 H 0.645 0.005 2 238 412 22 LEU HG H 1.707 0.005 1 239 412 22 LEU C C 179.167 0.000 1 240 412 22 LEU CA C 58.103 0.056 1 241 412 22 LEU CB C 42.531 0.057 1 242 412 22 LEU CD1 C 22.785 0.055 2 243 412 22 LEU CD2 C 26.069 0.034 2 244 412 22 LEU CG C 26.883 0.003 1 245 412 22 LEU N N 123.379 0.019 1 246 413 23 HIS H H 8.198 0.003 1 247 413 23 HIS HA H 4.085 0.008 1 248 413 23 HIS HB2 H 2.979 0.018 2 249 413 23 HIS HB3 H 2.639 0.010 2 250 413 23 HIS HD2 H 6.733 0.006 1 251 413 23 HIS CA C 60.294 0.081 1 252 413 23 HIS CB C 30.989 0.163 1 253 413 23 HIS CD2 C 118.069 0.057 1 254 413 23 HIS N N 116.434 0.005 1 255 414 24 ARG H H 7.666 0.003 1 256 414 24 ARG HA H 3.933 0.006 1 257 414 24 ARG HB2 H 1.835 0.009 1 258 414 24 ARG HB3 H 1.835 0.009 1 259 414 24 ARG HD2 H 3.087 0.009 1 260 414 24 ARG HD3 H 3.087 0.009 1 261 414 24 ARG HG2 H 1.486 0.011 2 262 414 24 ARG HG3 H 1.689 0.022 2 263 414 24 ARG C C 179.052 0.000 1 264 414 24 ARG CA C 59.276 0.003 1 265 414 24 ARG CB C 29.736 0.000 1 266 414 24 ARG CG C 27.786 0.025 1 267 414 24 ARG N N 118.726 0.012 1 268 415 25 ASP H H 7.840 0.001 1 269 415 25 ASP HA H 4.313 0.009 1 270 415 25 ASP HB2 H 2.775 0.016 2 271 415 25 ASP HB3 H 2.492 0.006 2 272 415 25 ASP CA C 56.688 0.081 1 273 415 25 ASP CB C 40.820 0.041 1 274 415 25 ASP N N 119.741 0.009 1 275 416 26 LEU H H 7.802 0.002 1 276 416 26 LEU HA H 4.188 0.005 1 277 416 26 LEU HB2 H 1.662 0.004 2 278 416 26 LEU HB3 H 1.416 0.006 2 279 416 26 LEU HD1 H 0.602 0.005 2 280 416 26 LEU HD2 H 0.880 0.004 2 281 416 26 LEU HG H 1.687 0.010 1 282 416 26 LEU C C 178.777 0.000 1 283 416 26 LEU CA C 56.160 0.055 1 284 416 26 LEU CB C 41.811 0.021 1 285 416 26 LEU CD1 C 26.697 0.055 2 286 416 26 LEU CD2 C 23.493 0.020 2 287 416 26 LEU CG C 27.167 0.018 1 288 416 26 LEU N N 118.744 0.016 1 289 417 27 GLN H H 7.650 0.004 1 290 417 27 GLN HA H 4.326 0.011 1 291 417 27 GLN HB2 H 2.153 0.011 2 292 417 27 GLN HB3 H 2.072 0.016 2 293 417 27 GLN HE21 H 6.714 0.001 1 294 417 27 GLN HE22 H 7.190 0.002 1 295 417 27 GLN HG2 H 2.374 0.013 2 296 417 27 GLN HG3 H 2.463 0.010 2 297 417 27 GLN C C 177.029 0.000 1 298 417 27 GLN CA C 57.531 0.072 1 299 417 27 GLN CB C 28.636 0.078 1 300 417 27 GLN CG C 33.727 0.048 1 301 417 27 GLN N N 118.323 0.023 1 302 417 27 GLN NE2 N 110.579 0.025 1 303 418 28 GLY H H 8.154 0.001 1 304 418 28 GLY HA2 H 3.856 0.006 2 305 418 28 GLY HA3 H 3.943 0.012 2 306 418 28 GLY C C 175.282 0.000 1 307 418 28 GLY CA C 45.507 0.044 1 308 418 28 GLY N N 107.830 0.014 1 309 419 29 GLY H H 7.880 0.003 1 310 419 29 GLY HA2 H 3.713 0.011 2 311 419 29 GLY HA3 H 3.979 0.004 2 312 419 29 GLY C C 174.289 0.000 1 313 419 29 GLY CA C 45.509 0.027 1 314 419 29 GLY N N 106.714 0.013 1 315 420 30 ILE H H 7.524 0.004 1 316 420 30 ILE HA H 3.979 0.004 1 317 420 30 ILE HB H 1.780 0.003 1 318 420 30 ILE HD1 H 0.744 0.005 1 319 420 30 ILE HG12 H 1.347 0.003 2 320 420 30 ILE HG13 H 1.089 0.004 2 321 420 30 ILE HG2 H 0.785 0.006 1 322 420 30 ILE C C 175.954 0.000 1 323 420 30 ILE CA C 60.813 0.029 1 324 420 30 ILE CB C 37.739 0.030 1 325 420 30 ILE CD1 C 12.407 0.014 1 326 420 30 ILE CG1 C 27.306 0.045 1 327 420 30 ILE CG2 C 17.492 0.036 1 328 420 30 ILE N N 120.092 0.013 1 329 421 31 LYS H H 8.386 0.001 1 330 421 31 LYS HA H 4.280 0.007 1 331 421 31 LYS HB2 H 1.643 0.003 2 332 421 31 LYS HB3 H 1.745 0.005 2 333 421 31 LYS HD2 H 1.581 0.007 1 334 421 31 LYS HD3 H 1.581 0.007 1 335 421 31 LYS HE2 H 2.894 0.012 1 336 421 31 LYS HE3 H 2.894 0.012 1 337 421 31 LYS HG2 H 1.276 0.022 2 338 421 31 LYS HG3 H 1.298 0.021 2 339 421 31 LYS C C 176.025 0.000 1 340 421 31 LYS CA C 55.686 0.042 1 341 421 31 LYS CB C 32.235 0.109 1 342 421 31 LYS CD C 29.263 0.000 1 343 421 31 LYS CE C 42.087 0.039 1 344 421 31 LYS CG C 24.384 0.061 1 345 421 31 LYS N N 128.446 0.020 1 346 422 32 ASP H H 8.663 0.005 1 347 422 32 ASP HA H 4.555 0.006 1 348 422 32 ASP HB2 H 2.312 0.007 2 349 422 32 ASP HB3 H 2.656 0.008 2 350 422 32 ASP C C 175.286 0.000 1 351 422 32 ASP CA C 53.334 0.038 1 352 422 32 ASP CB C 41.722 0.068 1 353 422 32 ASP N N 126.279 0.013 1 354 423 33 LEU H H 8.665 0.002 1 355 423 33 LEU HA H 3.924 0.005 1 356 423 33 LEU HB2 H 1.582 0.006 2 357 423 33 LEU HB3 H 1.527 0.008 2 358 423 33 LEU HD1 H 0.795 0.005 2 359 423 33 LEU HD2 H 0.794 0.006 2 360 423 33 LEU HG H 1.576 0.003 1 361 423 33 LEU C C 179.299 0.000 1 362 423 33 LEU CA C 58.237 0.003 1 363 423 33 LEU CB C 41.961 0.017 1 364 423 33 LEU CD1 C 23.877 0.034 2 365 423 33 LEU CD2 C 23.878 0.034 2 366 423 33 LEU CG C 27.187 0.024 1 367 423 33 LEU N N 125.947 0.012 1 368 424 34 SER H H 8.170 0.002 1 369 424 34 SER HA H 4.178 0.006 1 370 424 34 SER HB2 H 3.857 0.004 1 371 424 34 SER HB3 H 3.857 0.004 1 372 424 34 SER C C 177.649 0.000 1 373 424 34 SER CA C 61.463 0.049 1 374 424 34 SER CB C 62.550 0.028 1 375 424 34 SER N N 114.004 0.020 1 376 425 35 LYS H H 7.736 0.004 1 377 425 35 LYS HA H 3.922 0.004 1 378 425 35 LYS HB2 H 1.572 0.018 2 379 425 35 LYS HB3 H 1.758 0.007 2 380 425 35 LYS HD2 H 1.466 0.003 1 381 425 35 LYS HD3 H 1.466 0.003 1 382 425 35 LYS HE2 H 2.844 0.011 1 383 425 35 LYS HE3 H 2.844 0.011 1 384 425 35 LYS HG2 H 1.191 0.005 2 385 425 35 LYS HG3 H 1.420 0.005 2 386 425 35 LYS C C 178.342 0.000 1 387 425 35 LYS CA C 59.623 0.048 1 388 425 35 LYS CB C 32.952 0.041 1 389 425 35 LYS CD C 29.417 0.024 1 390 425 35 LYS CE C 42.015 0.032 1 391 425 35 LYS CG C 26.866 0.085 1 392 425 35 LYS N N 123.141 0.014 1 393 426 36 GLU H H 8.105 0.002 1 394 426 36 GLU HA H 3.760 0.006 1 395 426 36 GLU HB2 H 1.863 0.008 2 396 426 36 GLU HB3 H 2.172 0.008 2 397 426 36 GLU HG2 H 2.069 0.005 2 398 426 36 GLU HG3 H 2.637 0.007 2 399 426 36 GLU C C 179.006 0.000 1 400 426 36 GLU CA C 60.132 0.071 1 401 426 36 GLU CB C 29.527 0.037 1 402 426 36 GLU CG C 37.888 0.059 1 403 426 36 GLU N N 118.712 0.024 1 404 427 37 GLU H H 8.007 0.002 1 405 427 37 GLU HA H 3.949 0.005 1 406 427 37 GLU HB2 H 2.015 0.002 1 407 427 37 GLU HB3 H 2.015 0.002 1 408 427 37 GLU HG2 H 2.068 0.002 2 409 427 37 GLU HG3 H 2.257 0.002 2 410 427 37 GLU C C 180.159 0.000 1 411 427 37 GLU CA C 59.298 0.005 1 412 427 37 GLU CB C 28.944 0.036 1 413 427 37 GLU CG C 36.331 0.019 1 414 427 37 GLU N N 117.992 0.013 1 415 428 38 ARG H H 7.783 0.005 1 416 428 38 ARG HA H 4.073 0.004 1 417 428 38 ARG HB2 H 1.894 0.015 1 418 428 38 ARG HB3 H 1.894 0.015 1 419 428 38 ARG HD2 H 3.198 0.020 2 420 428 38 ARG HD3 H 3.030 0.016 2 421 428 38 ARG HG2 H 1.486 0.002 2 422 428 38 ARG HG3 H 1.693 0.002 2 423 428 38 ARG C C 177.349 0.000 1 424 428 38 ARG CA C 58.557 0.050 1 425 428 38 ARG CB C 29.459 0.055 1 426 428 38 ARG CD C 43.276 0.043 1 427 428 38 ARG CG C 27.386 0.055 1 428 428 38 ARG N N 120.920 0.014 1 429 429 39 LEU H H 8.096 0.003 1 430 429 39 LEU HA H 3.716 0.008 1 431 429 39 LEU HB2 H 1.530 0.012 2 432 429 39 LEU HB3 H 1.969 0.012 2 433 429 39 LEU HD1 H 0.072 0.003 2 434 429 39 LEU HD2 H 0.219 0.005 2 435 429 39 LEU HG H 1.393 0.009 1 436 429 39 LEU C C 178.763 0.000 1 437 429 39 LEU CA C 58.551 0.056 1 438 429 39 LEU CB C 42.534 0.065 1 439 429 39 LEU CD1 C 24.482 0.077 2 440 429 39 LEU CD2 C 24.812 0.036 2 441 429 39 LEU CG C 25.991 0.068 1 442 429 39 LEU N N 119.652 0.010 1 443 430 40 TRP H H 7.741 0.006 1 444 430 40 TRP HA H 3.947 0.008 1 445 430 40 TRP HB2 H 3.222 0.013 2 446 430 40 TRP HB3 H 3.117 0.002 2 447 430 40 TRP HD1 H 7.652 0.005 1 448 430 40 TRP HE1 H 10.865 0.003 1 449 430 40 TRP HE3 H 7.540 0.004 1 450 430 40 TRP HH2 H 6.672 0.010 1 451 430 40 TRP HZ2 H 7.110 0.011 1 452 430 40 TRP HZ3 H 6.691 0.008 1 453 430 40 TRP C C 177.855 0.000 1 454 430 40 TRP CA C 61.767 0.121 1 455 430 40 TRP CB C 29.248 0.000 1 456 430 40 TRP CD1 C 126.129 0.087 1 457 430 40 TRP CE3 C 120.818 0.028 1 458 430 40 TRP CH2 C 125.126 0.022 1 459 430 40 TRP CZ2 C 113.751 0.099 1 460 430 40 TRP CZ3 C 122.383 0.114 1 461 430 40 TRP N N 117.170 0.015 1 462 430 40 TRP NE1 N 129.816 0.017 1 463 431 41 GLU H H 7.754 0.002 1 464 431 41 GLU HA H 3.827 0.030 1 465 431 41 GLU HB2 H 2.065 0.011 2 466 431 41 GLU HB3 H 2.228 0.010 2 467 431 41 GLU HG2 H 2.058 0.004 2 468 431 41 GLU HG3 H 2.179 0.008 2 469 431 41 GLU C C 178.108 0.000 1 470 431 41 GLU CA C 59.597 0.005 1 471 431 41 GLU CB C 30.029 0.151 1 472 431 41 GLU CG C 36.081 0.028 1 473 431 41 GLU N N 120.406 0.008 1 474 432 42 VAL H H 8.894 0.009 1 475 432 42 VAL HA H 3.523 0.007 1 476 432 42 VAL HB H 1.895 0.005 1 477 432 42 VAL HG1 H 0.973 0.005 2 478 432 42 VAL HG2 H 0.994 0.006 2 479 432 42 VAL C C 178.178 0.000 1 480 432 42 VAL CA C 66.496 0.048 1 481 432 42 VAL CB C 31.492 0.064 1 482 432 42 VAL CG1 C 23.507 0.061 2 483 432 42 VAL CG2 C 22.966 0.113 2 484 432 42 VAL N N 119.473 0.003 1 485 433 43 GLN H H 7.915 0.006 1 486 433 43 GLN HA H 3.927 0.003 1 487 433 43 GLN HB2 H 1.897 0.007 2 488 433 43 GLN HB3 H 2.009 0.017 2 489 433 43 GLN HE21 H 6.659 0.003 1 490 433 43 GLN HE22 H 7.752 0.003 1 491 433 43 GLN HG2 H 2.262 0.012 1 492 433 43 GLN HG3 H 2.262 0.012 1 493 433 43 GLN C C 177.625 0.000 1 494 433 43 GLN CA C 58.285 0.001 1 495 433 43 GLN CB C 29.638 0.072 1 496 433 43 GLN CG C 36.069 0.034 1 497 433 43 GLN N N 117.754 0.020 1 498 433 43 GLN NE2 N 117.564 0.027 1 499 434 44 ARG H H 8.302 0.004 1 500 434 44 ARG HA H 3.938 0.004 1 501 434 44 ARG HB2 H 1.966 0.007 2 502 434 44 ARG HB3 H 1.844 0.009 2 503 434 44 ARG HD2 H 3.095 0.008 1 504 434 44 ARG HD3 H 3.095 0.008 1 505 434 44 ARG HG2 H 1.467 0.007 2 506 434 44 ARG HG3 H 1.467 0.007 2 507 434 44 ARG C C 179.889 0.000 1 508 434 44 ARG CA C 59.442 0.004 1 509 434 44 ARG CB C 30.146 0.091 1 510 434 44 ARG CD C 43.455 0.017 1 511 434 44 ARG CG C 28.274 0.057 1 512 434 44 ARG N N 120.509 0.022 1 513 435 45 ILE H H 8.127 0.002 1 514 435 45 ILE HA H 3.664 0.005 1 515 435 45 ILE HB H 1.972 0.005 1 516 435 45 ILE HD1 H 0.749 0.003 1 517 435 45 ILE HG12 H 1.727 0.005 2 518 435 45 ILE HG13 H 1.024 0.003 2 519 435 45 ILE HG2 H 0.806 0.005 1 520 435 45 ILE C C 178.372 0.000 1 521 435 45 ILE CA C 64.942 0.029 1 522 435 45 ILE CB C 38.010 0.064 1 523 435 45 ILE CD1 C 13.437 0.066 1 524 435 45 ILE CG1 C 29.150 0.035 1 525 435 45 ILE CG2 C 17.128 0.038 1 526 435 45 ILE N N 123.355 0.017 1 527 436 46 LEU H H 8.460 0.001 1 528 436 46 LEU HA H 3.923 0.005 1 529 436 46 LEU HB2 H 1.750 0.005 2 530 436 46 LEU HB3 H 1.750 0.005 2 531 436 46 LEU HD1 H 0.948 0.006 2 532 436 46 LEU HD2 H 0.905 0.007 2 533 436 46 LEU HG H 1.527 0.003 1 534 436 46 LEU C C 178.677 0.000 1 535 436 46 LEU CA C 58.883 0.104 1 536 436 46 LEU CB C 42.529 0.030 1 537 436 46 LEU CD1 C 26.880 0.079 2 538 436 46 LEU CD2 C 26.115 0.046 2 539 436 46 LEU CG C 27.783 0.009 1 540 436 46 LEU N N 121.472 0.007 1 541 437 47 THR H H 8.835 0.002 1 542 437 47 THR HA H 3.684 0.008 1 543 437 47 THR HB H 4.092 0.012 1 544 437 47 THR HG1 H 4.660 0.000 1 545 437 47 THR HG2 H 0.864 0.005 1 546 437 47 THR C C 176.554 0.000 1 547 437 47 THR CA C 68.342 0.039 1 548 437 47 THR CB C 69.723 0.037 1 549 437 47 THR CG2 C 21.890 0.057 1 550 437 47 THR N N 117.441 0.007 1 551 438 48 ALA H H 7.786 0.001 1 552 438 48 ALA HA H 4.080 0.004 1 553 438 48 ALA HB H 1.469 0.002 1 554 438 48 ALA C C 181.238 0.000 1 555 438 48 ALA CA C 55.393 0.027 1 556 438 48 ALA CB C 18.247 0.024 1 557 438 48 ALA N N 122.879 0.007 1 558 439 49 LEU H H 8.667 0.002 1 559 439 49 LEU HA H 3.916 0.001 1 560 439 49 LEU HB2 H 1.215 0.007 2 561 439 49 LEU HB3 H 1.894 0.004 2 562 439 49 LEU HD1 H 0.741 0.005 2 563 439 49 LEU HD2 H 0.821 0.008 2 564 439 49 LEU HG H 1.879 0.008 1 565 439 49 LEU C C 178.946 0.000 1 566 439 49 LEU CA C 58.156 0.022 1 567 439 49 LEU CB C 42.973 0.035 1 568 439 49 LEU CD1 C 26.883 0.082 2 569 439 49 LEU CD2 C 22.609 0.034 2 570 439 49 LEU CG C 26.918 0.035 1 571 439 49 LEU N N 121.131 0.005 1 572 440 50 LYS H H 8.150 0.002 1 573 440 50 LYS HA H 3.745 0.004 1 574 440 50 LYS HB2 H 1.870 0.013 1 575 440 50 LYS HB3 H 1.870 0.013 1 576 440 50 LYS HD2 H 1.667 0.017 2 577 440 50 LYS HD3 H 1.668 0.017 2 578 440 50 LYS HE2 H 2.840 0.010 2 579 440 50 LYS HE3 H 2.842 0.007 2 580 440 50 LYS HG2 H 1.636 0.010 2 581 440 50 LYS HG3 H 1.391 0.004 2 582 440 50 LYS CA C 60.243 0.030 1 583 440 50 LYS CB C 32.220 0.057 1 584 440 50 LYS CD C 29.704 0.080 1 585 440 50 LYS CE C 41.936 0.015 1 586 440 50 LYS CG C 26.339 0.053 1 587 440 50 LYS N N 117.655 0.003 1 588 441 51 ARG H H 7.667 0.002 1 589 441 51 ARG HA H 3.930 0.004 1 590 441 51 ARG HB2 H 1.755 0.016 2 591 441 51 ARG HB3 H 1.852 0.018 2 592 441 51 ARG HD2 H 3.096 0.005 2 593 441 51 ARG HD3 H 3.094 0.005 2 594 441 51 ARG HG2 H 1.694 0.011 2 595 441 51 ARG HG3 H 1.483 0.003 2 596 441 51 ARG C C 178.925 0.000 1 597 441 51 ARG CA C 59.604 0.046 1 598 441 51 ARG CB C 30.026 0.057 1 599 441 51 ARG CD C 43.197 0.000 1 600 441 51 ARG CG C 27.223 0.037 1 601 441 51 ARG N N 118.738 0.014 1 602 442 52 LYS H H 7.784 0.002 1 603 442 52 LYS HA H 3.991 0.003 1 604 442 52 LYS HB2 H 1.879 0.008 2 605 442 52 LYS HB3 H 1.945 0.010 2 606 442 52 LYS HD2 H 1.571 0.006 2 607 442 52 LYS HD3 H 1.571 0.006 2 608 442 52 LYS HE2 H 2.844 0.003 1 609 442 52 LYS HE3 H 2.844 0.003 1 610 442 52 LYS HG2 H 1.380 0.005 2 611 442 52 LYS HG3 H 1.519 0.006 2 612 442 52 LYS C C 179.161 0.000 1 613 442 52 LYS CA C 58.501 0.061 1 614 442 52 LYS CB C 32.442 0.027 1 615 442 52 LYS CD C 29.298 0.048 1 616 442 52 LYS CE C 41.955 0.002 1 617 442 52 LYS CG C 25.193 0.071 1 618 442 52 LYS N N 119.963 0.005 1 619 443 53 LEU H H 7.860 0.003 1 620 443 53 LEU HA H 3.995 0.003 1 621 443 53 LEU HB2 H 1.657 0.004 2 622 443 53 LEU HB3 H 1.696 0.010 2 623 443 53 LEU HD1 H 0.763 0.010 2 624 443 53 LEU HD2 H 0.818 0.005 2 625 443 53 LEU HG H 1.883 0.010 1 626 443 53 LEU C C 177.941 0.000 1 627 443 53 LEU CA C 56.851 0.013 1 628 443 53 LEU CB C 41.871 0.024 1 629 443 53 LEU CD1 C 24.885 0.063 2 630 443 53 LEU CD2 C 24.870 0.029 2 631 443 53 LEU CG C 30.636 0.005 1 632 443 53 LEU N N 118.582 0.017 1 633 444 54 ARG H H 7.286 0.002 1 634 444 54 ARG HA H 4.104 0.006 1 635 444 54 ARG HB2 H 1.850 0.009 2 636 444 54 ARG HB3 H 1.765 0.007 2 637 444 54 ARG HD2 H 3.090 0.002 1 638 444 54 ARG HD3 H 3.090 0.002 1 639 444 54 ARG HG2 H 1.596 0.005 2 640 444 54 ARG HG3 H 1.682 0.009 2 641 444 54 ARG C C 176.734 0.000 1 642 444 54 ARG CA C 57.091 0.061 1 643 444 54 ARG CB C 30.544 0.058 1 644 444 54 ARG CD C 43.362 0.013 1 645 444 54 ARG CG C 27.204 0.027 1 646 444 54 ARG N N 116.122 0.015 1 647 445 55 GLU H H 7.501 0.003 1 648 445 55 GLU HA H 4.175 0.005 1 649 445 55 GLU HB2 H 2.023 0.002 2 650 445 55 GLU HB3 H 1.856 0.005 2 651 445 55 GLU HG2 H 2.237 0.008 2 652 445 55 GLU HG3 H 2.155 0.012 2 653 445 55 GLU C C 175.266 0.000 1 654 445 55 GLU CA C 56.335 0.040 1 655 445 55 GLU CB C 30.373 0.078 1 656 445 55 GLU CG C 36.250 0.058 1 657 445 55 GLU N N 118.590 0.020 1 658 446 56 ALA H H 7.524 0.001 1 659 446 56 ALA HA H 4.001 0.001 1 660 446 56 ALA HB H 1.238 0.004 1 661 446 56 ALA CA C 53.930 0.012 1 662 446 56 ALA CB C 20.053 0.016 1 663 446 56 ALA N N 129.338 0.007 1 stop_ save_ save_assigned_chem_shift_list_2_2 _Saveframe_category assigned_chemical_shifts _Details 'contains the shifts for RalB & GMPPNP' loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HNCACB' '3D (H)C(CCO)NH' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $13C_15N_RalB $15N_RalB stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RalB _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 0 3 HIS HD2 H 7.029 0.000 1 2 0 3 HIS HE1 H 7.924 0.000 1 3 0 3 HIS CD2 C 120.013 0.000 1 4 0 3 HIS CE1 C 138.399 0.000 1 5 2 5 ALA H H 8.497 0.000 1 6 2 5 ALA HB H 1.421 0.000 1 7 2 5 ALA CB C 19.184 0.000 1 8 2 5 ALA N N 126.114 0.000 1 9 3 6 ALA H H 8.262 0.000 1 10 3 6 ALA HB H 1.310 0.000 1 11 3 6 ALA CB C 19.193 0.000 1 12 3 6 ALA N N 123.108 0.000 1 13 4 7 ASN H H 8.295 0.000 1 14 4 7 ASN N N 117.377 0.000 1 15 5 8 LYS H H 8.215 0.000 1 16 5 8 LYS N N 121.482 0.000 1 17 6 9 SER H H 8.247 0.000 1 18 6 9 SER C C 172.016 0.000 1 19 6 9 SER N N 116.485 0.000 1 20 7 10 LYS H H 8.554 0.000 1 21 7 10 LYS C C 174.811 0.000 1 22 7 10 LYS N N 123.407 0.008 1 23 8 11 GLY H H 8.425 0.004 1 24 8 11 GLY HA2 H 3.873 0.002 1 25 8 11 GLY HA3 H 3.873 0.002 1 26 8 11 GLY C C 171.766 0.000 1 27 8 11 GLY CA C 45.316 0.015 1 28 8 11 GLY N N 109.713 0.018 1 29 9 12 GLN H H 8.229 0.002 1 30 9 12 GLN HA H 4.294 0.001 1 31 9 12 GLN HB2 H 1.916 0.006 2 32 9 12 GLN HB3 H 2.039 0.001 2 33 9 12 GLN HE21 H 6.788 0.004 1 34 9 12 GLN HE22 H 7.466 0.007 1 35 9 12 GLN HG2 H 2.270 0.003 1 36 9 12 GLN HG3 H 2.270 0.003 1 37 9 12 GLN C C 173.954 0.000 1 38 9 12 GLN CA C 56.094 0.021 1 39 9 12 GLN CB C 29.565 0.001 1 40 9 12 GLN CG C 33.800 0.039 1 41 9 12 GLN N N 119.740 0.019 1 42 9 12 GLN NE2 N 112.129 0.049 1 43 10 13 SER H H 8.403 0.004 1 44 10 13 SER HA H 4.342 0.004 1 45 10 13 SER HB2 H 3.755 0.015 2 46 10 13 SER HB3 H 3.800 0.003 2 47 10 13 SER C C 172.385 0.000 1 48 10 13 SER CA C 58.710 0.068 1 49 10 13 SER CB C 63.807 0.068 1 50 10 13 SER N N 117.303 0.043 1 51 11 14 SER H H 8.515 0.005 1 52 11 14 SER HA H 4.442 0.010 1 53 11 14 SER HB2 H 3.804 0.005 2 54 11 14 SER HB3 H 3.752 0.015 2 55 11 14 SER C C 172.832 0.000 1 56 11 14 SER CA C 58.247 0.104 1 57 11 14 SER CB C 63.862 0.059 1 58 11 14 SER N N 117.372 0.017 1 59 12 15 LEU H H 8.218 0.005 1 60 12 15 LEU HA H 4.080 0.008 1 61 12 15 LEU HB2 H 1.577 0.006 2 62 12 15 LEU HB3 H 1.524 0.015 2 63 12 15 LEU HD1 H 0.833 0.005 2 64 12 15 LEU HD2 H 0.799 0.007 2 65 12 15 LEU HG H 1.634 0.005 1 66 12 15 LEU C C 173.747 0.000 1 67 12 15 LEU CA C 55.667 0.027 1 68 12 15 LEU CB C 41.859 0.101 1 69 12 15 LEU CD1 C 25.293 0.031 2 70 12 15 LEU CD2 C 24.250 0.025 2 71 12 15 LEU CG C 27.284 0.038 1 72 12 15 LEU N N 123.753 0.082 1 73 13 16 ALA H H 8.015 0.009 1 74 13 16 ALA HA H 4.181 0.008 1 75 13 16 ALA HB H 1.213 0.005 1 76 13 16 ALA C C 173.265 0.000 1 77 13 16 ALA CA C 51.640 0.082 1 78 13 16 ALA CB C 19.485 0.023 1 79 13 16 ALA N N 120.457 0.062 1 80 14 17 LEU H H 6.867 0.018 1 81 14 17 LEU HA H 4.972 0.009 1 82 14 17 LEU HB2 H 1.324 0.010 2 83 14 17 LEU HB3 H 1.094 0.019 2 84 14 17 LEU HD1 H 0.551 0.004 2 85 14 17 LEU HD2 H 0.531 0.007 2 86 14 17 LEU HG H 0.949 0.005 1 87 14 17 LEU C C 172.086 0.000 1 88 14 17 LEU CA C 53.687 0.124 1 89 14 17 LEU CB C 44.723 0.033 1 90 14 17 LEU CD1 C 25.497 0.055 2 91 14 17 LEU CD2 C 23.424 0.089 2 92 14 17 LEU CG C 27.945 0.041 1 93 14 17 LEU N N 122.673 0.031 1 94 15 18 HIS H H 8.366 0.006 1 95 15 18 HIS HA H 5.341 0.006 1 96 15 18 HIS HB2 H 2.717 0.010 2 97 15 18 HIS HB3 H 2.655 0.011 2 98 15 18 HIS HD2 H 6.575 0.009 1 99 15 18 HIS HE1 H 7.278 0.008 1 100 15 18 HIS C C 172.169 0.000 1 101 15 18 HIS CA C 53.457 0.099 1 102 15 18 HIS CB C 33.553 0.080 1 103 15 18 HIS CD2 C 117.093 0.100 1 104 15 18 HIS CE1 C 137.765 0.064 1 105 15 18 HIS N N 124.934 0.038 1 106 16 19 LYS H H 8.421 0.003 1 107 16 19 LYS HA H 4.751 0.019 1 108 16 19 LYS HB2 H 1.330 0.011 2 109 16 19 LYS HB3 H 1.586 0.001 2 110 16 19 LYS HD2 H 0.585 0.009 2 111 16 19 LYS HD3 H 0.844 0.007 2 112 16 19 LYS HE2 H 2.096 0.006 2 113 16 19 LYS HE3 H 2.278 0.004 2 114 16 19 LYS HG2 H 0.551 0.004 2 115 16 19 LYS HG3 H 0.834 0.005 2 116 16 19 LYS C C 173.090 0.008 1 117 16 19 LYS CB C 33.668 0.109 1 118 16 19 LYS CD C 29.342 0.052 1 119 16 19 LYS CE C 41.571 0.046 1 120 16 19 LYS CG C 25.427 0.070 1 121 16 19 LYS N N 122.871 0.077 1 122 17 20 VAL H H 9.666 0.010 1 123 17 20 VAL HA H 4.506 0.013 1 124 17 20 VAL HB H 1.933 0.009 1 125 17 20 VAL HG1 H 0.655 0.008 2 126 17 20 VAL HG2 H 0.716 0.008 2 127 17 20 VAL C C 171.270 0.000 1 128 17 20 VAL CA C 61.170 0.033 1 129 17 20 VAL CB C 35.068 0.134 1 130 17 20 VAL CG1 C 21.283 0.058 2 131 17 20 VAL CG2 C 21.346 0.027 2 132 17 20 VAL N N 126.887 0.037 1 133 18 21 ILE H H 7.983 0.004 1 134 18 21 ILE HA H 4.977 0.006 1 135 18 21 ILE HB H 1.575 0.006 1 136 18 21 ILE HD1 H 0.994 0.008 1 137 18 21 ILE HG12 H 1.178 0.000 2 138 18 21 ILE HG13 H 1.427 0.005 2 139 18 21 ILE HG2 H 0.923 0.007 1 140 18 21 ILE C C 172.695 0.000 1 141 18 21 ILE CA C 59.245 0.143 1 142 18 21 ILE CB C 38.780 0.063 1 143 18 21 ILE CD1 C 15.553 0.045 1 144 18 21 ILE CG1 C 27.943 0.039 1 145 18 21 ILE CG2 C 17.850 0.041 1 146 18 21 ILE N N 123.798 0.056 1 147 19 22 MET H H 8.420 0.005 1 148 19 22 MET HA H 5.052 0.017 1 149 19 22 MET HB2 H 1.700 0.000 2 150 19 22 MET HB3 H 2.379 0.007 2 151 19 22 MET HE H 1.808 0.008 1 152 19 22 MET C C 173.259 0.000 1 153 19 22 MET CA C 52.785 0.088 1 154 19 22 MET CB C 31.292 0.089 1 155 19 22 MET CE C 16.020 0.022 1 156 19 22 MET N N 123.260 0.055 1 157 20 23 VAL H H 9.031 0.005 1 158 20 23 VAL HA H 4.299 0.009 1 159 20 23 VAL HB H 1.813 0.007 1 160 20 23 VAL HG1 H 0.727 0.013 2 161 20 23 VAL HG2 H 0.829 0.006 2 162 20 23 VAL CA C 59.995 0.115 1 163 20 23 VAL CB C 35.257 0.171 1 164 20 23 VAL CG1 C 22.702 0.126 2 165 20 23 VAL CG2 C 23.148 0.039 2 166 20 23 VAL N N 122.730 0.040 1 167 21 24 GLY H H 7.743 0.008 1 168 21 24 GLY N N 112.261 0.029 1 169 22 25 SER H H 9.408 0.006 1 170 22 25 SER HA H 4.389 0.022 1 171 22 25 SER HB2 H 3.977 0.007 1 172 22 25 SER HB3 H 3.977 0.007 1 173 22 25 SER C C 171.692 0.000 1 174 22 25 SER CB C 63.884 0.071 1 175 22 25 SER N N 115.754 0.076 1 176 23 26 GLY H H 8.448 0.003 1 177 23 26 GLY HA2 H 3.649 0.011 2 178 23 26 GLY HA3 H 4.736 0.004 2 179 23 26 GLY C C 174.117 0.000 1 180 23 26 GLY CA C 46.729 0.034 1 181 23 26 GLY N N 106.659 0.069 1 182 24 27 GLY H H 9.119 0.003 1 183 24 27 GLY HA2 H 3.931 0.002 2 184 24 27 GLY HA3 H 3.047 0.000 2 185 24 27 GLY C C 171.308 0.000 1 186 24 27 GLY CA C 45.994 0.158 1 187 24 27 GLY N N 113.413 0.015 1 188 25 28 VAL H H 7.177 0.007 1 189 25 28 VAL HA H 3.702 0.006 1 190 25 28 VAL HB H 1.849 0.004 1 191 25 28 VAL HG1 H 0.835 0.012 2 192 25 28 VAL HG2 H 0.934 0.012 2 193 25 28 VAL C C 172.050 0.000 1 194 25 28 VAL CA C 63.041 0.003 1 195 25 28 VAL CB C 31.691 0.064 1 196 25 28 VAL CG1 C 17.436 0.076 2 197 25 28 VAL CG2 C 22.383 0.053 2 198 25 28 VAL N N 111.692 0.033 1 199 26 29 GLY H H 8.234 0.004 1 200 26 29 GLY HA2 H 4.281 0.009 2 201 26 29 GLY HA3 H 4.647 0.012 2 202 26 29 GLY C C 171.564 0.000 1 203 26 29 GLY CA C 45.484 0.060 1 204 26 29 GLY N N 107.107 0.076 1 205 27 30 LYS H H 8.980 0.006 1 206 27 30 LYS HA H 3.568 0.004 1 207 27 30 LYS HB2 H 1.620 0.003 2 208 27 30 LYS HB3 H 2.376 0.015 2 209 27 30 LYS C C 177.153 0.000 1 210 27 30 LYS CA C 61.218 0.055 1 211 27 30 LYS CB C 30.273 0.014 1 212 27 30 LYS N N 123.037 0.053 1 213 28 31 SER H H 9.445 0.006 1 214 28 31 SER HA H 4.121 0.012 1 215 28 31 SER HB2 H 3.770 0.003 1 216 28 31 SER HB3 H 3.770 0.003 1 217 28 31 SER HG H 4.154 0.007 1 218 28 31 SER C C 173.214 0.000 1 219 28 31 SER CA C 61.319 0.058 1 220 28 31 SER N N 120.419 0.057 1 221 29 32 ALA H H 9.409 0.006 1 222 29 32 ALA HA H 4.109 0.010 1 223 29 32 ALA HB H 1.355 0.006 1 224 29 32 ALA C C 179.625 0.000 1 225 29 32 ALA CA C 54.430 0.020 1 226 29 32 ALA CB C 18.768 0.067 1 227 29 32 ALA N N 126.089 0.048 1 228 30 33 LEU H H 8.662 0.005 1 229 30 33 LEU HA H 3.856 0.006 1 230 30 33 LEU HB2 H 1.140 0.010 2 231 30 33 LEU HB3 H 2.121 0.010 2 232 30 33 LEU HD1 H 0.570 0.007 2 233 30 33 LEU HD2 H 0.761 0.007 2 234 30 33 LEU HG H 1.843 0.006 1 235 30 33 LEU C C 175.591 0.000 1 236 30 33 LEU CA C 58.981 0.115 1 237 30 33 LEU CB C 43.579 0.112 1 238 30 33 LEU CD1 C 26.657 0.058 2 239 30 33 LEU CD2 C 24.288 0.036 2 240 30 33 LEU CG C 27.404 0.076 1 241 30 33 LEU N N 119.273 0.050 1 242 31 34 THR H H 7.555 0.005 1 243 31 34 THR HA H 4.167 0.008 1 244 31 34 THR HB H 3.383 0.005 1 245 31 34 THR HG1 H 4.342 0.009 1 246 31 34 THR HG2 H 0.537 0.004 1 247 31 34 THR C C 173.737 0.000 1 248 31 34 THR CA C 68.052 0.051 1 249 31 34 THR CB C 68.431 0.031 1 250 31 34 THR CG2 C 22.930 0.054 1 251 31 34 THR N N 116.288 0.070 1 252 32 35 LEU H H 9.067 0.004 1 253 32 35 LEU HA H 3.654 0.013 1 254 32 35 LEU HB2 H 1.901 0.007 2 255 32 35 LEU HB3 H 1.430 0.012 2 256 32 35 LEU HD1 H 0.714 0.004 2 257 32 35 LEU HD2 H 0.748 0.005 2 258 32 35 LEU HG H 1.622 0.005 1 259 32 35 LEU C C 178.363 0.000 1 260 32 35 LEU CA C 58.273 0.049 1 261 32 35 LEU CB C 40.791 0.043 1 262 32 35 LEU CD1 C 25.365 0.050 2 263 32 35 LEU CD2 C 22.259 0.040 2 264 32 35 LEU CG C 27.320 0.000 1 265 32 35 LEU N N 120.839 0.081 1 266 33 36 GLN H H 7.840 0.007 1 267 33 36 GLN HA H 4.501 0.012 1 268 33 36 GLN HB2 H 1.928 0.005 2 269 33 36 GLN HB3 H 1.967 0.000 2 270 33 36 GLN HE21 H 6.412 0.010 1 271 33 36 GLN HE22 H 7.707 0.005 1 272 33 36 GLN HG2 H 2.309 0.000 2 273 33 36 GLN HG3 H 2.650 0.015 2 274 33 36 GLN C C 176.304 0.000 1 275 33 36 GLN CB C 30.563 0.050 1 276 33 36 GLN N N 121.364 0.053 1 277 33 36 GLN NE2 N 107.375 0.058 1 278 34 37 PHE H H 7.924 0.006 1 279 34 37 PHE HA H 3.767 0.009 1 280 34 37 PHE HB2 H 2.594 0.007 2 281 34 37 PHE HB3 H 2.227 0.013 2 282 34 37 PHE HD1 H 6.461 0.013 3 283 34 37 PHE HD2 H 6.461 0.013 3 284 34 37 PHE HE1 H 6.871 0.007 3 285 34 37 PHE HE2 H 6.871 0.007 3 286 34 37 PHE HZ H 6.633 0.003 1 287 34 37 PHE C C 175.560 0.000 1 288 34 37 PHE CA C 61.374 0.059 1 289 34 37 PHE CB C 39.714 0.074 1 290 34 37 PHE CD1 C 131.781 0.075 3 291 34 37 PHE CD2 C 131.781 0.075 3 292 34 37 PHE CE1 C 130.335 0.094 3 293 34 37 PHE CE2 C 130.335 0.094 3 294 34 37 PHE CZ C 127.411 0.039 1 295 34 37 PHE N N 119.667 0.061 1 296 35 38 MET H H 8.562 0.004 1 297 35 38 MET HA H 3.573 0.011 1 298 35 38 MET HB2 H -0.086 0.006 2 299 35 38 MET HB3 H 1.032 0.008 2 300 35 38 MET HE H 1.660 0.006 1 301 35 38 MET HG2 H 1.876 0.000 1 302 35 38 MET HG3 H 1.876 0.000 1 303 35 38 MET C C 175.993 0.000 1 304 35 38 MET CA C 55.765 0.105 1 305 35 38 MET CB C 30.295 0.063 1 306 35 38 MET CE C 15.247 0.039 1 307 35 38 MET N N 114.121 0.104 1 308 36 39 TYR H H 7.633 0.005 1 309 36 39 TYR HA H 4.953 0.009 1 310 36 39 TYR HB2 H 2.447 0.011 2 311 36 39 TYR HB3 H 3.403 0.006 2 312 36 39 TYR HD1 H 6.958 0.007 3 313 36 39 TYR HD2 H 6.958 0.007 3 314 36 39 TYR HE1 H 6.626 0.003 3 315 36 39 TYR HE2 H 6.626 0.003 3 316 36 39 TYR C C 172.778 0.000 1 317 36 39 TYR CA C 56.068 0.033 1 318 36 39 TYR CB C 41.039 0.061 1 319 36 39 TYR CD1 C 133.542 0.061 3 320 36 39 TYR CD2 C 133.542 0.061 3 321 36 39 TYR CE1 C 117.252 0.051 3 322 36 39 TYR CE2 C 117.252 0.051 3 323 36 39 TYR N N 114.936 0.096 1 324 37 40 ASP H H 8.198 0.004 1 325 37 40 ASP HA H 4.755 0.002 1 326 37 40 ASP HB2 H 2.859 0.008 2 327 37 40 ASP HB3 H 2.845 0.010 2 328 37 40 ASP C C 172.611 0.000 1 329 37 40 ASP CA C 55.749 0.050 1 330 37 40 ASP CB C 38.991 0.090 1 331 37 40 ASP N N 118.421 0.056 1 332 38 41 GLU H H 6.953 0.010 1 333 38 41 GLU HA H 4.490 0.009 1 334 38 41 GLU HB2 H 1.690 0.008 2 335 38 41 GLU HB3 H 1.615 0.015 2 336 38 41 GLU HG2 H 1.963 0.008 2 337 38 41 GLU HG3 H 2.041 0.015 2 338 38 41 GLU C C 172.163 0.000 1 339 38 41 GLU CA C 54.303 0.063 1 340 38 41 GLU CB C 33.490 0.041 1 341 38 41 GLU CG C 35.632 0.072 1 342 38 41 GLU N N 116.210 0.067 1 343 39 42 PHE H H 8.326 0.003 1 344 39 42 PHE HA H 4.869 0.003 1 345 39 42 PHE HB2 H 2.679 0.008 2 346 39 42 PHE HB3 H 2.918 0.010 2 347 39 42 PHE HD1 H 6.922 0.008 3 348 39 42 PHE HD2 H 6.922 0.008 3 349 39 42 PHE HE1 H 6.361 0.012 3 350 39 42 PHE HE2 H 6.361 0.012 3 351 39 42 PHE HZ H 6.479 0.004 1 352 39 42 PHE C C 172.125 0.000 1 353 39 42 PHE CA C 55.989 0.024 1 354 39 42 PHE CB C 40.542 0.099 1 355 39 42 PHE CD1 C 131.906 0.034 3 356 39 42 PHE CD2 C 131.906 0.034 3 357 39 42 PHE CE1 C 129.719 0.036 3 358 39 42 PHE CE2 C 129.719 0.036 3 359 39 42 PHE CZ C 129.816 0.044 1 360 39 42 PHE N N 120.867 0.040 1 361 40 43 VAL H H 7.415 0.004 1 362 40 43 VAL HA H 3.911 0.004 1 363 40 43 VAL HB H 1.739 0.003 1 364 40 43 VAL HG1 H 0.718 0.005 2 365 40 43 VAL HG2 H 0.746 0.004 2 366 40 43 VAL C C 171.712 0.000 1 367 40 43 VAL CA C 60.116 0.044 1 368 40 43 VAL CB C 33.044 0.034 1 369 40 43 VAL CG1 C 19.972 0.124 2 370 40 43 VAL CG2 C 20.757 0.048 2 371 40 43 VAL N N 126.618 0.035 1 372 41 44 GLU H H 8.122 0.006 1 373 41 44 GLU HA H 3.559 0.007 1 374 41 44 GLU HB2 H 1.920 0.002 2 375 41 44 GLU HB3 H 1.703 0.005 2 376 41 44 GLU HG2 H 2.102 0.003 2 377 41 44 GLU HG3 H 2.185 0.015 2 378 41 44 GLU C C 175.259 0.000 1 379 41 44 GLU CA C 57.714 0.091 1 380 41 44 GLU CB C 30.649 0.033 1 381 41 44 GLU CG C 36.786 0.047 1 382 41 44 GLU N N 124.146 0.034 1 383 42 45 ASP H H 7.557 0.003 1 384 42 45 ASP HA H 4.492 0.007 1 385 42 45 ASP HB2 H 2.336 0.002 2 386 42 45 ASP HB3 H 2.485 0.004 2 387 42 45 ASP C C 172.108 0.000 1 388 42 45 ASP CA C 53.966 0.062 1 389 42 45 ASP CB C 41.539 0.056 1 390 42 45 ASP N N 119.606 0.057 1 391 43 46 TYR H H 8.613 0.006 1 392 43 46 TYR HA H 4.954 0.001 1 393 43 46 TYR HB2 H 2.830 0.001 2 394 43 46 TYR HB3 H 3.044 0.020 2 395 43 46 TYR HD1 H 7.085 0.004 3 396 43 46 TYR HD2 H 7.085 0.004 3 397 43 46 TYR HE1 H 6.869 0.005 3 398 43 46 TYR HE2 H 6.869 0.005 3 399 43 46 TYR C C 171.043 0.000 1 400 43 46 TYR CD1 C 132.247 0.070 3 401 43 46 TYR CD2 C 132.247 0.070 3 402 43 46 TYR CE1 C 117.136 0.066 3 403 43 46 TYR CE2 C 117.136 0.066 3 404 43 46 TYR N N 120.896 0.044 1 405 44 47 GLU HA H 4.622 0.005 1 406 44 47 GLU HG2 H 1.978 0.002 1 407 44 47 GLU HG3 H 1.978 0.002 1 408 44 47 GLU CG C 35.779 0.082 1 409 45 48 PRO HB2 H 1.781 0.004 2 410 45 48 PRO HB3 H 1.781 0.005 2 411 45 48 PRO HD2 H 3.028 0.006 2 412 45 48 PRO HD3 H 3.433 0.008 2 413 45 48 PRO HG2 H 1.829 0.007 2 414 45 48 PRO HG3 H 1.435 0.007 2 415 45 48 PRO CB C 32.396 0.017 1 416 45 48 PRO CD C 51.246 0.048 1 417 45 48 PRO CG C 26.915 0.101 1 418 46 49 THR HB H 3.969 0.005 1 419 46 49 THR HG2 H 0.743 0.002 1 420 46 49 THR CB C 69.724 0.030 1 421 46 49 THR CG2 C 20.131 0.008 1 422 47 50 LYS H H 8.534 0.006 1 423 47 50 LYS HA H 4.066 0.003 1 424 47 50 LYS HB2 H 1.416 0.007 2 425 47 50 LYS HB3 H 1.615 0.008 2 426 47 50 LYS HE2 H 2.772 0.004 2 427 47 50 LYS HE3 H 2.772 0.005 2 428 47 50 LYS HG2 H 0.788 0.008 2 429 47 50 LYS HG3 H 0.970 0.008 2 430 47 50 LYS CA C 58.836 0.095 1 431 47 50 LYS CB C 32.238 0.096 1 432 47 50 LYS CE C 41.967 0.062 1 433 47 50 LYS CG C 24.738 0.033 1 434 47 50 LYS N N 126.208 0.122 1 435 48 51 ALA H H 6.926 0.004 1 436 48 51 ALA HA H 4.245 0.002 1 437 48 51 ALA HB H 1.001 0.004 1 438 48 51 ALA CA C 52.637 0.044 1 439 48 51 ALA CB C 21.526 0.047 1 440 48 51 ALA N N 115.121 0.055 1 441 49 52 ASP H H 8.251 0.001 1 442 49 52 ASP N N 117.368 0.010 1 443 51 54 TYR HA H 4.686 0.000 1 444 51 54 TYR HB2 H 2.493 0.000 2 445 51 54 TYR HB3 H 3.218 0.000 2 446 52 55 ARG H H 8.812 0.007 1 447 52 55 ARG HA H 5.921 0.008 1 448 52 55 ARG HB2 H 1.448 0.005 2 449 52 55 ARG HB3 H 1.652 0.000 2 450 52 55 ARG HD2 H 3.285 0.007 1 451 52 55 ARG HD3 H 3.285 0.007 1 452 52 55 ARG HG2 H 1.376 0.012 1 453 52 55 ARG CA C 55.540 0.021 1 454 52 55 ARG CB C 32.540 0.002 1 455 52 55 ARG CG C 26.465 0.111 1 456 52 55 ARG N N 124.232 0.074 1 457 53 56 LYS H H 9.046 0.003 1 458 53 56 LYS HA H 4.546 0.003 1 459 53 56 LYS HB2 H 1.587 0.011 1 460 53 56 LYS HB3 H 1.587 0.011 1 461 53 56 LYS HD2 H 1.261 0.006 2 462 53 56 LYS HD3 H 0.890 0.012 2 463 53 56 LYS HE2 H 2.420 0.003 2 464 53 56 LYS HE3 H 2.626 0.004 2 465 53 56 LYS HG2 H 1.254 0.010 2 466 53 56 LYS HG3 H 1.191 0.013 2 467 53 56 LYS C C 171.413 0.000 1 468 53 56 LYS CA C 55.277 0.083 1 469 53 56 LYS CB C 38.317 0.078 1 470 53 56 LYS CD C 30.458 0.068 1 471 53 56 LYS CE C 42.035 0.039 1 472 53 56 LYS CG C 25.112 0.119 1 473 53 56 LYS N N 127.212 0.049 1 474 54 57 LYS H H 8.344 0.007 1 475 54 57 LYS HA H 4.974 0.007 1 476 54 57 LYS HB2 H 1.696 0.009 2 477 54 57 LYS HB3 H 1.593 0.006 2 478 54 57 LYS HD2 H 1.508 0.005 2 479 54 57 LYS HD3 H 1.508 0.005 2 480 54 57 LYS HE2 H 2.764 0.004 1 481 54 57 LYS HE3 H 2.764 0.004 1 482 54 57 LYS HG2 H 1.183 0.010 2 483 54 57 LYS HG3 H 1.335 0.011 2 484 54 57 LYS C C 173.681 0.000 1 485 54 57 LYS CA C 55.960 0.051 1 486 54 57 LYS CB C 33.120 0.023 1 487 54 57 LYS CD C 29.332 0.037 1 488 54 57 LYS CE C 41.817 0.032 1 489 54 57 LYS CG C 25.028 0.037 1 490 54 57 LYS N N 124.634 0.068 1 491 55 58 VAL H H 8.911 0.008 1 492 55 58 VAL HA H 4.612 0.005 1 493 55 58 VAL HB H 2.120 0.004 1 494 55 58 VAL HG1 H 0.734 0.003 2 495 55 58 VAL HG2 H 0.551 0.003 2 496 55 58 VAL C C 170.970 0.000 1 497 55 58 VAL CA C 59.093 0.008 1 498 55 58 VAL CB C 36.067 0.048 1 499 55 58 VAL CG1 C 22.371 0.043 2 500 55 58 VAL CG2 C 19.509 0.027 2 501 55 58 VAL N N 119.051 0.047 1 502 56 59 VAL H H 8.239 0.004 1 503 56 59 VAL HA H 4.398 0.006 1 504 56 59 VAL HB H 1.832 0.004 1 505 56 59 VAL HG1 H 0.590 0.003 2 506 56 59 VAL HG2 H 0.776 0.004 2 507 56 59 VAL C C 172.383 0.000 1 508 56 59 VAL CA C 61.922 0.046 1 509 56 59 VAL CB C 31.353 0.024 1 510 56 59 VAL CG1 C 21.226 0.039 2 511 56 59 VAL CG2 C 21.314 0.046 2 512 56 59 VAL N N 120.879 0.052 1 513 57 60 LEU H H 9.062 0.006 1 514 57 60 LEU HA H 4.534 0.006 1 515 57 60 LEU HB2 H 0.775 0.006 2 516 57 60 LEU HB3 H 1.885 0.007 2 517 57 60 LEU HD1 H 0.780 0.004 2 518 57 60 LEU HD2 H 0.782 0.004 2 519 57 60 LEU HG H 1.236 0.004 1 520 57 60 LEU C C 173.233 0.000 1 521 57 60 LEU CA C 52.934 0.002 1 522 57 60 LEU CB C 44.813 0.031 1 523 57 60 LEU CD1 C 26.716 0.037 2 524 57 60 LEU CD2 C 23.870 0.054 2 525 57 60 LEU CG C 27.463 0.000 1 526 57 60 LEU N N 129.467 0.056 1 527 58 61 ASP H H 9.562 0.006 1 528 58 61 ASP HA H 4.182 0.004 1 529 58 61 ASP HB2 H 2.784 0.007 2 530 58 61 ASP HB3 H 2.577 0.002 2 531 58 61 ASP C C 173.825 0.000 1 532 58 61 ASP CA C 55.577 0.028 1 533 58 61 ASP CB C 39.695 0.094 1 534 58 61 ASP N N 129.552 0.076 1 535 59 62 GLY H H 7.975 0.003 1 536 59 62 GLY HA2 H 4.107 0.007 2 537 59 62 GLY HA3 H 3.372 0.004 2 538 59 62 GLY C C 170.954 0.000 1 539 59 62 GLY CA C 45.210 0.039 1 540 59 62 GLY N N 102.199 0.070 1 541 60 63 GLU H H 7.523 0.005 1 542 60 63 GLU HA H 4.536 0.005 1 543 60 63 GLU HB2 H 1.934 0.004 2 544 60 63 GLU HB3 H 1.776 0.003 2 545 60 63 GLU HG2 H 2.053 0.022 2 546 60 63 GLU HG3 H 2.146 0.031 2 547 60 63 GLU C C 172.294 0.000 1 548 60 63 GLU CA C 54.186 0.022 1 549 60 63 GLU CB C 32.232 0.046 1 550 60 63 GLU CG C 35.897 0.099 1 551 60 63 GLU N N 120.419 0.052 1 552 61 64 GLU H H 8.723 0.004 1 553 61 64 GLU HA H 4.563 0.005 1 554 61 64 GLU HB2 H 1.936 0.009 2 555 61 64 GLU HB3 H 1.847 0.020 2 556 61 64 GLU HG2 H 1.933 0.007 2 557 61 64 GLU HG3 H 2.147 0.005 2 558 61 64 GLU C C 173.267 0.000 1 559 61 64 GLU CA C 57.180 0.026 1 560 61 64 GLU CB C 30.169 0.033 1 561 61 64 GLU CG C 37.329 0.083 1 562 61 64 GLU N N 125.093 0.043 1 563 62 65 VAL H H 9.025 0.006 1 564 62 65 VAL HA H 4.627 0.012 1 565 62 65 VAL HB H 1.824 0.007 1 566 62 65 VAL HG1 H 0.651 0.003 2 567 62 65 VAL HG2 H 0.850 0.003 2 568 62 65 VAL C C 171.335 0.000 1 569 62 65 VAL CA C 59.207 0.030 1 570 62 65 VAL CB C 35.862 0.091 1 571 62 65 VAL CG1 C 20.458 0.088 2 572 62 65 VAL CG2 C 21.990 0.074 2 573 62 65 VAL N N 121.734 0.072 1 574 63 66 GLN H H 8.172 0.007 1 575 63 66 GLN HA H 5.239 0.005 1 576 63 66 GLN HB2 H 1.818 0.005 2 577 63 66 GLN HB3 H 1.590 0.006 2 578 63 66 GLN HE21 H 6.577 0.003 1 579 63 66 GLN HE22 H 7.224 0.005 1 580 63 66 GLN HG2 H 1.833 0.010 2 581 63 66 GLN HG3 H 2.270 0.010 2 582 63 66 GLN C C 171.033 0.000 1 583 63 66 GLN CA C 54.346 0.042 1 584 63 66 GLN CB C 33.238 0.057 1 585 63 66 GLN CG C 35.895 0.065 1 586 63 66 GLN N N 117.357 0.038 1 587 63 66 GLN NE2 N 108.824 0.035 1 588 64 67 ILE H H 9.047 0.007 1 589 64 67 ILE HA H 5.153 0.015 1 590 64 67 ILE HB H 1.994 0.005 1 591 64 67 ILE HD1 H 0.742 0.005 1 592 64 67 ILE HG12 H 1.608 0.017 2 593 64 67 ILE HG13 H 0.946 0.009 2 594 64 67 ILE HG2 H 0.996 0.006 1 595 64 67 ILE CA C 57.370 0.104 1 596 64 67 ILE CB C 40.585 0.053 1 597 64 67 ILE CD1 C 13.862 0.043 1 598 64 67 ILE CG1 C 29.041 0.045 1 599 64 67 ILE CG2 C 15.550 0.045 1 600 64 67 ILE N N 120.983 0.076 1 601 65 68 ASP H H 8.661 0.006 1 602 65 68 ASP HA H 5.978 0.004 1 603 65 68 ASP HB2 H 2.867 0.003 2 604 65 68 ASP HB3 H 2.205 0.007 2 605 65 68 ASP CA C 52.186 0.015 1 606 65 68 ASP CB C 43.863 0.001 1 607 65 68 ASP N N 128.462 0.073 1 608 66 69 ILE H H 9.082 0.004 1 609 66 69 ILE HA H 5.184 0.011 1 610 66 69 ILE HB H 1.526 0.012 1 611 66 69 ILE HD1 H 0.528 0.003 1 612 66 69 ILE HG12 H 1.645 0.008 1 613 66 69 ILE HG13 H 1.645 0.008 1 614 66 69 ILE HG2 H 0.836 0.003 1 615 66 69 ILE CA C 59.715 0.126 1 616 66 69 ILE CB C 42.538 0.064 1 617 66 69 ILE CD1 C 15.669 0.134 1 618 66 69 ILE CG1 C 27.759 0.013 1 619 66 69 ILE CG2 C 18.694 0.093 1 620 66 69 ILE N N 120.916 0.036 1 621 67 70 LEU H H 9.286 0.005 1 622 67 70 LEU HA H 4.588 0.024 1 623 67 70 LEU HB2 H 1.376 0.009 1 624 67 70 LEU HB3 H 1.376 0.009 1 625 67 70 LEU HD1 H -0.299 0.004 2 626 67 70 LEU HD2 H -0.277 0.008 2 627 67 70 LEU HG H 0.367 0.003 1 628 67 70 LEU CB C 42.078 0.013 1 629 67 70 LEU CD1 C 22.003 0.040 2 630 67 70 LEU CD2 C 23.555 0.102 2 631 67 70 LEU CG C 26.979 0.039 1 632 67 70 LEU N N 132.305 0.030 1 633 68 71 ASP H H 9.001 0.002 1 634 68 71 ASP HA H 4.627 0.017 1 635 68 71 ASP HB2 H 2.390 0.005 2 636 68 71 ASP HB3 H 2.340 0.003 2 637 68 71 ASP CA C 53.532 0.000 1 638 68 71 ASP CB C 42.695 0.084 1 639 68 71 ASP N N 127.665 0.063 1 640 69 72 THR H H 6.538 0.003 1 641 69 72 THR HA H 4.405 0.015 1 642 69 72 THR HB H 4.303 0.008 1 643 69 72 THR HG1 H 5.822 0.003 1 644 69 72 THR HG2 H 1.052 0.004 1 645 69 72 THR CA C 60.064 0.076 1 646 69 72 THR CB C 72.696 0.050 1 647 69 72 THR CG2 C 22.375 0.109 1 648 69 72 THR N N 110.661 0.046 1 649 70 73 ALA H H 7.751 0.007 1 650 70 73 ALA HA H 4.230 0.005 1 651 70 73 ALA HB H 1.604 0.004 1 652 70 73 ALA CA C 52.508 0.001 1 653 70 73 ALA CB C 22.181 0.082 1 654 70 73 ALA N N 120.068 0.009 1 655 71 74 GLY H H 9.336 0.007 1 656 71 74 GLY HA2 H 3.603 0.001 2 657 71 74 GLY HA3 H 3.614 0.005 2 658 71 74 GLY CA C 46.722 0.069 1 659 71 74 GLY N N 113.164 0.056 1 660 72 75 LEU H H 7.980 0.005 1 661 72 75 LEU HA H 4.447 0.008 1 662 72 75 LEU HB2 H 1.731 0.011 2 663 72 75 LEU HB3 H 1.622 0.016 2 664 72 75 LEU HD1 H 0.912 0.008 2 665 72 75 LEU HD2 H 0.867 0.005 2 666 72 75 LEU HG H 1.703 0.005 1 667 72 75 LEU C C 172.253 0.000 1 668 72 75 LEU CA C 55.247 0.018 1 669 72 75 LEU CB C 42.654 0.068 1 670 72 75 LEU CD1 C 24.843 0.064 2 671 72 75 LEU CD2 C 23.724 0.051 2 672 72 75 LEU CG C 27.284 0.033 1 673 72 75 LEU N N 121.267 0.045 1 674 73 76 GLU H H 8.590 0.011 1 675 73 76 GLU HA H 4.090 0.004 1 676 73 76 GLU HB2 H 1.920 0.003 2 677 73 76 GLU HB3 H 1.920 0.003 2 678 73 76 GLU HG2 H 2.198 0.005 2 679 73 76 GLU HG3 H 2.198 0.005 2 680 73 76 GLU C C 174.556 0.000 1 681 73 76 GLU CA C 57.427 0.023 1 682 73 76 GLU CB C 29.728 0.069 1 683 73 76 GLU CG C 36.224 0.070 1 684 73 76 GLU N N 122.709 0.082 1 685 74 77 ASP H H 8.310 0.002 1 686 74 77 ASP HA H 4.236 0.003 1 687 74 77 ASP HB2 H 2.170 0.007 2 688 74 77 ASP HB3 H 1.889 0.014 2 689 74 77 ASP C C 174.122 0.000 1 690 74 77 ASP CA C 55.364 0.034 1 691 74 77 ASP CB C 40.681 0.120 1 692 74 77 ASP N N 119.861 0.042 1 693 75 78 TYR H H 7.864 0.014 1 694 75 78 TYR HA H 4.822 0.004 1 695 75 78 TYR HB2 H 3.142 0.009 2 696 75 78 TYR HB3 H 2.670 0.009 2 697 75 78 TYR HD1 H 7.036 0.004 3 698 75 78 TYR HD2 H 7.036 0.004 3 699 75 78 TYR HE1 H 6.734 0.003 3 700 75 78 TYR HE2 H 6.734 0.003 3 701 75 78 TYR C C 173.506 0.000 1 702 75 78 TYR CA C 55.741 0.000 1 703 75 78 TYR CB C 37.839 0.051 1 704 75 78 TYR CD1 C 132.803 0.063 3 705 75 78 TYR CD2 C 132.803 0.063 3 706 75 78 TYR CE1 C 118.240 0.044 3 707 75 78 TYR CE2 C 118.240 0.044 3 708 75 78 TYR N N 118.120 0.046 1 709 76 79 ALA H H 7.892 0.009 1 710 76 79 ALA HA H 3.733 0.007 1 711 76 79 ALA HB H 1.343 0.004 1 712 76 79 ALA C C 176.123 0.000 1 713 76 79 ALA CA C 55.439 0.032 1 714 76 79 ALA CB C 18.800 0.071 1 715 76 79 ALA N N 125.165 0.026 1 716 77 80 ALA H H 8.277 0.004 1 717 77 80 ALA HA H 3.972 0.003 1 718 77 80 ALA HB H 1.226 0.009 1 719 77 80 ALA CA C 54.872 0.027 1 720 77 80 ALA CB C 18.152 0.080 1 721 77 80 ALA N N 117.789 0.046 1 722 78 81 ILE H H 6.905 0.005 1 723 78 81 ILE HA H 3.588 0.012 1 724 78 81 ILE HB H 1.606 0.006 1 725 78 81 ILE HD1 H 0.420 0.005 1 726 78 81 ILE HG12 H 1.120 0.011 2 727 78 81 ILE HG13 H 0.627 0.011 2 728 78 81 ILE HG2 H 0.411 0.005 1 729 78 81 ILE C C 171.557 0.000 1 730 78 81 ILE CA C 62.858 0.059 1 731 78 81 ILE CB C 37.762 0.036 1 732 78 81 ILE CD1 C 12.535 0.056 1 733 78 81 ILE CG1 C 27.347 0.045 1 734 78 81 ILE CG2 C 17.308 0.072 1 735 78 81 ILE N N 114.070 0.072 1 736 79 82 ARG H H 7.352 0.008 1 737 79 82 ARG HA H 3.691 0.008 1 738 79 82 ARG HB2 H 1.670 0.006 2 739 79 82 ARG HB3 H 1.575 0.030 2 740 79 82 ARG HD2 H 3.051 0.008 2 741 79 82 ARG HD3 H 3.101 0.003 2 742 79 82 ARG HG2 H 0.782 0.002 2 743 79 82 ARG HG3 H 1.420 0.015 2 744 79 82 ARG C C 175.229 0.000 1 745 79 82 ARG CA C 60.275 0.062 1 746 79 82 ARG CB C 30.174 0.022 1 747 79 82 ARG CD C 43.605 0.020 1 748 79 82 ARG CG C 26.581 0.078 1 749 79 82 ARG N N 119.651 0.078 1 750 80 83 ASP H H 8.128 0.009 1 751 80 83 ASP HA H 3.964 0.006 1 752 80 83 ASP HB2 H 2.465 0.003 2 753 80 83 ASP HB3 H 2.619 0.005 2 754 80 83 ASP C C 176.067 0.000 1 755 80 83 ASP CA C 57.678 0.010 1 756 80 83 ASP CB C 39.791 0.053 1 757 80 83 ASP N N 117.501 0.041 1 758 81 84 ASN H H 7.466 0.005 1 759 81 84 ASN HA H 4.381 0.008 1 760 81 84 ASN HB2 H 3.028 0.002 1 761 81 84 ASN HB3 H 3.028 0.002 1 762 81 84 ASN HD21 H 10.238 0.003 1 763 81 84 ASN HD22 H 6.336 0.004 1 764 81 84 ASN C C 176.713 0.000 1 765 81 84 ASN CA C 55.073 0.075 1 766 81 84 ASN CB C 37.819 0.037 1 767 81 84 ASN N N 116.565 0.056 1 768 81 84 ASN ND2 N 114.030 0.085 1 769 82 85 TYR H H 7.717 0.010 1 770 82 85 TYR HA H 4.502 0.004 1 771 82 85 TYR HB2 H 2.805 0.005 2 772 82 85 TYR HB3 H 3.016 0.015 2 773 82 85 TYR HD1 H 6.751 0.006 3 774 82 85 TYR HD2 H 6.751 0.006 3 775 82 85 TYR HE1 H 6.371 0.011 3 776 82 85 TYR HE2 H 6.371 0.011 3 777 82 85 TYR HH H 10.846 0.021 1 778 82 85 TYR C C 176.194 0.000 1 779 82 85 TYR CA C 61.166 0.032 1 780 82 85 TYR CB C 37.844 0.094 1 781 82 85 TYR CD1 C 132.920 0.142 3 782 82 85 TYR CD2 C 132.920 0.142 3 783 82 85 TYR CE1 C 119.303 0.167 3 784 82 85 TYR CE2 C 119.303 0.167 3 785 82 85 TYR N N 117.226 0.049 1 786 83 86 PHE H H 9.019 0.012 1 787 83 86 PHE HA H 4.688 0.007 1 788 83 86 PHE HB2 H 3.085 0.007 2 789 83 86 PHE HB3 H 3.648 0.002 2 790 83 86 PHE HD1 H 7.098 0.008 3 791 83 86 PHE HD2 H 7.098 0.008 3 792 83 86 PHE HE1 H 7.307 0.008 3 793 83 86 PHE HE2 H 7.307 0.008 3 794 83 86 PHE CA C 54.852 0.000 1 795 83 86 PHE CB C 37.790 0.114 1 796 83 86 PHE CD1 C 129.195 0.106 3 797 83 86 PHE CD2 C 129.195 0.106 3 798 83 86 PHE CE1 C 131.430 0.067 3 799 83 86 PHE CE2 C 131.430 0.067 3 800 83 86 PHE N N 118.470 0.068 1 801 84 87 ARG H H 8.304 0.010 1 802 84 87 ARG HA H 3.808 0.005 1 803 84 87 ARG HB2 H 1.938 0.009 2 804 84 87 ARG HB3 H 1.938 0.009 2 805 84 87 ARG HD2 H 3.260 0.006 1 806 84 87 ARG HD3 H 3.260 0.006 1 807 84 87 ARG HG2 H 1.705 0.004 2 808 84 87 ARG HG3 H 1.874 0.005 2 809 84 87 ARG C C 175.048 0.000 1 810 84 87 ARG CA C 60.218 0.041 1 811 84 87 ARG CB C 30.326 0.078 1 812 84 87 ARG CD C 43.468 0.019 1 813 84 87 ARG CG C 28.178 0.097 1 814 84 87 ARG N N 116.282 0.061 1 815 85 88 SER H H 7.594 0.006 1 816 85 88 SER HA H 4.516 0.011 1 817 85 88 SER HB2 H 3.813 0.003 2 818 85 88 SER HB3 H 3.813 0.003 2 819 85 88 SER C C 173.158 0.000 1 820 85 88 SER CA C 58.583 0.017 1 821 85 88 SER CB C 63.892 0.057 1 822 85 88 SER N N 109.588 0.054 1 823 86 89 GLY H H 7.841 0.007 1 824 86 89 GLY HA2 H 3.729 0.007 2 825 86 89 GLY HA3 H 3.274 0.005 2 826 86 89 GLY CA C 46.087 0.054 1 827 86 89 GLY N N 107.332 0.029 1 828 87 90 GLU H H 7.918 0.006 1 829 87 90 GLU HA H 4.518 0.008 1 830 87 90 GLU HB2 H 1.939 0.002 1 831 87 90 GLU HB3 H 1.939 0.002 1 832 87 90 GLU HG2 H 2.263 0.005 1 833 87 90 GLU HG3 H 2.263 0.005 1 834 87 90 GLU C C 174.071 0.000 1 835 87 90 GLU CA C 55.935 0.059 1 836 87 90 GLU CB C 30.539 0.060 1 837 87 90 GLU CG C 36.247 0.005 1 838 87 90 GLU N N 117.903 0.055 1 839 88 91 GLY H H 7.548 0.010 1 840 88 91 GLY HA2 H 3.182 0.010 2 841 88 91 GLY HA3 H 4.985 0.002 2 842 88 91 GLY C C 181.585 0.000 1 843 88 91 GLY CA C 45.469 0.112 1 844 88 91 GLY N N 102.731 0.051 1 845 89 92 PHE H H 8.143 0.010 1 846 89 92 PHE HA H 5.167 0.010 1 847 89 92 PHE HB2 H 2.432 0.006 2 848 89 92 PHE HB3 H 2.677 0.005 2 849 89 92 PHE HD1 H 6.858 0.009 3 850 89 92 PHE HD2 H 6.858 0.009 3 851 89 92 PHE HE1 H 6.720 0.007 3 852 89 92 PHE HE2 H 6.720 0.007 3 853 89 92 PHE HZ H 7.373 0.011 1 854 89 92 PHE C C 171.539 0.000 1 855 89 92 PHE CA C 57.111 0.058 1 856 89 92 PHE CB C 42.639 0.147 1 857 89 92 PHE CD1 C 132.231 0.082 3 858 89 92 PHE CD2 C 132.231 0.082 3 859 89 92 PHE CE1 C 130.657 0.159 3 860 89 92 PHE CE2 C 130.657 0.159 3 861 89 92 PHE CZ C 129.129 0.025 1 862 89 92 PHE N N 119.208 0.071 1 863 90 93 LEU H H 8.524 0.019 1 864 90 93 LEU HA H 4.781 0.006 1 865 90 93 LEU HB2 H 1.907 0.009 2 866 90 93 LEU HB3 H 0.679 0.010 2 867 90 93 LEU HD1 H 0.452 0.003 2 868 90 93 LEU HD2 H -0.259 0.005 2 869 90 93 LEU HG H 1.104 0.006 1 870 90 93 LEU C C 171.230 0.000 1 871 90 93 LEU CA C 53.241 0.092 1 872 90 93 LEU CB C 40.960 0.120 1 873 90 93 LEU CD1 C 26.132 0.051 2 874 90 93 LEU CD2 C 25.502 0.020 2 875 90 93 LEU CG C 25.791 0.074 1 876 90 93 LEU N N 123.152 0.093 1 877 91 94 LEU H H 8.483 0.005 1 878 91 94 LEU HA H 4.817 0.011 1 879 91 94 LEU HB2 H 1.943 0.004 2 880 91 94 LEU HB3 H 1.149 0.005 2 881 91 94 LEU HD1 H 0.765 0.006 2 882 91 94 LEU HD2 H 0.740 0.005 2 883 91 94 LEU HG H 1.599 0.015 1 884 91 94 LEU C C 171.377 0.000 1 885 91 94 LEU CA C 53.233 0.007 1 886 91 94 LEU CB C 42.999 0.044 1 887 91 94 LEU CD1 C 26.656 0.034 2 888 91 94 LEU CD2 C 25.024 0.088 2 889 91 94 LEU CG C 27.500 0.000 1 890 91 94 LEU N N 127.056 0.017 1 891 92 95 VAL H H 9.198 0.005 1 892 92 95 VAL HA H 5.014 0.009 1 893 92 95 VAL HB H 1.617 0.011 1 894 92 95 VAL HG1 H 0.667 0.007 2 895 92 95 VAL HG2 H 0.531 0.007 2 896 92 95 VAL C C 172.938 0.000 1 897 92 95 VAL CA C 60.714 0.054 1 898 92 95 VAL CB C 33.264 0.093 1 899 92 95 VAL CG1 C 21.547 0.097 2 900 92 95 VAL CG2 C 22.538 0.016 2 901 92 95 VAL N N 125.804 0.017 1 902 93 96 PHE H H 9.234 0.006 1 903 93 96 PHE HA H 4.852 0.004 1 904 93 96 PHE HB2 H 3.475 0.014 2 905 93 96 PHE HB3 H 2.735 0.012 2 906 93 96 PHE HD1 H 7.200 0.007 3 907 93 96 PHE HD2 H 7.200 0.007 3 908 93 96 PHE HE1 H 7.420 0.009 3 909 93 96 PHE HE2 H 7.420 0.009 3 910 93 96 PHE HZ H 6.860 0.004 1 911 93 96 PHE CA C 55.804 0.000 1 912 93 96 PHE CB C 40.640 0.050 1 913 93 96 PHE CD1 C 132.821 0.142 3 914 93 96 PHE CD2 C 132.821 0.142 3 915 93 96 PHE CE1 C 132.116 0.044 3 916 93 96 PHE CE2 C 132.116 0.044 3 917 93 96 PHE N N 122.578 0.053 1 918 94 97 SER H H 8.777 0.009 1 919 94 97 SER HA H 4.856 0.004 1 920 94 97 SER HB2 H 3.754 0.010 2 921 94 97 SER HB3 H 3.497 0.010 2 922 94 97 SER C C 175.150 0.000 1 923 94 97 SER CA C 54.359 0.000 1 924 94 97 SER CB C 64.723 0.092 1 925 94 97 SER N N 112.017 0.054 1 926 95 98 ILE H H 8.830 0.005 1 927 95 98 ILE HA H 4.082 0.007 1 928 95 98 ILE HB H 2.001 0.008 1 929 95 98 ILE HD1 H 0.466 0.004 1 930 95 98 ILE HG12 H 1.047 0.009 2 931 95 98 ILE HG13 H 0.832 0.017 2 932 95 98 ILE HG2 H 0.764 0.006 1 933 95 98 ILE C C 174.520 0.000 1 934 95 98 ILE CA C 64.406 0.060 1 935 95 98 ILE CB C 38.549 0.061 1 936 95 98 ILE CD1 C 15.476 0.043 1 937 95 98 ILE CG1 C 26.618 0.037 1 938 95 98 ILE CG2 C 18.643 0.060 1 939 95 98 ILE N N 121.564 0.075 1 940 96 99 THR H H 8.164 0.005 1 941 96 99 THR HA H 4.475 0.009 1 942 96 99 THR HB H 4.483 0.008 1 943 96 99 THR HG1 H 4.708 0.016 1 944 96 99 THR HG2 H 0.972 0.004 1 945 96 99 THR C C 171.337 0.000 1 946 96 99 THR CA C 61.807 0.049 1 947 96 99 THR CB C 68.784 0.098 1 948 96 99 THR CG2 C 24.399 0.078 1 949 96 99 THR N N 110.809 0.065 1 950 97 100 GLU H H 7.663 0.003 1 951 97 100 GLU HA H 4.916 0.003 1 952 97 100 GLU HB2 H 1.774 0.004 2 953 97 100 GLU HB3 H 2.135 0.005 2 954 97 100 GLU HG2 H 2.159 0.005 2 955 97 100 GLU HG3 H 2.326 0.004 2 956 97 100 GLU C C 174.702 0.000 1 957 97 100 GLU CA C 54.189 0.033 1 958 97 100 GLU CB C 32.168 0.064 1 959 97 100 GLU CG C 36.200 0.051 1 960 97 100 GLU N N 120.589 0.040 1 961 98 101 HIS H H 10.030 0.009 1 962 98 101 HIS HA H 3.957 0.005 1 963 98 101 HIS HB2 H 3.259 0.005 2 964 98 101 HIS HB3 H 3.282 0.008 2 965 98 101 HIS HD2 H 7.359 0.007 1 966 98 101 HIS HE1 H 8.273 0.004 1 967 98 101 HIS C C 174.976 0.000 1 968 98 101 HIS CA C 61.858 0.053 1 969 98 101 HIS CB C 28.385 0.050 1 970 98 101 HIS CD2 C 120.178 0.036 1 971 98 101 HIS CE1 C 136.590 0.006 1 972 98 101 HIS N N 130.794 0.093 1 973 99 102 GLU H H 9.854 0.005 1 974 99 102 GLU HA H 4.284 0.003 1 975 99 102 GLU HB2 H 2.054 0.008 2 976 99 102 GLU HB3 H 2.054 0.008 2 977 99 102 GLU HG2 H 2.422 0.005 2 978 99 102 GLU HG3 H 2.422 0.005 2 979 99 102 GLU C C 176.421 0.000 1 980 99 102 GLU CA C 59.643 0.061 1 981 99 102 GLU CB C 29.063 0.077 1 982 99 102 GLU CG C 36.817 0.047 1 983 99 102 GLU N N 118.497 0.043 1 984 100 103 SER H H 7.567 0.006 1 985 100 103 SER HA H 4.496 0.008 1 986 100 103 SER HB2 H 4.246 0.006 1 987 100 103 SER HB3 H 4.246 0.006 1 988 100 103 SER HG H 6.111 0.027 1 989 100 103 SER C C 173.852 0.000 1 990 100 103 SER CA C 61.187 0.020 1 991 100 103 SER CB C 63.651 0.022 1 992 100 103 SER N N 115.501 0.047 1 993 101 104 PHE H H 7.236 0.007 1 994 101 104 PHE HA H 3.826 0.006 1 995 101 104 PHE HB2 H 2.726 0.016 2 996 101 104 PHE HB3 H 2.421 0.011 2 997 101 104 PHE HD1 H 5.592 0.004 3 998 101 104 PHE HD2 H 5.592 0.004 3 999 101 104 PHE HE1 H 6.699 0.005 3 1000 101 104 PHE HE2 H 6.699 0.005 3 1001 101 104 PHE HZ H 6.572 0.006 1 1002 101 104 PHE C C 176.388 0.000 1 1003 101 104 PHE CA C 59.795 0.043 1 1004 101 104 PHE CB C 39.328 0.075 1 1005 101 104 PHE CD1 C 131.323 0.037 3 1006 101 104 PHE CD2 C 131.323 0.037 3 1007 101 104 PHE CE1 C 130.152 0.059 3 1008 101 104 PHE CE2 C 130.152 0.059 3 1009 101 104 PHE CZ C 128.409 0.042 1 1010 101 104 PHE N N 125.003 0.073 1 1011 102 105 THR H H 8.326 0.005 1 1012 102 105 THR HA H 3.480 0.003 1 1013 102 105 THR HB H 4.151 0.004 1 1014 102 105 THR HG2 H 1.140 0.004 1 1015 102 105 THR C C 175.354 0.000 1 1016 102 105 THR CA C 66.056 0.034 1 1017 102 105 THR CB C 67.750 0.060 1 1018 102 105 THR CG2 C 22.618 0.032 1 1019 102 105 THR N N 117.946 0.039 1 1020 103 106 ALA H H 7.664 0.008 1 1021 103 106 ALA HA H 4.135 0.009 1 1022 103 106 ALA HB H 1.595 0.004 1 1023 103 106 ALA C C 177.214 0.000 1 1024 103 106 ALA CA C 54.723 0.076 1 1025 103 106 ALA CB C 18.554 0.049 1 1026 103 106 ALA N N 121.808 0.040 1 1027 104 107 THR H H 7.447 0.004 1 1028 104 107 THR HA H 4.102 0.017 1 1029 104 107 THR HB H 4.230 0.004 1 1030 104 107 THR HG1 H 4.437 0.007 1 1031 104 107 THR HG2 H 1.597 0.003 1 1032 104 107 THR C C 174.084 0.000 1 1033 104 107 THR CA C 66.678 0.030 1 1034 104 107 THR CB C 68.994 0.034 1 1035 104 107 THR CG2 C 23.016 0.042 1 1036 104 107 THR N N 108.241 0.064 1 1037 105 108 ALA H H 7.040 0.003 1 1038 105 108 ALA HA H 4.100 0.004 1 1039 105 108 ALA HB H 1.588 0.004 1 1040 105 108 ALA C C 177.651 0.000 1 1041 105 108 ALA CA C 55.468 0.038 1 1042 105 108 ALA CB C 18.544 0.053 1 1043 105 108 ALA N N 122.366 0.046 1 1044 106 109 GLU H H 7.289 0.004 1 1045 106 109 GLU HA H 4.013 0.007 1 1046 106 109 GLU HB2 H 1.916 0.007 2 1047 106 109 GLU HB3 H 1.800 0.008 2 1048 106 109 GLU HG2 H 2.061 0.002 2 1049 106 109 GLU HG3 H 2.061 0.002 2 1050 106 109 GLU C C 177.045 0.000 1 1051 106 109 GLU CA C 58.561 0.035 1 1052 106 109 GLU CB C 28.887 0.059 1 1053 106 109 GLU CG C 35.831 0.045 1 1054 106 109 GLU N N 118.635 0.033 1 1055 107 110 PHE H H 7.567 0.004 1 1056 107 110 PHE HA H 4.201 0.007 1 1057 107 110 PHE HB2 H 2.767 0.003 2 1058 107 110 PHE HB3 H 2.767 0.003 2 1059 107 110 PHE HD1 H 7.150 0.010 3 1060 107 110 PHE HD2 H 7.150 0.010 3 1061 107 110 PHE HE1 H 7.343 0.001 3 1062 107 110 PHE HE2 H 7.343 0.001 3 1063 107 110 PHE C C 175.540 0.000 1 1064 107 110 PHE CA C 61.950 0.027 1 1065 107 110 PHE CB C 39.666 0.056 1 1066 107 110 PHE CD1 C 131.298 0.048 3 1067 107 110 PHE CD2 C 131.298 0.048 3 1068 107 110 PHE CE1 C 131.456 0.034 3 1069 107 110 PHE CE2 C 131.456 0.034 3 1070 107 110 PHE N N 117.428 0.029 1 1071 108 111 ARG H H 8.247 0.006 1 1072 108 111 ARG HA H 3.365 0.007 1 1073 108 111 ARG HB2 H 0.837 0.016 2 1074 108 111 ARG HB3 H 0.839 0.010 2 1075 108 111 ARG HD2 H 0.875 0.005 2 1076 108 111 ARG HD3 H 1.115 0.004 2 1077 108 111 ARG HE H 6.777 0.004 1 1078 108 111 ARG HG2 H 0.542 0.008 2 1079 108 111 ARG HG3 H 1.190 0.011 2 1080 108 111 ARG HH11 H 6.381 0.007 1 1081 108 111 ARG HH12 H 6.388 0.000 1 1082 108 111 ARG HH21 H 6.381 0.007 1 1083 108 111 ARG HH22 H 6.388 0.000 1 1084 108 111 ARG C C 174.443 0.000 1 1085 108 111 ARG CA C 59.999 0.069 1 1086 108 111 ARG CB C 28.293 0.036 1 1087 108 111 ARG CD C 41.427 0.059 1 1088 108 111 ARG CG C 27.818 0.014 1 1089 108 111 ARG N N 117.377 0.017 1 1090 108 111 ARG NE N 82.749 0.026 1 1091 109 112 GLU H H 7.460 0.008 1 1092 109 112 GLU HA H 3.662 0.005 1 1093 109 112 GLU HB2 H 2.016 0.018 2 1094 109 112 GLU HB3 H 1.965 0.008 2 1095 109 112 GLU HG2 H 2.196 0.017 2 1096 109 112 GLU HG3 H 2.249 0.010 2 1097 109 112 GLU C C 176.680 0.000 1 1098 109 112 GLU CA C 59.368 0.035 1 1099 109 112 GLU CB C 29.003 0.018 1 1100 109 112 GLU CG C 35.970 0.035 1 1101 109 112 GLU N N 116.614 0.041 1 1102 110 113 GLN H H 7.631 0.011 1 1103 110 113 GLN HA H 3.939 0.007 1 1104 110 113 GLN HB2 H 2.332 0.009 2 1105 110 113 GLN HB3 H 2.181 0.005 2 1106 110 113 GLN HE21 H 6.363 0.005 1 1107 110 113 GLN HE22 H 7.463 0.006 1 1108 110 113 GLN HG2 H 2.429 0.013 2 1109 110 113 GLN HG3 H 2.499 0.007 2 1110 110 113 GLN C C 176.171 0.000 1 1111 110 113 GLN CA C 58.991 0.089 1 1112 110 113 GLN CB C 27.863 0.019 1 1113 110 113 GLN CG C 33.047 0.045 1 1114 110 113 GLN N N 118.243 0.091 1 1115 110 113 GLN NE2 N 110.349 0.080 1 1116 111 114 ILE H H 7.780 0.007 1 1117 111 114 ILE HA H 2.987 0.007 1 1118 111 114 ILE HB H 1.279 0.010 1 1119 111 114 ILE HD1 H -0.041 0.004 1 1120 111 114 ILE HG12 H 1.188 0.011 2 1121 111 114 ILE HG13 H -0.673 0.010 2 1122 111 114 ILE HG2 H -0.441 0.005 1 1123 111 114 ILE C C 174.643 0.000 1 1124 111 114 ILE CA C 65.761 0.094 1 1125 111 114 ILE CB C 37.972 0.054 1 1126 111 114 ILE CD1 C 14.796 0.038 1 1127 111 114 ILE CG1 C 28.054 0.101 1 1128 111 114 ILE CG2 C 15.984 0.037 1 1129 111 114 ILE N N 120.104 0.037 1 1130 112 115 LEU H H 7.876 0.011 1 1131 112 115 LEU HA H 3.532 0.005 1 1132 112 115 LEU HB2 H 1.511 0.008 2 1133 112 115 LEU HB3 H 1.283 0.006 2 1134 112 115 LEU HD1 H 0.533 0.006 2 1135 112 115 LEU HD2 H 0.481 0.008 2 1136 112 115 LEU HG H 1.511 0.005 1 1137 112 115 LEU C C 175.400 0.000 1 1138 112 115 LEU CA C 57.887 0.018 1 1139 112 115 LEU CB C 40.733 0.038 1 1140 112 115 LEU CD1 C 22.499 0.017 2 1141 112 115 LEU CD2 C 24.191 0.031 2 1142 112 115 LEU CG C 27.425 0.059 1 1143 112 115 LEU N N 116.747 0.089 1 1144 113 116 ARG H H 7.664 0.005 1 1145 113 116 ARG HA H 3.993 0.004 1 1146 113 116 ARG HB2 H 1.837 0.002 2 1147 113 116 ARG HB3 H 1.837 0.002 2 1148 113 116 ARG HD2 H 3.154 0.005 2 1149 113 116 ARG HD3 H 3.154 0.005 2 1150 113 116 ARG HG2 H 1.620 0.007 2 1151 113 116 ARG HG3 H 1.512 0.008 2 1152 113 116 ARG C C 176.719 0.000 1 1153 113 116 ARG CA C 58.995 0.128 1 1154 113 116 ARG CB C 30.315 0.061 1 1155 113 116 ARG CD C 43.480 0.105 1 1156 113 116 ARG CG C 27.316 0.046 1 1157 113 116 ARG N N 117.116 0.041 1 1158 114 117 VAL H H 7.717 0.006 1 1159 114 117 VAL HA H 3.975 0.002 1 1160 114 117 VAL HB H 2.192 0.005 1 1161 114 117 VAL HG1 H 1.170 0.005 2 1162 114 117 VAL HG2 H 1.077 0.011 2 1163 114 117 VAL C C 175.351 0.000 1 1164 114 117 VAL CA C 64.532 0.077 1 1165 114 117 VAL CB C 31.995 0.054 1 1166 114 117 VAL CG1 C 22.184 0.065 2 1167 114 117 VAL CG2 C 21.816 0.079 2 1168 114 117 VAL N N 116.195 0.071 1 1169 115 118 LYS H H 7.854 0.007 1 1170 115 118 LYS HA H 4.569 0.010 1 1171 115 118 LYS HB2 H 1.639 0.009 2 1172 115 118 LYS HB3 H 1.936 0.009 2 1173 115 118 LYS HD2 H 1.776 0.014 2 1174 115 118 LYS HD3 H 1.802 0.010 2 1175 115 118 LYS HE2 H 3.088 0.008 2 1176 115 118 LYS HE3 H 3.222 0.005 2 1177 115 118 LYS HG2 H 1.453 0.004 2 1178 115 118 LYS HG3 H 1.282 0.016 2 1179 115 118 LYS C C 174.194 0.000 1 1180 115 118 LYS CA C 54.210 0.002 1 1181 115 118 LYS CB C 30.360 0.082 1 1182 115 118 LYS CD C 28.473 0.059 1 1183 115 118 LYS CE C 42.110 0.145 1 1184 115 118 LYS CG C 24.038 0.076 1 1185 115 118 LYS N N 120.034 0.028 1 1186 116 119 ALA H H 7.011 0.004 1 1187 116 119 ALA HA H 4.037 0.002 1 1188 116 119 ALA HB H 1.420 0.002 1 1189 116 119 ALA C C 175.986 0.000 1 1190 116 119 ALA CA C 54.613 0.079 1 1191 116 119 ALA CB C 18.957 0.013 1 1192 116 119 ALA N N 120.860 0.029 1 1193 117 120 GLU H H 8.737 0.004 1 1194 117 120 GLU HA H 4.196 0.005 1 1195 117 120 GLU HB2 H 2.101 0.006 2 1196 117 120 GLU HB3 H 1.920 0.009 2 1197 117 120 GLU HG2 H 2.176 0.010 2 1198 117 120 GLU HG3 H 2.181 0.006 2 1199 117 120 GLU C C 174.206 0.000 1 1200 117 120 GLU CA C 56.891 0.031 1 1201 117 120 GLU CB C 29.472 0.069 1 1202 117 120 GLU CG C 36.404 0.079 1 1203 117 120 GLU N N 115.564 0.035 1 1204 118 121 GLU H H 7.920 0.004 1 1205 118 121 GLU HA H 4.310 0.005 1 1206 118 121 GLU HB2 H 1.930 0.007 2 1207 118 121 GLU HB3 H 1.930 0.007 2 1208 118 121 GLU HG2 H 2.180 0.004 2 1209 118 121 GLU HG3 H 2.178 0.005 2 1210 118 121 GLU C C 173.191 0.000 1 1211 118 121 GLU CA C 55.703 0.049 1 1212 118 121 GLU CB C 30.577 0.028 1 1213 118 121 GLU CG C 36.308 0.050 1 1214 118 121 GLU N N 119.444 0.100 1 1215 119 122 ASP H H 8.306 0.003 1 1216 119 122 ASP HA H 4.330 0.013 1 1217 119 122 ASP HB2 H 2.612 0.003 2 1218 119 122 ASP HB3 H 2.612 0.003 2 1219 119 122 ASP C C 173.520 0.000 1 1220 119 122 ASP CA C 55.177 0.160 1 1221 119 122 ASP CB C 41.646 0.044 1 1222 119 122 ASP N N 120.581 0.071 1 1223 120 123 LYS H H 8.021 0.006 1 1224 120 123 LYS HA H 4.288 0.004 1 1225 120 123 LYS HB2 H 1.678 0.006 2 1226 120 123 LYS HB3 H 1.678 0.006 2 1227 120 123 LYS HD2 H 1.616 0.005 2 1228 120 123 LYS HD3 H 1.616 0.005 2 1229 120 123 LYS HE2 H 2.936 0.001 2 1230 120 123 LYS HE3 H 2.936 0.001 2 1231 120 123 LYS HG2 H 1.267 0.003 2 1232 120 123 LYS HG3 H 1.267 0.003 2 1233 120 123 LYS C C 172.946 0.000 1 1234 120 123 LYS CA C 55.556 0.037 1 1235 120 123 LYS CB C 33.211 0.020 1 1236 120 123 LYS CD C 28.982 0.009 1 1237 120 123 LYS CE C 42.186 0.007 1 1238 120 123 LYS CG C 24.728 0.024 1 1239 120 123 LYS N N 119.200 0.029 1 1240 121 124 ILE H H 8.307 0.007 1 1241 121 124 ILE HA H 4.384 0.010 1 1242 121 124 ILE HB H 1.597 0.006 1 1243 121 124 ILE HD1 H 0.682 0.005 1 1244 121 124 ILE HG12 H 1.252 0.004 2 1245 121 124 ILE HG13 H 0.983 0.006 2 1246 121 124 ILE HG2 H 0.710 0.004 1 1247 121 124 ILE CA C 57.608 0.058 1 1248 121 124 ILE CB C 39.549 0.066 1 1249 121 124 ILE CD1 C 14.274 0.032 1 1250 121 124 ILE CG1 C 27.880 0.036 1 1251 121 124 ILE CG2 C 17.849 0.069 1 1252 121 124 ILE N N 125.195 0.009 1 1253 122 125 PRO HA H 4.395 0.008 1 1254 122 125 PRO HB2 H 1.808 0.001 2 1255 122 125 PRO HB3 H 2.218 0.000 2 1256 122 125 PRO HD2 H 3.780 0.005 2 1257 122 125 PRO HD3 H 3.608 0.004 2 1258 122 125 PRO HG2 H 1.928 0.004 2 1259 122 125 PRO HG3 H 1.929 0.008 2 1260 122 125 PRO C C 172.494 0.000 1 1261 122 125 PRO CA C 63.723 0.050 1 1262 122 125 PRO CB C 32.323 0.000 1 1263 122 125 PRO CD C 50.961 0.048 1 1264 122 125 PRO CG C 27.936 0.000 1 1265 123 126 LEU H H 7.929 0.005 1 1266 123 126 LEU HA H 5.475 0.008 1 1267 123 126 LEU HB2 H 1.634 0.005 2 1268 123 126 LEU HB3 H 1.539 0.012 2 1269 123 126 LEU HD1 H 0.593 0.009 2 1270 123 126 LEU HD2 H 0.671 0.008 2 1271 123 126 LEU HG H 1.624 0.004 1 1272 123 126 LEU C C 171.990 0.000 1 1273 123 126 LEU CA C 55.024 0.046 1 1274 123 126 LEU CB C 45.668 0.045 1 1275 123 126 LEU CD1 C 26.303 0.052 2 1276 123 126 LEU CD2 C 25.871 0.073 2 1277 123 126 LEU CG C 26.878 0.118 1 1278 123 126 LEU N N 127.899 0.028 1 1279 124 127 LEU H H 8.238 0.007 1 1280 124 127 LEU HA H 4.650 0.005 1 1281 124 127 LEU HB2 H 1.313 0.005 2 1282 124 127 LEU HB3 H 1.460 0.002 2 1283 124 127 LEU HD1 H 0.670 0.007 2 1284 124 127 LEU HD2 H 0.748 0.009 2 1285 124 127 LEU HG H 1.617 0.003 1 1286 124 127 LEU C C 172.275 0.000 1 1287 124 127 LEU CA C 55.860 0.037 1 1288 124 127 LEU CB C 46.476 0.021 1 1289 124 127 LEU CD1 C 26.009 0.086 2 1290 124 127 LEU CD2 C 26.100 0.050 2 1291 124 127 LEU CG C 28.993 0.012 1 1292 124 127 LEU N N 125.544 0.059 1 1293 125 128 VAL H H 8.297 0.007 1 1294 125 128 VAL HA H 4.916 0.006 1 1295 125 128 VAL HB H 2.314 0.004 1 1296 125 128 VAL HG1 H 1.409 0.006 2 1297 125 128 VAL HG2 H 1.224 0.004 2 1298 125 128 VAL C C 170.785 0.000 1 1299 125 128 VAL CA C 62.200 0.068 1 1300 125 128 VAL CB C 32.610 0.042 1 1301 125 128 VAL CG1 C 22.121 0.043 2 1302 125 128 VAL CG2 C 22.973 0.048 2 1303 125 128 VAL N N 124.427 0.028 1 1304 126 129 VAL H H 9.138 0.009 1 1305 126 129 VAL HA H 4.845 0.011 1 1306 126 129 VAL HB H 1.728 0.006 1 1307 126 129 VAL HG1 H 0.547 0.008 2 1308 126 129 VAL HG2 H 0.656 0.005 2 1309 126 129 VAL C C 171.620 0.000 1 1310 126 129 VAL CA C 60.050 0.020 1 1311 126 129 VAL CB C 34.895 0.030 1 1312 126 129 VAL CG1 C 22.562 0.022 2 1313 126 129 VAL CG2 C 23.509 0.091 2 1314 126 129 VAL N N 128.652 0.053 1 1315 127 130 GLY H H 8.257 0.004 1 1316 127 130 GLY HA2 H 2.697 0.009 2 1317 127 130 GLY HA3 H 2.943 0.012 2 1318 127 130 GLY CA C 44.952 0.082 1 1319 127 130 GLY N N 114.819 0.087 1 1320 128 131 ASN H H 8.690 0.009 1 1321 128 131 ASN HA H 5.477 0.008 1 1322 128 131 ASN HB2 H 2.113 0.008 2 1323 128 131 ASN HB3 H 2.595 0.006 2 1324 128 131 ASN HD21 H 7.543 0.004 1 1325 128 131 ASN HD22 H 8.785 0.006 1 1326 128 131 ASN C C 171.921 0.000 1 1327 128 131 ASN CA C 51.440 0.070 1 1328 128 131 ASN CB C 40.947 0.085 1 1329 128 131 ASN N N 121.537 0.046 1 1330 128 131 ASN ND2 N 120.999 0.034 1 1331 129 132 LYS H H 7.197 0.007 1 1332 129 132 LYS HA H 4.147 0.013 1 1333 129 132 LYS HB2 H 2.534 0.008 2 1334 129 132 LYS HB3 H 1.422 0.005 2 1335 129 132 LYS HD2 H 0.861 0.006 1 1336 129 132 LYS HD3 H 0.861 0.006 1 1337 129 132 LYS C C 175.700 0.000 1 1338 129 132 LYS CA C 57.487 0.091 1 1339 129 132 LYS CB C 28.962 0.090 1 1340 129 132 LYS CD C 26.650 0.069 1 1341 129 132 LYS N N 110.605 0.087 1 1342 130 133 SER H H 9.154 0.003 1 1343 130 133 SER HA H 3.781 0.005 1 1344 130 133 SER HB2 H 3.498 0.004 2 1345 130 133 SER HB3 H 3.966 0.005 2 1346 130 133 SER C C 172.165 0.000 1 1347 130 133 SER CA C 60.625 0.097 1 1348 130 133 SER CB C 62.801 0.078 1 1349 130 133 SER N N 114.308 0.047 1 1350 131 134 ASP H H 8.654 0.005 1 1351 131 134 ASP HA H 4.471 0.007 1 1352 131 134 ASP HB2 H 2.614 0.005 2 1353 131 134 ASP HB3 H 2.541 0.012 2 1354 131 134 ASP C C 173.879 0.000 1 1355 131 134 ASP CA C 54.805 0.017 1 1356 131 134 ASP CB C 40.133 0.032 1 1357 131 134 ASP N N 116.742 0.044 1 1358 132 135 LEU H H 8.012 0.003 1 1359 132 135 LEU HA H 4.661 0.004 1 1360 132 135 LEU HB2 H 1.281 0.009 2 1361 132 135 LEU HB3 H 1.830 0.006 2 1362 132 135 LEU HD1 H 0.652 0.004 2 1363 132 135 LEU HD2 H 0.864 0.005 2 1364 132 135 LEU HG H 1.449 0.004 1 1365 132 135 LEU C C 174.303 0.000 1 1366 132 135 LEU CA C 53.230 0.052 1 1367 132 135 LEU CB C 39.945 0.080 1 1368 132 135 LEU CD1 C 22.589 0.069 2 1369 132 135 LEU CD2 C 26.698 0.037 2 1370 132 135 LEU CG C 25.727 0.117 1 1371 132 135 LEU N N 122.958 0.089 1 1372 133 136 GLU H H 6.617 0.002 1 1373 133 136 GLU HA H 3.674 0.007 1 1374 133 136 GLU HB2 H 2.154 0.007 2 1375 133 136 GLU HB3 H 1.816 0.005 2 1376 133 136 GLU HG2 H 2.383 0.004 2 1377 133 136 GLU HG3 H 2.064 0.009 2 1378 133 136 GLU C C 175.812 0.000 1 1379 133 136 GLU CA C 59.358 0.026 1 1380 133 136 GLU CB C 30.180 0.061 1 1381 133 136 GLU CG C 34.502 0.066 1 1382 133 136 GLU N N 119.289 0.062 1 1383 134 137 GLU H H 9.122 0.003 1 1384 134 137 GLU HA H 4.110 0.006 1 1385 134 137 GLU HB2 H 1.984 0.004 2 1386 134 137 GLU HB3 H 1.984 0.004 2 1387 134 137 GLU HG2 H 2.181 0.019 2 1388 134 137 GLU HG3 H 2.250 0.026 2 1389 134 137 GLU C C 174.709 0.000 1 1390 134 137 GLU CA C 58.722 0.018 1 1391 134 137 GLU CB C 28.919 0.047 1 1392 134 137 GLU CG C 36.223 0.052 1 1393 134 137 GLU N N 116.893 0.066 1 1394 135 138 ARG H H 7.914 0.004 1 1395 135 138 ARG HA H 4.506 0.003 1 1396 135 138 ARG HB2 H 1.629 0.013 2 1397 135 138 ARG HB3 H 2.219 0.010 2 1398 135 138 ARG HD2 H 3.156 0.004 2 1399 135 138 ARG HD3 H 3.156 0.004 2 1400 135 138 ARG HG2 H 1.554 0.006 2 1401 135 138 ARG HG3 H 1.554 0.006 2 1402 135 138 ARG C C 173.197 0.000 1 1403 135 138 ARG CA C 54.144 0.021 1 1404 135 138 ARG CB C 30.356 0.073 1 1405 135 138 ARG CD C 43.685 0.031 1 1406 135 138 ARG CG C 27.211 0.032 1 1407 135 138 ARG N N 117.314 0.094 1 1408 136 139 ARG H H 7.408 0.006 1 1409 136 139 ARG HA H 3.459 0.005 1 1410 136 139 ARG HB2 H 1.954 0.008 2 1411 136 139 ARG HB3 H 1.550 0.006 2 1412 136 139 ARG HD2 H 2.853 0.009 2 1413 136 139 ARG HD3 H 3.569 0.001 2 1414 136 139 ARG HE H 8.160 0.014 1 1415 136 139 ARG HG2 H 1.090 0.000 2 1416 136 139 ARG HG3 H 1.287 0.007 2 1417 136 139 ARG C C 174.474 0.000 1 1418 136 139 ARG CA C 58.810 0.085 1 1419 136 139 ARG CB C 31.769 0.056 1 1420 136 139 ARG CD C 43.519 0.082 1 1421 136 139 ARG N N 120.315 0.069 1 1422 136 139 ARG NE N 79.979 0.072 1 1423 137 140 GLN H H 9.524 0.004 1 1424 137 140 GLN HA H 4.542 0.004 1 1425 137 140 GLN HB2 H 1.457 0.009 2 1426 137 140 GLN HB3 H 1.457 0.009 2 1427 137 140 GLN HE21 H 6.976 0.002 1 1428 137 140 GLN HE22 H 7.369 0.002 1 1429 137 140 GLN HG2 H 2.452 0.004 2 1430 137 140 GLN HG3 H 2.650 0.005 2 1431 137 140 GLN C C 172.552 0.000 1 1432 137 140 GLN CA C 55.103 0.011 1 1433 137 140 GLN CB C 32.550 0.041 1 1434 137 140 GLN CG C 33.968 0.049 1 1435 137 140 GLN N N 123.915 0.062 1 1436 137 140 GLN NE2 N 110.883 0.035 1 1437 138 141 VAL H H 7.149 0.010 1 1438 138 141 VAL HA H 4.386 0.010 1 1439 138 141 VAL HB H 2.036 0.006 1 1440 138 141 VAL HG1 H -0.051 0.004 2 1441 138 141 VAL HG2 H 0.711 0.005 2 1442 138 141 VAL CA C 58.851 0.044 1 1443 138 141 VAL CB C 33.147 0.031 1 1444 138 141 VAL CG1 C 19.577 0.040 2 1445 138 141 VAL CG2 C 20.370 0.075 2 1446 138 141 VAL N N 120.645 0.051 1 1447 139 142 PRO HA H 4.377 0.004 1 1448 139 142 PRO HB2 H 1.671 0.003 2 1449 139 142 PRO HB3 H 2.376 0.004 2 1450 139 142 PRO HD2 H 3.969 0.006 2 1451 139 142 PRO HD3 H 3.767 0.006 2 1452 139 142 PRO HG2 H 1.797 0.005 2 1453 139 142 PRO HG3 H 2.015 0.004 2 1454 139 142 PRO C C 174.817 0.000 1 1455 139 142 PRO CA C 62.581 0.060 1 1456 139 142 PRO CB C 32.610 0.077 1 1457 139 142 PRO CD C 50.825 0.078 1 1458 139 142 PRO CG C 27.613 0.052 1 1459 140 143 VAL H H 8.770 0.006 1 1460 140 143 VAL HA H 3.482 0.006 1 1461 140 143 VAL HB H 1.914 0.003 1 1462 140 143 VAL HG1 H 1.167 0.008 2 1463 140 143 VAL HG2 H 0.925 0.005 2 1464 140 143 VAL C C 175.331 0.000 1 1465 140 143 VAL CA C 66.366 0.076 1 1466 140 143 VAL CB C 32.128 0.022 1 1467 140 143 VAL CG1 C 22.193 0.094 2 1468 140 143 VAL CG2 C 21.078 0.047 2 1469 140 143 VAL N N 125.730 0.035 1 1470 141 144 GLU H H 8.801 0.004 1 1471 141 144 GLU HA H 3.841 0.003 1 1472 141 144 GLU HB2 H 1.846 0.006 2 1473 141 144 GLU HB3 H 1.846 0.006 2 1474 141 144 GLU HG2 H 2.170 0.010 2 1475 141 144 GLU HG3 H 2.248 0.010 2 1476 141 144 GLU C C 176.595 0.000 1 1477 141 144 GLU CA C 59.293 0.040 1 1478 141 144 GLU CB C 28.818 0.075 1 1479 141 144 GLU CG C 36.064 0.022 1 1480 141 144 GLU N N 114.287 0.043 1 1481 142 145 GLU H H 6.968 0.004 1 1482 142 145 GLU HA H 3.794 0.005 1 1483 142 145 GLU HB2 H 1.774 0.007 1 1484 142 145 GLU HB3 H 1.774 0.007 1 1485 142 145 GLU HG2 H 1.760 0.005 2 1486 142 145 GLU HG3 H 2.133 0.004 2 1487 142 145 GLU C C 176.209 0.000 1 1488 142 145 GLU CA C 58.878 0.079 1 1489 142 145 GLU CB C 29.554 0.070 1 1490 142 145 GLU CG C 35.616 0.052 1 1491 142 145 GLU N N 120.510 0.035 1 1492 143 146 ALA H H 6.693 0.002 1 1493 143 146 ALA HA H 3.511 0.013 1 1494 143 146 ALA HB H 0.383 0.006 1 1495 143 146 ALA C C 176.304 0.000 1 1496 143 146 ALA CA C 54.619 0.082 1 1497 143 146 ALA CB C 17.638 0.038 1 1498 143 146 ALA N N 121.572 0.054 1 1499 144 147 ARG H H 8.540 0.007 1 1500 144 147 ARG HA H 3.520 0.006 1 1501 144 147 ARG HB2 H 1.686 0.012 2 1502 144 147 ARG HB3 H 1.712 0.012 2 1503 144 147 ARG HD2 H 3.158 0.010 2 1504 144 147 ARG HD3 H 3.128 0.013 2 1505 144 147 ARG HG2 H 1.753 0.031 2 1506 144 147 ARG HG3 H 1.608 0.016 2 1507 144 147 ARG C C 176.681 0.000 1 1508 144 147 ARG CA C 59.909 0.084 1 1509 144 147 ARG CB C 30.151 0.011 1 1510 144 147 ARG CD C 43.529 0.073 1 1511 144 147 ARG CG C 27.814 0.091 1 1512 144 147 ARG N N 116.860 0.045 1 1513 145 148 SER H H 7.660 0.009 1 1514 145 148 SER HA H 4.054 0.005 1 1515 145 148 SER HB2 H 3.821 0.009 2 1516 145 148 SER HB3 H 3.792 0.004 2 1517 145 148 SER C C 174.456 0.000 1 1518 145 148 SER CA C 61.697 0.056 1 1519 145 148 SER CB C 62.599 0.033 1 1520 145 148 SER N N 112.639 0.034 1 1521 146 149 LYS H H 7.057 0.009 1 1522 146 149 LYS HA H 3.606 0.009 1 1523 146 149 LYS HB2 H 1.495 0.009 2 1524 146 149 LYS HB3 H 1.269 0.008 2 1525 146 149 LYS HD2 H 0.938 0.019 2 1526 146 149 LYS HD3 H 0.960 0.011 2 1527 146 149 LYS HE2 H 2.335 0.006 2 1528 146 149 LYS HE3 H 2.528 0.006 2 1529 146 149 LYS HG2 H 0.433 0.010 2 1530 146 149 LYS HG3 H -0.445 0.006 2 1531 146 149 LYS C C 174.066 0.000 1 1532 146 149 LYS CA C 56.543 0.053 1 1533 146 149 LYS CB C 30.076 0.095 1 1534 146 149 LYS CD C 26.110 0.043 1 1535 146 149 LYS CE C 40.907 0.067 1 1536 146 149 LYS CG C 21.363 0.042 1 1537 146 149 LYS N N 123.421 0.042 1 1538 147 150 ALA H H 7.745 0.008 1 1539 147 150 ALA HA H 3.715 0.006 1 1540 147 150 ALA HB H 1.359 0.004 1 1541 147 150 ALA C C 177.138 0.000 1 1542 147 150 ALA CA C 55.476 0.028 1 1543 147 150 ALA CB C 17.842 0.026 1 1544 147 150 ALA N N 119.450 0.047 1 1545 148 151 GLU H H 8.166 0.005 1 1546 148 151 GLU HA H 4.069 0.006 1 1547 148 151 GLU HB2 H 2.081 0.010 2 1548 148 151 GLU HB3 H 2.002 0.009 2 1549 148 151 GLU HG2 H 2.189 0.003 2 1550 148 151 GLU HG3 H 2.366 0.005 2 1551 148 151 GLU C C 178.401 0.000 1 1552 148 151 GLU CA C 59.537 0.050 1 1553 148 151 GLU CB C 29.232 0.056 1 1554 148 151 GLU CG C 36.575 0.060 1 1555 148 151 GLU N N 116.789 0.079 1 1556 149 152 GLU H H 7.732 0.004 1 1557 149 152 GLU HA H 3.935 0.005 1 1558 149 152 GLU HB2 H 2.019 0.008 2 1559 149 152 GLU HB3 H 2.019 0.008 2 1560 149 152 GLU HG2 H 2.344 0.004 2 1561 149 152 GLU HG3 H 2.069 0.003 2 1562 149 152 GLU C C 176.644 0.000 1 1563 149 152 GLU CA C 59.466 0.047 1 1564 149 152 GLU CB C 29.109 0.025 1 1565 149 152 GLU CG C 35.999 0.017 1 1566 149 152 GLU N N 122.914 0.049 1 1567 150 153 TRP H H 7.736 0.005 1 1568 150 153 TRP HA H 4.737 0.002 1 1569 150 153 TRP HB2 H 3.354 0.006 2 1570 150 153 TRP HB3 H 3.089 0.010 2 1571 150 153 TRP HD1 H 6.808 0.010 1 1572 150 153 TRP HE1 H 9.818 0.002 1 1573 150 153 TRP HE3 H 6.921 0.005 1 1574 150 153 TRP HH2 H 6.813 0.006 1 1575 150 153 TRP HZ2 H 7.040 0.004 1 1576 150 153 TRP HZ3 H 6.607 0.005 1 1577 150 153 TRP C C 174.239 0.000 1 1578 150 153 TRP CA C 54.867 0.003 1 1579 150 153 TRP CB C 30.143 0.048 1 1580 150 153 TRP CD1 C 122.598 0.037 1 1581 150 153 TRP CE3 C 118.863 0.048 1 1582 150 153 TRP CH2 C 123.253 0.043 1 1583 150 153 TRP CZ2 C 113.632 0.051 1 1584 150 153 TRP CZ3 C 120.653 0.066 1 1585 150 153 TRP N N 118.538 0.062 1 1586 150 153 TRP NE1 N 127.032 0.065 1 1587 151 154 GLY H H 8.240 0.003 1 1588 151 154 GLY HA2 H 4.029 0.010 2 1589 151 154 GLY HA3 H 4.002 0.013 2 1590 151 154 GLY C C 172.885 0.000 1 1591 151 154 GLY CA C 46.602 0.038 1 1592 151 154 GLY N N 111.138 0.029 1 1593 152 155 VAL H H 8.236 0.008 1 1594 152 155 VAL HA H 4.983 0.004 1 1595 152 155 VAL HB H 2.693 0.004 1 1596 152 155 VAL HG1 H 1.031 0.010 2 1597 152 155 VAL HG2 H 0.980 0.010 2 1598 152 155 VAL C C 172.284 0.000 1 1599 152 155 VAL CA C 58.876 0.033 1 1600 152 155 VAL CB C 35.632 0.061 1 1601 152 155 VAL CG1 C 18.979 0.034 2 1602 152 155 VAL CG2 C 22.668 0.082 2 1603 152 155 VAL N N 112.397 0.055 1 1604 153 156 GLN H H 8.797 0.003 1 1605 153 156 GLN HA H 4.353 0.005 1 1606 153 156 GLN HB2 H 1.941 0.011 2 1607 153 156 GLN HB3 H 1.941 0.011 2 1608 153 156 GLN HE21 H 7.113 0.003 1 1609 153 156 GLN HE22 H 7.495 0.003 1 1610 153 156 GLN HG2 H 2.366 0.006 2 1611 153 156 GLN HG3 H 2.262 0.007 2 1612 153 156 GLN C C 171.540 0.000 1 1613 153 156 GLN CA C 55.243 0.049 1 1614 153 156 GLN CB C 30.556 0.036 1 1615 153 156 GLN CD C 178.084 0.002 1 1616 153 156 GLN CG C 34.419 0.060 1 1617 153 156 GLN N N 118.627 0.048 1 1618 153 156 GLN NE2 N 113.512 0.132 1 1619 154 157 TYR H H 8.105 0.008 1 1620 154 157 TYR HA H 5.777 0.007 1 1621 154 157 TYR HB2 H 2.563 0.007 2 1622 154 157 TYR HB3 H 2.724 0.003 2 1623 154 157 TYR HD1 H 6.854 0.004 3 1624 154 157 TYR HD2 H 6.854 0.004 3 1625 154 157 TYR HE1 H 6.660 0.009 3 1626 154 157 TYR HE2 H 6.660 0.009 3 1627 154 157 TYR HH H 11.414 0.004 1 1628 154 157 TYR C C 172.803 0.000 1 1629 154 157 TYR CA C 55.138 0.059 1 1630 154 157 TYR CB C 41.318 0.030 1 1631 154 157 TYR CD1 C 132.003 0.092 3 1632 154 157 TYR CD2 C 132.003 0.092 3 1633 154 157 TYR CE1 C 119.539 0.095 3 1634 154 157 TYR CE2 C 119.539 0.095 3 1635 154 157 TYR N N 120.150 0.064 1 1636 155 158 VAL H H 8.240 0.006 1 1637 155 158 VAL HA H 3.690 0.003 1 1638 155 158 VAL HB H 1.382 0.004 1 1639 155 158 VAL HG1 H 0.674 0.007 2 1640 155 158 VAL HG2 H 0.605 0.014 2 1641 155 158 VAL C C 170.745 0.000 1 1642 155 158 VAL CA C 60.366 0.053 1 1643 155 158 VAL CB C 36.197 0.043 1 1644 155 158 VAL CG1 C 22.111 0.031 2 1645 155 158 VAL CG2 C 22.080 0.042 2 1646 155 158 VAL N N 129.201 0.036 1 1647 156 159 GLU H H 8.182 0.009 1 1648 156 159 GLU HA H 5.119 0.005 1 1649 156 159 GLU HB2 H 1.658 0.010 2 1650 156 159 GLU HB3 H 1.658 0.010 2 1651 156 159 GLU HG2 H 2.178 0.007 2 1652 156 159 GLU HG3 H 2.178 0.007 2 1653 156 159 GLU C C 174.873 0.000 1 1654 156 159 GLU CA C 54.980 0.023 1 1655 156 159 GLU CB C 30.524 0.122 1 1656 156 159 GLU CG C 36.234 0.104 1 1657 156 159 GLU N N 122.665 0.074 1 1658 157 160 THR H H 8.826 0.012 1 1659 157 160 THR HA H 4.770 0.010 1 1660 157 160 THR HB H 3.860 0.004 1 1661 157 160 THR HG2 H 0.662 0.002 1 1662 157 160 THR C C 173.285 0.000 1 1663 157 160 THR CA C 59.609 0.022 1 1664 157 160 THR CB C 73.381 0.019 1 1665 157 160 THR CG2 C 22.939 0.082 1 1666 157 160 THR N N 114.155 0.077 1 1667 158 161 SER H H 8.031 0.007 1 1668 158 161 SER HA H 4.871 0.002 1 1669 158 161 SER HB2 H 3.737 0.004 2 1670 158 161 SER HB3 H 3.862 0.001 2 1671 158 161 SER C C 173.322 0.000 1 1672 158 161 SER CA C 57.616 0.009 1 1673 158 161 SER CB C 64.145 0.030 1 1674 158 161 SER N N 110.549 0.047 1 1675 159 162 ALA H H 9.029 0.005 1 1676 159 162 ALA HA H 3.845 0.005 1 1677 159 162 ALA HB H 1.508 0.005 1 1678 159 162 ALA C C 173.391 0.000 1 1679 159 162 ALA CA C 54.769 0.055 1 1680 159 162 ALA CB C 18.612 0.066 1 1681 159 162 ALA N N 132.038 0.081 1 1682 160 163 LYS H H 6.876 0.006 1 1683 160 163 LYS HA H 2.214 0.009 1 1684 160 163 LYS HB2 H 0.986 0.009 2 1685 160 163 LYS HB3 H 0.429 0.007 2 1686 160 163 LYS HD2 H 1.321 0.006 2 1687 160 163 LYS HD3 H 1.193 0.005 2 1688 160 163 LYS HE2 H 2.706 0.007 2 1689 160 163 LYS HE3 H 2.696 0.007 2 1690 160 163 LYS HG2 H 0.290 0.008 2 1691 160 163 LYS HG3 H 0.600 0.007 2 1692 160 163 LYS C C 174.651 0.000 1 1693 160 163 LYS CA C 58.290 0.057 1 1694 160 163 LYS CB C 34.016 0.055 1 1695 160 163 LYS CD C 29.710 0.080 1 1696 160 163 LYS CE C 42.118 0.051 1 1697 160 163 LYS CG C 24.749 0.098 1 1698 160 163 LYS N N 115.128 0.052 1 1699 161 164 THR H H 7.668 0.003 1 1700 161 164 THR HA H 4.047 0.004 1 1701 161 164 THR HB H 4.345 0.004 1 1702 161 164 THR HG1 H 5.249 0.007 1 1703 161 164 THR HG2 H 0.965 0.003 1 1704 161 164 THR C C 173.057 0.000 1 1705 161 164 THR CA C 61.351 0.052 1 1706 161 164 THR CB C 69.200 0.035 1 1707 161 164 THR CG2 C 21.242 0.082 1 1708 161 164 THR N N 105.784 0.067 1 1709 162 165 ARG H H 7.634 0.006 1 1710 162 165 ARG HA H 3.440 0.015 1 1711 162 165 ARG HB2 H 2.139 0.006 2 1712 162 165 ARG HB3 H 2.139 0.006 2 1713 162 165 ARG HD2 H 3.055 0.009 2 1714 162 165 ARG HD3 H 3.055 0.009 2 1715 162 165 ARG HE H 6.887 0.005 1 1716 162 165 ARG HG2 H 1.736 0.020 2 1717 162 165 ARG HG3 H 1.198 0.005 2 1718 162 165 ARG C C 173.434 0.000 1 1719 162 165 ARG CA C 58.552 0.098 1 1720 162 165 ARG CB C 30.197 0.062 1 1721 162 165 ARG CD C 43.251 0.030 1 1722 162 165 ARG CG C 32.266 0.048 1 1723 162 165 ARG N N 118.938 0.058 1 1724 162 165 ARG NE N 84.261 0.036 1 1725 163 166 ALA H H 7.562 0.006 1 1726 163 166 ALA HA H 4.069 0.002 1 1727 163 166 ALA HB H 1.119 0.002 1 1728 163 166 ALA C C 175.194 0.000 1 1729 163 166 ALA CA C 54.044 0.038 1 1730 163 166 ALA CB C 18.406 0.054 1 1731 163 166 ALA N N 126.151 0.031 1 1732 164 167 ASN H H 8.942 0.007 1 1733 164 167 ASN HA H 4.526 0.006 1 1734 164 167 ASN HB2 H 3.181 0.007 2 1735 164 167 ASN HB3 H 2.727 0.006 2 1736 164 167 ASN HD21 H 6.776 0.005 1 1737 164 167 ASN HD22 H 7.829 0.005 1 1738 164 167 ASN C C 171.515 0.000 1 1739 164 167 ASN CA C 54.266 0.041 1 1740 164 167 ASN CB C 37.070 0.075 1 1741 164 167 ASN N N 115.708 0.052 1 1742 164 167 ASN ND2 N 111.502 0.045 1 1743 165 168 VAL H H 7.285 0.006 1 1744 165 168 VAL HA H 3.364 0.004 1 1745 165 168 VAL HB H 1.834 0.004 1 1746 165 168 VAL HG1 H 0.742 0.003 2 1747 165 168 VAL HG2 H 1.024 0.006 2 1748 165 168 VAL C C 173.722 0.000 1 1749 165 168 VAL CA C 67.725 0.047 1 1750 165 168 VAL CB C 31.479 0.036 1 1751 165 168 VAL CG1 C 24.689 0.050 2 1752 165 168 VAL CG2 C 21.338 0.018 2 1753 165 168 VAL N N 119.506 0.062 1 1754 166 169 ASP H H 7.976 0.004 1 1755 166 169 ASP HA H 4.455 0.004 1 1756 166 169 ASP HB2 H 2.455 0.010 2 1757 166 169 ASP HB3 H 2.405 0.010 2 1758 166 169 ASP C C 177.446 0.000 1 1759 166 169 ASP CA C 58.077 0.045 1 1760 166 169 ASP CB C 39.565 0.052 1 1761 166 169 ASP N N 116.182 0.046 1 1762 167 170 LYS H H 7.666 0.003 1 1763 167 170 LYS HA H 3.865 0.012 1 1764 167 170 LYS HB2 H 1.709 0.004 2 1765 167 170 LYS HB3 H 1.469 0.007 2 1766 167 170 LYS HD2 H 1.242 0.004 2 1767 167 170 LYS HD3 H 1.554 0.002 2 1768 167 170 LYS HE2 H 2.638 0.005 2 1769 167 170 LYS HE3 H 3.041 0.003 2 1770 167 170 LYS HG2 H 1.382 0.010 2 1771 167 170 LYS HG3 H 1.382 0.009 2 1772 167 170 LYS C C 175.439 0.000 1 1773 167 170 LYS CA C 59.669 0.120 1 1774 167 170 LYS CB C 32.536 0.048 1 1775 167 170 LYS CD C 29.601 0.043 1 1776 167 170 LYS CE C 42.367 0.072 1 1777 167 170 LYS CG C 24.767 0.022 1 1778 167 170 LYS N N 117.086 0.045 1 1779 168 171 VAL H H 7.324 0.005 1 1780 168 171 VAL HA H 3.668 0.006 1 1781 168 171 VAL HB H 1.679 0.005 1 1782 168 171 VAL HG1 H 0.654 0.006 2 1783 168 171 VAL HG2 H 0.706 0.006 2 1784 168 171 VAL C C 174.452 0.000 1 1785 168 171 VAL CA C 66.043 0.037 1 1786 168 171 VAL CB C 30.197 0.047 1 1787 168 171 VAL CG1 C 18.437 0.048 2 1788 168 171 VAL CG2 C 23.798 0.067 2 1789 168 171 VAL N N 109.267 0.054 1 1790 169 172 PHE H H 6.627 0.012 1 1791 169 172 PHE HA H 3.663 0.004 1 1792 169 172 PHE HB2 H 2.149 0.008 2 1793 169 172 PHE HB3 H 1.906 0.011 2 1794 169 172 PHE HD1 H 6.746 0.015 3 1795 169 172 PHE HD2 H 6.746 0.015 3 1796 169 172 PHE HE1 H 6.721 0.009 3 1797 169 172 PHE HE2 H 6.721 0.009 3 1798 169 172 PHE C C 175.976 0.000 1 1799 169 172 PHE CA C 63.179 0.081 1 1800 169 172 PHE CB C 39.614 0.051 1 1801 169 172 PHE CD1 C 130.806 0.065 3 1802 169 172 PHE CD2 C 130.806 0.065 3 1803 169 172 PHE CE1 C 128.521 0.081 3 1804 169 172 PHE CE2 C 128.521 0.081 3 1805 169 172 PHE N N 116.803 0.049 1 1806 170 173 PHE H H 8.894 0.004 1 1807 170 173 PHE HA H 4.111 0.004 1 1808 170 173 PHE HB2 H 2.853 0.008 2 1809 170 173 PHE HB3 H 3.225 0.008 2 1810 170 173 PHE HD1 H 7.374 0.006 3 1811 170 173 PHE HD2 H 7.374 0.006 3 1812 170 173 PHE HE1 H 7.412 0.005 3 1813 170 173 PHE HE2 H 7.412 0.005 3 1814 170 173 PHE HZ H 7.280 0.004 1 1815 170 173 PHE C C 175.895 0.000 1 1816 170 173 PHE CA C 61.447 0.032 1 1817 170 173 PHE CB C 37.795 0.043 1 1818 170 173 PHE CD1 C 131.037 0.093 3 1819 170 173 PHE CD2 C 131.037 0.093 3 1820 170 173 PHE CE1 C 130.988 0.081 3 1821 170 173 PHE CE2 C 130.988 0.081 3 1822 170 173 PHE CZ C 129.645 0.082 1 1823 170 173 PHE N N 119.032 0.041 1 1824 171 174 ASP H H 9.463 0.004 1 1825 171 174 ASP HA H 4.353 0.005 1 1826 171 174 ASP HB2 H 2.688 0.010 2 1827 171 174 ASP HB3 H 2.377 0.008 2 1828 171 174 ASP C C 178.229 0.000 1 1829 171 174 ASP CA C 57.644 0.072 1 1830 171 174 ASP CB C 38.910 0.084 1 1831 171 174 ASP N N 119.786 0.058 1 1832 172 175 LEU H H 7.515 0.008 1 1833 172 175 LEU HA H 3.943 0.003 1 1834 172 175 LEU HB2 H 1.658 0.006 2 1835 172 175 LEU HB3 H 1.402 0.005 2 1836 172 175 LEU HD1 H 0.639 0.006 2 1837 172 175 LEU HD2 H 0.575 0.009 2 1838 172 175 LEU HG H 1.243 0.008 1 1839 172 175 LEU C C 176.716 0.000 1 1840 172 175 LEU CA C 57.904 0.083 1 1841 172 175 LEU CB C 41.138 0.060 1 1842 172 175 LEU CD1 C 22.303 0.047 2 1843 172 175 LEU CD2 C 28.214 0.084 2 1844 172 175 LEU CG C 26.559 0.089 1 1845 172 175 LEU N N 120.106 0.061 1 1846 173 176 MET H H 8.197 0.013 1 1847 173 176 MET HA H 3.322 0.009 1 1848 173 176 MET HB2 H 1.574 0.010 2 1849 173 176 MET HB3 H 2.363 0.005 2 1850 173 176 MET HE H 1.540 0.007 1 1851 173 176 MET HG2 H 1.834 0.005 2 1852 173 176 MET HG3 H 2.790 0.008 2 1853 173 176 MET C C 175.513 0.000 1 1854 173 176 MET CA C 61.230 0.038 1 1855 173 176 MET CB C 35.530 0.084 1 1856 173 176 MET CE C 17.656 0.033 1 1857 173 176 MET CG C 33.568 0.038 1 1858 173 176 MET N N 117.287 0.060 1 1859 174 177 ARG H H 8.222 0.008 1 1860 174 177 ARG HA H 3.648 0.006 1 1861 174 177 ARG HB2 H 1.813 0.005 1 1862 174 177 ARG HB3 H 1.813 0.005 1 1863 174 177 ARG HD2 H 3.149 0.005 2 1864 174 177 ARG HD3 H 3.113 0.013 2 1865 174 177 ARG HE H 9.083 0.009 1 1866 174 177 ARG HG2 H 1.330 0.005 2 1867 174 177 ARG HG3 H 2.091 0.004 2 1868 174 177 ARG HH12 H 6.667 0.000 1 1869 174 177 ARG HH22 H 7.046 0.000 1 1870 174 177 ARG C C 176.738 0.000 1 1871 174 177 ARG CA C 61.180 0.000 1 1872 174 177 ARG CB C 29.584 0.000 1 1873 174 177 ARG CD C 43.597 0.017 1 1874 174 177 ARG CG C 30.667 0.052 1 1875 174 177 ARG N N 117.222 0.049 1 1876 174 177 ARG NE N 115.576 0.057 1 1877 175 178 GLU H H 7.567 0.006 1 1878 175 178 GLU HA H 4.042 0.005 1 1879 175 178 GLU HB2 H 2.221 0.003 2 1880 175 178 GLU HB3 H 2.115 0.020 2 1881 175 178 GLU HG2 H 2.249 0.006 2 1882 175 178 GLU HG3 H 2.357 0.013 2 1883 175 178 GLU C C 177.731 0.000 1 1884 175 178 GLU CA C 59.958 0.017 1 1885 175 178 GLU CB C 29.878 0.091 1 1886 175 178 GLU CG C 36.022 0.105 1 1887 175 178 GLU N N 120.301 0.047 1 1888 176 179 ILE H H 8.271 0.009 1 1889 176 179 ILE HA H 3.397 0.008 1 1890 176 179 ILE HB H 1.401 0.008 1 1891 176 179 ILE HD1 H 0.525 0.008 1 1892 176 179 ILE HG12 H 1.689 0.016 2 1893 176 179 ILE HG13 H 0.705 0.013 2 1894 176 179 ILE HG2 H 0.873 0.007 1 1895 176 179 ILE C C 174.975 0.000 1 1896 176 179 ILE CA C 66.084 0.046 1 1897 176 179 ILE CB C 38.108 0.063 1 1898 176 179 ILE CD1 C 15.273 0.103 1 1899 176 179 ILE CG1 C 27.827 0.103 1 1900 176 179 ILE CG2 C 19.597 0.054 1 1901 176 179 ILE N N 121.483 0.031 1 1902 177 180 ARG H H 8.605 0.004 1 1903 177 180 ARG HA H 3.655 0.003 1 1904 177 180 ARG HB2 H 2.085 0.006 2 1905 177 180 ARG HB3 H 2.087 0.009 2 1906 177 180 ARG HD2 H 3.024 0.004 2 1907 177 180 ARG HD3 H 3.276 0.005 2 1908 177 180 ARG HE H 7.366 0.014 1 1909 177 180 ARG HG2 H 1.435 0.005 2 1910 177 180 ARG HG3 H 1.812 0.005 2 1911 177 180 ARG C C 175.571 0.000 1 1912 177 180 ARG CA C 60.313 0.017 1 1913 177 180 ARG CB C 30.362 0.088 1 1914 177 180 ARG CD C 43.744 0.027 1 1915 177 180 ARG CG C 26.569 0.034 1 1916 177 180 ARG N N 120.594 0.031 1 1917 177 180 ARG NE N 113.024 0.000 1 1918 178 181 THR H H 8.186 0.009 1 1919 178 181 THR HA H 3.789 0.004 1 1920 178 181 THR HB H 4.218 0.003 1 1921 178 181 THR HG1 H 4.704 0.000 1 1922 178 181 THR HG2 H 1.178 0.004 1 1923 178 181 THR C C 174.230 0.000 1 1924 178 181 THR CA C 66.883 0.054 1 1925 178 181 THR CB C 68.933 0.037 1 1926 178 181 THR CG2 C 21.673 0.035 1 1927 178 181 THR N N 115.217 0.042 1 1928 179 182 LYS H H 7.673 0.004 1 1929 179 182 LYS HA H 3.996 0.006 1 1930 179 182 LYS HB2 H 2.085 0.007 2 1931 179 182 LYS HB3 H 1.870 0.009 2 1932 179 182 LYS HD2 H 1.641 0.002 2 1933 179 182 LYS HD3 H 1.641 0.002 2 1934 179 182 LYS HE2 H 3.089 0.005 1 1935 179 182 LYS HE3 H 3.089 0.005 1 1936 179 182 LYS HG2 H 1.329 0.005 2 1937 179 182 LYS HG3 H 1.456 0.003 2 1938 179 182 LYS C C 177.027 0.000 1 1939 179 182 LYS CA C 59.453 0.114 1 1940 179 182 LYS CB C 32.451 0.065 1 1941 179 182 LYS CD C 30.023 0.056 1 1942 179 182 LYS CE C 42.667 0.055 1 1943 179 182 LYS CG C 24.885 0.020 1 1944 179 182 LYS N N 123.532 0.044 1 1945 180 183 LYS H H 8.443 0.007 1 1946 180 183 LYS HA H 3.971 0.010 1 1947 180 183 LYS HB2 H 1.833 0.007 2 1948 180 183 LYS HB3 H 1.834 0.006 2 1949 180 183 LYS HD2 H 1.642 0.001 2 1950 180 183 LYS HD3 H 1.644 0.002 2 1951 180 183 LYS HE2 H 2.940 0.003 1 1952 180 183 LYS HE3 H 2.940 0.003 1 1953 180 183 LYS HG2 H 1.462 0.004 2 1954 180 183 LYS HG3 H 1.333 0.006 2 1955 180 183 LYS C C 177.139 0.000 1 1956 180 183 LYS CA C 59.609 0.133 1 1957 180 183 LYS CB C 33.491 0.056 1 1958 180 183 LYS CD C 30.135 0.003 1 1959 180 183 LYS CE C 41.952 0.000 1 1960 180 183 LYS CG C 24.883 0.014 1 1961 180 183 LYS N N 119.398 0.060 1 1962 181 184 MET H H 8.261 0.009 1 1963 181 184 MET HA H 4.257 0.005 1 1964 181 184 MET HB2 H 2.182 0.011 2 1965 181 184 MET HB3 H 2.102 0.012 2 1966 181 184 MET HE H 2.057 0.011 1 1967 181 184 MET HG2 H 2.575 0.003 2 1968 181 184 MET HG3 H 2.766 0.004 2 1969 181 184 MET C C 175.512 0.000 1 1970 181 184 MET CA C 57.606 0.032 1 1971 181 184 MET CB C 32.557 0.023 1 1972 181 184 MET CE C 16.679 0.034 1 1973 181 184 MET CG C 32.536 0.022 1 1974 181 184 MET N N 116.740 0.028 1 1975 182 185 SER H H 7.728 0.003 1 1976 182 185 SER HA H 4.368 0.002 1 1977 182 185 SER HB2 H 3.981 0.005 2 1978 182 185 SER HB3 H 3.981 0.005 2 1979 182 185 SER C C 172.557 0.000 1 1980 182 185 SER CA C 59.845 0.011 1 1981 182 185 SER CB C 63.734 0.041 1 1982 182 185 SER N N 114.106 0.042 1 1983 183 186 GLU H H 7.691 0.004 1 1984 183 186 GLU HA H 4.253 0.006 1 1985 183 186 GLU HB2 H 1.964 0.008 2 1986 183 186 GLU HB3 H 2.044 0.011 2 1987 183 186 GLU HG2 H 2.236 0.008 2 1988 183 186 GLU HG3 H 2.371 0.015 2 1989 183 186 GLU C C 173.947 0.000 1 1990 183 186 GLU CA C 56.833 0.066 1 1991 183 186 GLU CB C 30.341 0.060 1 1992 183 186 GLU CG C 36.303 0.121 1 1993 183 186 GLU N N 120.518 0.019 1 1994 184 187 ASN H H 8.078 0.006 1 1995 184 187 ASN HA H 4.693 0.003 1 1996 184 187 ASN HB2 H 2.705 0.004 2 1997 184 187 ASN HB3 H 2.840 0.004 2 1998 184 187 ASN HD21 H 6.862 0.010 1 1999 184 187 ASN HD22 H 7.539 0.002 1 2000 184 187 ASN C C 171.738 0.000 1 2001 184 187 ASN CA C 53.448 0.003 1 2002 184 187 ASN CB C 38.874 0.049 1 2003 184 187 ASN N N 119.052 0.042 1 2004 184 187 ASN ND2 N 112.457 0.047 1 2005 185 188 LYS H H 7.760 0.006 1 2006 185 188 LYS HA H 4.110 0.006 1 2007 185 188 LYS HB2 H 1.665 0.004 2 2008 185 188 LYS HB3 H 1.789 0.004 2 2009 185 188 LYS HD2 H 1.621 0.006 2 2010 185 188 LYS HD3 H 1.621 0.006 2 2011 185 188 LYS HE2 H 2.934 0.005 2 2012 185 188 LYS HE3 H 2.934 0.005 2 2013 185 188 LYS HG2 H 1.340 0.011 1 2014 185 188 LYS HG3 H 1.340 0.011 1 2015 185 188 LYS CA C 57.736 0.018 1 2016 185 188 LYS CB C 33.699 0.037 1 2017 185 188 LYS CD C 29.154 0.049 1 2018 185 188 LYS CE C 42.082 0.045 1 2019 185 188 LYS CG C 24.845 0.022 1 2020 185 188 LYS N N 126.123 0.037 1 stop_ save_ save_assigned_chem_shift_list_2_3 _Saveframe_category assigned_chemical_shifts _Details 'contains the shifts for RalB & GMPPNP' loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HNCACB' '3D (H)C(CCO)NH' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $13C_15N_RalB $15N_RalB stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GMPPNP _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 GNP H21 H 6.283 0.008 1 2 . 1 GNP H22 H 6.283 0.008 1 3 . 1 GNP H1 H 13.068 0.028 1 stop_ save_