data_6777 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Beta PIX-SH3 complexed with an atypical peptide from alpha-PAK ; _BMRB_accession_number 6777 _BMRB_flat_file_name bmr6777.str _Entry_type original _Submission_date 2005-08-15 _Accession_date 2005-08-15 _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 Mott H. R. . 2 Nietlispach D. . . 3 Evetts K. A. . 4 Owen D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 463 "13C chemical shifts" 213 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-08-29 original author . stop_ _Original_release_date 2005-08-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Analysis of the SH3 Domain of beta-PIX and Its Interaction with alpha-p21 Activated Kinase (PAK) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16101281 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mott H. R. . 2 Nietlispach D. . . 3 Evetts K. A. . 4 Owen D. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 44 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10977 _Page_last 10983 _Year 2005 _Details . loop_ _Keyword 'SH3-peptide complex' stop_ save_ ################################## # Molecular system description # ################################## save_system_PIX-SH3_and_PAK _Saveframe_category molecular_system _Mol_system_name 'beta PIX-SH3 complexed with an atypical peptide from alpha-PAK' _Abbreviation_common 'PIX-SH3 and PAK' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'beta PIX-SH3' $beta-PIX alpha-PAK $alpha_PAK stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state heterodimer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_beta-PIX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common beta-PIX _Abbreviation_common PIX _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; MTDNSNNQLVVRAKFNFQQT NEDELSFSKGDVIHVTRVEE GGWWEGTLNGRTGWFPSNYV REVKA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 ASP 4 ASN 5 SER 6 ASN 7 ASN 8 GLN 9 LEU 10 VAL 11 VAL 12 ARG 13 ALA 14 LYS 15 PHE 16 ASN 17 PHE 18 GLN 19 GLN 20 THR 21 ASN 22 GLU 23 ASP 24 GLU 25 LEU 26 SER 27 PHE 28 SER 29 LYS 30 GLY 31 ASP 32 VAL 33 ILE 34 HIS 35 VAL 36 THR 37 ARG 38 VAL 39 GLU 40 GLU 41 GLY 42 GLY 43 TRP 44 TRP 45 GLU 46 GLY 47 THR 48 LEU 49 ASN 50 GLY 51 ARG 52 THR 53 GLY 54 TRP 55 PHE 56 PRO 57 SER 58 ASN 59 TYR 60 VAL 61 ARG 62 GLU 63 VAL 64 LYS 65 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1ZSG "Beta Pix-Sh3 Complexed With An Atypical Peptide From Alpha- Pak" 100.00 22 100.00 100.00 3.54e-05 DBJ BAF85787 "unnamed protein product [Homo sapiens]" 100.00 553 100.00 100.00 8.16e-05 DBJ BAG51489 "unnamed protein product [Homo sapiens]" 100.00 522 100.00 100.00 7.40e-05 DBJ BAH12236 "unnamed protein product [Homo sapiens]" 100.00 455 100.00 100.00 5.92e-05 GB AAA65441 "p21-activated protein kinase [Homo sapiens]" 100.00 545 100.00 100.00 7.79e-05 GB AAB61533 "protein kinase MUK2 [Rattus norvegicus]" 100.00 544 100.00 100.00 7.86e-05 GB AAB95646 "serine/threonine protein kinase [Rattus norvegicus]" 100.00 544 100.00 100.00 7.86e-05 GB AAC24716 "p21 activated kinase 1B [Homo sapiens]" 100.00 553 100.00 100.00 8.32e-05 GB AAC32375 "Cdc42/Rac effector kinase PAK-A [Mus musculus]" 100.00 545 100.00 100.00 8.02e-05 PRF 2003404A "Ser/Thr protein kinase" 100.00 544 100.00 100.00 7.71e-05 REF NP_001122092 "serine/threonine-protein kinase PAK 1 isoform 1 [Homo sapiens]" 100.00 553 100.00 100.00 8.32e-05 REF NP_002567 "serine/threonine-protein kinase PAK 1 isoform 2 [Homo sapiens]" 100.00 545 100.00 100.00 7.87e-05 REF NP_035165 "serine/threonine-protein kinase PAK 1 [Mus musculus]" 100.00 544 100.00 100.00 7.94e-05 REF NP_058894 "serine/threonine-protein kinase PAK 1 [Rattus norvegicus]" 100.00 544 100.00 100.00 7.86e-05 REF XP_001090310 "PREDICTED: serine/threonine-protein kinase PAK 1-like isoform 7 [Macaca mulatta]" 100.00 545 100.00 100.00 7.50e-05 SP O88643 "RecName: Full=Serine/threonine-protein kinase PAK 1; AltName: Full=Alpha-PAK; AltName: Full=CDC42/RAC effector kinase PAK-A; Al" 100.00 545 100.00 100.00 8.02e-05 SP P35465 "RecName: Full=Serine/threonine-protein kinase PAK 1; AltName: Full=Alpha-PAK; AltName: Full=Protein kinase MUK2; AltName: Full=" 100.00 544 100.00 100.00 7.86e-05 SP Q13153 "RecName: Full=Serine/threonine-protein kinase PAK 1; AltName: Full=Alpha-PAK; AltName: Full=p21-activated kinase 1; Short=PAK-1" 100.00 545 100.00 100.00 7.87e-05 stop_ save_ save_alpha_PAK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'alpha-p21 activated kinase' _Abbreviation_common PAK _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 22 _Mol_residue_sequence ; DATPPPVIAPRPEHTKSVYT RS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 183 ASP 2 184 ALA 3 185 THR 4 186 PRO 5 187 PRO 6 188 PRO 7 189 VAL 8 190 ILE 9 191 ALA 10 192 PRO 11 193 ARG 12 194 PRO 13 195 GLU 14 196 HIS 15 197 THR 16 198 LYS 17 199 SER 18 200 VAL 19 201 TYR 20 202 THR 21 203 ARG 22 204 SER stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT Q13153 'Serine/threonine-protein kinase PAK 1 (p21-activated kinase 1) (PAK-1) (p65-PAK) (Alpha-PAK)' 100.00 545 100.00 100.00 3.48e-04 SWISS-PROT P35465 'Serine/threonine-protein kinase PAK 1 (p21-activated kinase 1) (PAK-1) (p68-PAK) (Alpha-PAK) (Protein kinase MUK2)' 100.00 544 100.00 100.00 3.48e-04 SWISS-PROT O88643 'Serine/threonine-protein kinase PAK 1 (p21-activated kinase 1) (PAK-1) (p65-PAK) (Alpha-PAK) (CDC42/RAC effector kinase PAK-A)' 100.00 545 100.00 100.00 3.54e-04 REF XP_001089263 'PREDICTED: similar to p21-activated kinase 1 isoform 1 [Macaca mulatta]' 100.00 531 100.00 100.00 3.66e-04 REF NP_058894 'p21 (CDKN1A)-activated kinase 1 [Rattus norvegicus]' 100.00 544 100.00 100.00 3.48e-04 REF NP_035165 'p21 (CDKN1A)-activated kinase 1 [Mus musculus]' 100.00 544 100.00 100.00 3.51e-04 REF NP_002567 'p21-activated kinase 1 isoform 2 [Homo sapiens]' 100.00 545 100.00 100.00 3.48e-04 REF NP_001122092 'p21-activated kinase 1 isoform 1 [Homo sapiens]' 100.00 553 100.00 100.00 3.63e-04 PRF 2003404A 'Ser/Thr protein kinase' 100.00 544 100.00 100.00 3.43e-04 GenBank AAC32375 'Cdc42/Rac effector kinase PAK-A [Mus musculus]' 100.00 545 100.00 100.00 3.54e-04 GenBank AAC24716 'p21 activated kinase 1B [Homo sapiens]' 100.00 553 100.00 100.00 3.63e-04 GenBank AAB95646 'serine/threonine protein kinase [Rattus norvegicus]' 100.00 544 100.00 100.00 3.48e-04 GenBank AAB61533 'protein kinase MUK2 [Rattus norvegicus]' 100.00 544 100.00 100.00 3.48e-04 GenBank AAA65441 'p21-activated protein kinase [Homo sapiens]' 100.00 545 100.00 100.00 3.46e-04 DBJ BAG51489 'unnamed protein product [Homo sapiens]' 100.00 522 100.00 100.00 3.37e-04 DBJ BAF85787 'unnamed protein product [Homo sapiens]' 100.00 553 100.00 100.00 3.57e-04 PDB 1ZSG 'Beta Pix-Sh3 Complexed With An Atypical Peptide From Alpha- Pak' 100.00 22 100.00 100.00 1.98e-03 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $beta-PIX Human 9606 Eukaryota Metazoa Hono sapiens $alpha_PAK 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 $beta-PIX 'recombinant technology' . . . . . $alpha_PAK 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $beta-PIX 1 mM [U-15N] $alpha_PAK 1.2 mM . Na2HPO4/NaH2PO4 20 mM . Na2SO4 100 mM . NaN3 0.05 % . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $beta-PIX 1 mM '[U-13C; U-15N]' $alpha_PAK 1.2 mM . Na2HPO4/NaH2PO4 20 mM . Na2SO4 100 mM . NaN3 0.05 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task collection stop_ _Details Bruker save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.7 loop_ _Task processing stop_ _Details Boucher save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task 'data analysis' stop_ _Details Kraulis save_ save_Aria _Saveframe_category software _Name Aria _Version 1.2 loop_ _Task 'structure solution' stop_ _Details 'Linge & Nilges' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' refinement stop_ _Details 'Brunger et al' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_13C,15N-filtered_13C-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N-filtered 13C-separated NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N-filtered 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.3 0.2 pH temperature 298 1 K 'ionic strength' 100 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'beta PIX-SH3' _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 MET HA H 4.478 0.01 1 2 . 1 MET CB C 32.770 0.06 1 3 . 1 MET HB2 H 1.976 0.00 1 4 . 1 MET HB3 H 2.033 0.00 1 5 . 1 MET CG C 31.740 0.01 1 6 . 1 MET HG2 H 2.468 0.01 1 7 . 1 MET HG3 H 2.518 0.01 1 8 . 1 MET CE C 16.810 0.00 1 9 . 1 MET HE H 2.028 0.00 1 10 . 2 THR N N 115.120 0.03 1 11 . 2 THR H H 8.311 0.01 1 12 . 2 THR CA C 61.750 0.09 1 13 . 2 THR HA H 4.293 0.01 1 14 . 2 THR CB C 69.710 0.10 1 15 . 2 THR HB H 4.184 0.01 1 16 . 2 THR CG2 C 21.520 0.09 1 17 . 2 THR HG2 H 1.122 0.01 1 18 . 3 ASP N N 122.380 0.02 1 19 . 3 ASP H H 8.276 0.02 1 20 . 3 ASP CA C 54.190 0.09 1 21 . 3 ASP HA H 4.555 0.01 1 22 . 3 ASP CB C 41.050 0.06 1 23 . 3 ASP HB2 H 2.634 0.01 2 24 . 4 ASN N N 119.380 0.03 1 25 . 4 ASN H H 8.363 0.02 1 26 . 4 ASN CA C 53.230 0.01 1 27 . 4 ASN HA H 4.669 0.02 1 28 . 4 ASN CB C 38.660 0.14 1 29 . 4 ASN HB2 H 2.712 0.04 1 30 . 4 ASN HB3 H 2.804 0.00 1 31 . 5 SER N N 115.860 0.03 1 32 . 5 SER H H 8.297 0.02 1 33 . 5 SER CA C 59.090 0.09 1 34 . 5 SER HA H 4.298 0.01 1 35 . 5 SER CB C 63.540 0.12 1 36 . 5 SER HB2 H 3.804 0.01 1 37 . 5 SER HB3 H 3.833 0.00 1 38 . 6 ASN N N 119.500 0.02 1 39 . 6 ASN H H 8.327 0.01 1 40 . 6 ASN CA C 53.320 0.05 1 41 . 6 ASN HA H 4.653 0.01 1 42 . 6 ASN CB C 38.590 0.08 1 43 . 6 ASN HB2 H 2.692 0.01 1 44 . 6 ASN HB3 H 2.787 0.01 1 45 . 6 ASN ND2 N 112.430 0.00 1 46 . 6 ASN HD21 H 6.824 0.01 1 47 . 6 ASN HD22 H 7.513 0.02 1 48 . 7 ASN N N 118.390 0.02 1 49 . 7 ASN H H 8.175 0.01 1 50 . 7 ASN CA C 53.190 0.12 1 51 . 7 ASN HA H 4.627 0.01 1 52 . 7 ASN CB C 38.690 0.08 1 53 . 7 ASN HB2 H 2.658 0.01 1 54 . 7 ASN HB3 H 2.738 0.01 1 55 . 7 ASN ND2 N 112.310 0.03 1 56 . 7 ASN HD21 H 6.797 0.01 1 57 . 7 ASN HD22 H 7.478 0.01 1 58 . 8 GLN N N 120.060 0.07 1 59 . 8 GLN H H 8.083 0.01 1 60 . 8 GLN CA C 55.520 0.10 1 61 . 8 GLN HA H 4.285 0.01 1 62 . 8 GLN CB C 29.570 0.06 1 63 . 8 GLN HB2 H 1.874 0.01 1 64 . 8 GLN HB3 H 2.019 0.01 1 65 . 8 GLN CG C 33.800 0.07 1 66 . 8 GLN NE2 N 111.670 0.02 1 67 . 8 GLN HE21 H 6.781 0.02 1 68 . 8 GLN HE22 H 7.329 0.02 1 69 . 8 GLN HG2 H 2.278 0.01 2 70 . 9 LEU N N 125.150 0.08 1 71 . 9 LEU H H 8.372 0.02 1 72 . 9 LEU CA C 55.300 0.12 1 73 . 9 LEU HA H 4.344 0.01 1 74 . 9 LEU CB C 42.810 0.08 1 75 . 9 LEU HB2 H 1.327 0.01 1 76 . 9 LEU HB3 H 1.503 0.01 1 77 . 9 LEU CG C 27.130 0.09 1 78 . 9 LEU HG H 1.314 0.01 1 79 . 9 LEU CD1 C 25.200 0.07 1 80 . 9 LEU HD1 H 0.568 0.01 2 81 . 9 LEU CD2 C 23.640 0.07 1 82 . 9 LEU HD2 H 0.770 0.01 2 83 . 10 VAL N N 126.530 0.05 1 84 . 10 VAL H H 8.546 0.02 1 85 . 10 VAL CA C 61.080 0.12 1 86 . 10 VAL HA H 4.563 0.01 1 87 . 10 VAL CB C 33.410 0.09 1 88 . 10 VAL HB H 1.750 0.01 1 89 . 10 VAL CG1 C 21.710 0.07 1 90 . 10 VAL HG1 H 0.494 0.01 2 91 . 10 VAL CG2 C 20.700 0.08 1 92 . 10 VAL HG2 H 0.595 0.00 2 93 . 11 VAL N N 115.570 0.05 1 94 . 11 VAL H H 8.592 0.02 1 95 . 11 VAL CA C 57.490 0.12 1 96 . 11 VAL HA H 5.080 0.01 1 97 . 11 VAL CB C 35.730 0.07 1 98 . 11 VAL HB H 1.789 0.01 1 99 . 11 VAL CG1 C 19.100 0.06 1 100 . 11 VAL HG1 H 0.578 0.01 2 101 . 11 VAL CG2 C 21.280 0.08 1 102 . 11 VAL HG2 H 0.899 0.01 2 103 . 12 ARG N N 119.710 0.03 1 104 . 12 ARG H H 9.005 0.02 1 105 . 12 ARG CA C 52.850 0.09 1 106 . 12 ARG HA H 5.156 0.01 1 107 . 12 ARG CB C 33.530 0.12 1 108 . 12 ARG HB2 H 1.321 0.01 1 109 . 12 ARG HB3 H 1.410 0.01 1 110 . 12 ARG CG C 27.160 0.09 1 111 . 12 ARG CD C 43.260 0.06 1 112 . 12 ARG HD2 H 2.971 0.01 1 113 . 12 ARG HD3 H 3.072 0.01 1 114 . 12 ARG HE H 7.137 0.00 1 115 . 12 ARG HG2 H 1.249 0.01 2 116 . 13 ALA N N 127.770 0.04 1 117 . 13 ALA H H 8.898 0.02 1 118 . 13 ALA CA C 52.740 0.12 1 119 . 13 ALA HA H 4.116 0.01 1 120 . 13 ALA CB C 20.310 0.09 1 121 . 13 ALA HB H 1.280 0.01 1 122 . 14 LYS N N 125.110 0.05 1 123 . 14 LYS H H 9.395 0.02 1 124 . 14 LYS CA C 56.450 0.12 1 125 . 14 LYS HA H 3.892 0.01 1 126 . 14 LYS CB C 33.690 0.09 1 127 . 14 LYS CG C 24.680 0.10 1 128 . 14 LYS HG2 H 0.906 0.01 1 129 . 14 LYS HG3 H 0.937 0.01 1 130 . 14 LYS CD C 28.920 0.11 1 131 . 14 LYS HD2 H 1.261 0.01 1 132 . 14 LYS HD3 H 1.365 0.01 1 133 . 14 LYS CE C 41.220 0.13 1 134 . 14 LYS HE2 H 2.601 0.01 1 135 . 14 LYS HE3 H 2.650 0.01 1 136 . 14 LYS HB2 H 0.941 0.01 2 137 . 15 PHE N N 112.420 0.04 1 138 . 15 PHE H H 7.139 0.02 1 139 . 15 PHE CA C 54.300 0.05 1 140 . 15 PHE HA H 4.740 0.01 1 141 . 15 PHE CB C 43.920 0.09 1 142 . 15 PHE HB2 H 2.385 0.01 1 143 . 15 PHE HB3 H 3.290 0.01 1 144 . 15 PHE CZ C 129.410 0.14 1 145 . 15 PHE HZ H 7.080 0.00 1 146 . 15 PHE CD1 C 132.210 0.10 3 147 . 15 PHE HD1 H 6.809 0.01 3 148 . 15 PHE CE1 C 130.770 0.09 3 149 . 15 PHE HE1 H 7.062 0.01 3 150 . 16 ASN N N 116.120 0.04 1 151 . 16 ASN H H 8.618 0.02 1 152 . 16 ASN CA C 53.150 0.12 1 153 . 16 ASN HA H 4.837 0.01 1 154 . 16 ASN CB C 38.850 0.10 1 155 . 16 ASN HB2 H 2.808 0.01 1 156 . 16 ASN HB3 H 2.960 0.01 1 157 . 16 ASN ND2 N 113.610 0.03 1 158 . 16 ASN HD21 H 6.909 0.02 1 159 . 16 ASN HD22 H 7.743 0.02 1 160 . 17 PHE N N 120.200 0.02 1 161 . 17 PHE H H 8.498 0.02 1 162 . 17 PHE CA C 57.800 0.05 1 163 . 17 PHE HA H 4.646 0.01 1 164 . 17 PHE CB C 42.840 0.08 1 165 . 17 PHE HB2 H 1.057 0.01 1 166 . 17 PHE HB3 H 2.577 0.01 1 167 . 17 PHE CZ C 130.000 0.03 1 168 . 17 PHE HZ H 7.608 0.01 1 169 . 17 PHE CD1 C 132.120 0.11 3 170 . 17 PHE HD1 H 6.866 0.01 3 171 . 17 PHE CE1 C 131.210 0.05 3 172 . 17 PHE HE1 H 7.363 0.01 3 173 . 18 GLN N N 127.730 0.03 1 174 . 18 GLN H H 7.328 0.02 1 175 . 18 GLN CA C 52.980 0.09 1 176 . 18 GLN HA H 4.194 0.01 1 177 . 18 GLN CB C 29.810 0.09 1 178 . 18 GLN CG C 33.270 0.07 1 179 . 18 GLN HG2 H 2.133 0.01 1 180 . 18 GLN HG3 H 2.174 0.01 1 181 . 18 GLN NE2 N 111.970 0.02 1 182 . 18 GLN HE21 H 6.746 0.01 1 183 . 18 GLN HE22 H 7.438 0.02 1 184 . 18 GLN HB2 H 1.637 0.01 2 185 . 19 GLN N N 121.230 0.04 1 186 . 19 GLN H H 7.972 0.02 1 187 . 19 GLN CA C 55.620 0.10 1 188 . 19 GLN HA H 4.021 0.01 1 189 . 19 GLN CB C 29.440 0.10 1 190 . 19 GLN HB2 H 1.952 0.01 1 191 . 19 GLN HB3 H 2.479 0.01 1 192 . 19 GLN CG C 32.840 0.09 1 193 . 19 GLN HG2 H 1.964 0.01 1 194 . 19 GLN HG3 H 2.018 0.01 1 195 . 19 GLN NE2 N 112.990 0.02 1 196 . 19 GLN HE21 H 6.953 0.01 1 197 . 19 GLN HE22 H 7.430 0.02 1 198 . 20 THR N N 113.580 0.04 1 199 . 20 THR H H 9.047 0.01 1 200 . 20 THR CA C 61.730 0.09 1 201 . 20 THR HA H 4.467 0.01 1 202 . 20 THR CB C 69.840 0.13 1 203 . 20 THR HB H 4.315 0.01 1 204 . 20 THR CG2 C 22.040 0.08 1 205 . 20 THR HG2 H 1.230 0.01 1 206 . 21 ASN N N 118.190 0.05 1 207 . 21 ASN H H 7.516 0.01 1 208 . 21 ASN CA C 52.190 0.03 1 209 . 21 ASN HA H 4.857 0.01 1 210 . 21 ASN CB C 43.370 0.08 1 211 . 21 ASN HB2 H 2.335 0.01 1 212 . 21 ASN HB3 H 2.657 0.01 1 213 . 21 ASN ND2 N 116.350 0.02 1 214 . 21 ASN HD21 H 6.628 0.01 1 215 . 21 ASN HD22 H 7.801 0.01 1 216 . 22 GLU N N 118.580 0.05 1 217 . 22 GLU H H 8.931 0.01 1 218 . 22 GLU CA C 58.750 0.12 1 219 . 22 GLU HA H 4.042 0.01 1 220 . 22 GLU CB C 29.500 0.09 1 221 . 22 GLU HB2 H 2.059 0.01 1 222 . 22 GLU HB3 H 2.111 0.01 1 223 . 22 GLU CG C 36.070 0.08 1 224 . 22 GLU HG2 H 2.317 0.01 2 225 . 23 ASP N N 115.920 0.04 1 226 . 23 ASP H H 8.060 0.02 1 227 . 23 ASP CA C 52.660 0.10 1 228 . 23 ASP HA H 4.907 0.01 1 229 . 23 ASP CB C 39.670 0.09 1 230 . 23 ASP HB2 H 2.634 0.01 1 231 . 23 ASP HB3 H 3.381 0.01 1 232 . 24 GLU N N 117.580 0.04 1 233 . 24 GLU H H 7.340 0.02 1 234 . 24 GLU CA C 54.220 0.13 1 235 . 24 GLU HA H 5.575 0.01 1 236 . 24 GLU CB C 32.360 0.12 1 237 . 24 GLU HB2 H 2.330 0.01 1 238 . 24 GLU HB3 H 2.637 0.01 1 239 . 24 GLU CG C 36.910 0.09 1 240 . 24 GLU HG2 H 2.278 0.01 1 241 . 24 GLU HG3 H 2.502 0.01 1 242 . 25 LEU N N 122.120 0.02 1 243 . 25 LEU H H 8.758 0.01 1 244 . 25 LEU CA C 53.920 0.14 1 245 . 25 LEU HA H 4.481 0.01 1 246 . 25 LEU CB C 45.460 0.12 1 247 . 25 LEU HB2 H 1.437 0.01 1 248 . 25 LEU HB3 H 1.779 0.01 1 249 . 25 LEU CG C 26.680 0.07 1 250 . 25 LEU HG H 1.596 0.01 1 251 . 25 LEU CD1 C 23.180 0.05 1 252 . 25 LEU HD1 H 0.817 0.00 2 253 . 25 LEU CD2 C 25.060 0.04 1 254 . 25 LEU HD2 H 0.822 0.00 2 255 . 26 SER N N 112.360 0.04 1 256 . 26 SER H H 7.383 0.02 1 257 . 26 SER CA C 58.350 0.07 1 258 . 26 SER HA H 4.798 0.02 1 259 . 26 SER CB C 65.200 0.10 1 260 . 26 SER HB2 H 3.688 0.01 1 261 . 26 SER HB3 H 3.949 0.01 1 262 . 27 PHE N N 116.310 0.05 1 263 . 27 PHE H H 8.854 0.02 1 264 . 27 PHE CA C 55.910 0.12 1 265 . 27 PHE HA H 4.862 0.01 1 266 . 27 PHE CB C 40.250 0.06 1 267 . 27 PHE HB2 H 3.197 0.01 1 268 . 27 PHE HB3 H 3.314 0.01 1 269 . 27 PHE CZ C 127.370 0.09 1 270 . 27 PHE HZ H 6.705 0.01 1 271 . 27 PHE CD1 C 132.760 0.04 3 272 . 27 PHE HD1 H 6.793 0.01 3 273 . 27 PHE CE1 C 131.140 0.06 3 274 . 27 PHE HE1 H 7.254 0.01 3 275 . 28 SER N N 117.080 0.03 1 276 . 28 SER H H 9.498 0.01 1 277 . 28 SER CA C 56.290 0.10 1 278 . 28 SER HA H 5.163 0.01 1 279 . 28 SER CB C 65.330 0.11 1 280 . 28 SER HB2 H 3.579 0.01 1 281 . 28 SER HB3 H 3.814 0.01 1 282 . 29 LYS N N 122.300 0.02 1 283 . 29 LYS H H 8.415 0.02 1 284 . 29 LYS CA C 58.510 0.09 1 285 . 29 LYS HA H 3.230 0.01 1 286 . 29 LYS CB C 32.290 0.09 1 287 . 29 LYS HB2 H 1.317 0.02 1 288 . 29 LYS HB3 H 1.559 0.01 1 289 . 29 LYS CG C 24.250 0.08 1 290 . 29 LYS CD C 29.370 0.07 1 291 . 29 LYS CE C 41.790 0.09 1 292 . 29 LYS HE2 H 2.823 0.01 1 293 . 29 LYS HE3 H 2.867 0.00 1 294 . 29 LYS HG2 H 1.019 0.01 2 295 . 29 LYS HD2 H 1.541 0.01 2 296 . 30 GLY N N 114.930 0.03 1 297 . 30 GLY H H 8.726 0.01 1 298 . 30 GLY CA C 44.550 0.10 1 299 . 30 GLY HA2 H 3.311 0.01 1 300 . 30 GLY HA3 H 4.445 0.01 1 301 . 31 ASP N N 122.330 0.03 1 302 . 31 ASP H H 8.185 0.01 1 303 . 31 ASP CA C 55.670 0.12 1 304 . 31 ASP HA H 4.523 0.01 1 305 . 31 ASP CB C 41.200 0.09 1 306 . 31 ASP HB2 H 2.359 0.01 1 307 . 31 ASP HB3 H 2.701 0.01 1 308 . 32 VAL N N 120.390 0.05 1 309 . 32 VAL H H 8.171 0.02 1 310 . 32 VAL CA C 61.620 0.11 1 311 . 32 VAL HA H 4.554 0.01 1 312 . 32 VAL CB C 32.440 0.11 1 313 . 32 VAL HB H 1.792 0.01 1 314 . 32 VAL CG1 C 21.200 0.07 1 315 . 32 VAL HG1 H 0.642 0.01 2 316 . 32 VAL CG2 C 21.130 0.04 1 317 . 32 VAL HG2 H 0.835 0.01 2 318 . 33 ILE N N 127.860 0.03 1 319 . 33 ILE H H 8.820 0.02 1 320 . 33 ILE CA C 60.120 0.11 1 321 . 33 ILE HA H 4.145 0.01 1 322 . 33 ILE CB C 41.490 0.09 1 323 . 33 ILE HB H 0.948 0.01 1 324 . 33 ILE CG1 C 28.560 0.10 1 325 . 33 ILE HG12 H 0.297 0.01 1 326 . 33 ILE HG13 H 0.871 0.01 1 327 . 33 ILE CG2 C 17.820 0.07 1 328 . 33 ILE HG2 H 0.315 0.01 1 329 . 33 ILE CD1 C 13.480 0.07 1 330 . 34 HIS N N 125.620 0.12 1 331 . 34 HIS H H 8.027 0.02 1 332 . 34 HIS CA C 55.450 0.04 1 333 . 34 HIS HA H 4.776 0.01 1 334 . 34 HIS CB C 29.220 0.11 1 335 . 34 HIS HB2 H 3.031 0.01 1 336 . 34 HIS HB3 H 3.089 0.01 1 337 . 34 HIS CD2 C 119.640 0.08 1 338 . 34 HIS HD2 H 7.063 0.05 1 339 . 34 HIS CE1 C 136.810 0.14 1 340 . 34 HIS HE1 H 8.158 0.05 1 341 . 35 VAL N N 126.740 0.04 1 342 . 35 VAL H H 8.673 0.02 1 343 . 35 VAL CA C 64.790 0.09 1 344 . 35 VAL HA H 4.118 0.01 1 345 . 35 VAL CB C 32.040 0.10 1 346 . 35 VAL HB H 1.998 0.01 1 347 . 35 VAL CG1 C 21.890 0.07 1 348 . 35 VAL HG1 H 0.802 0.01 2 349 . 35 VAL CG2 C 24.700 0.06 1 350 . 35 VAL HG2 H 1.138 0.01 2 351 . 36 THR N N 121.070 0.05 1 352 . 36 THR H H 9.548 0.02 1 353 . 36 THR CA C 62.300 0.09 1 354 . 36 THR HA H 4.363 0.01 1 355 . 36 THR CB C 68.390 0.14 1 356 . 36 THR HB H 3.991 0.01 1 357 . 36 THR CG2 C 23.430 0.08 1 358 . 36 THR HG2 H 0.989 0.01 1 359 . 37 ARG N N 121.500 0.04 1 360 . 37 ARG H H 7.550 0.02 1 361 . 37 ARG CA C 56.580 0.10 1 362 . 37 ARG HA H 4.374 0.01 1 363 . 37 ARG CB C 33.890 0.10 1 364 . 37 ARG HB2 H 1.416 0.01 1 365 . 37 ARG HB3 H 1.738 0.02 1 366 . 37 ARG CG C 26.550 0.14 1 367 . 37 ARG HG2 H 1.426 0.01 1 368 . 37 ARG HG3 H 1.533 0.01 1 369 . 37 ARG CD C 43.980 0.11 1 370 . 37 ARG HD2 H 2.862 0.02 1 371 . 37 ARG HD3 H 3.117 0.01 1 372 . 37 ARG NE N 84.410 0.01 1 373 . 37 ARG HE H 7.585 0.01 1 374 . 38 VAL N N 125.050 0.06 1 375 . 38 VAL H H 8.131 0.02 1 376 . 38 VAL CA C 61.690 0.09 1 377 . 38 VAL HA H 2.744 0.01 1 378 . 38 VAL CB C 31.600 0.10 1 379 . 38 VAL HB H 1.380 0.01 1 380 . 38 VAL CG1 C 20.360 0.07 1 381 . 38 VAL CG2 C 19.770 0.10 1 382 . 38 VAL HG2 H 0.180 0.01 2 383 . 39 GLU N N 124.140 0.02 1 384 . 39 GLU H H 6.735 0.02 1 385 . 39 GLU CA C 53.920 0.13 1 386 . 39 GLU HA H 4.859 0.01 1 387 . 39 GLU CB C 33.900 0.10 1 388 . 39 GLU HB2 H 2.294 0.01 1 389 . 39 GLU HB3 H 2.493 0.01 1 390 . 39 GLU CG C 35.310 0.09 1 391 . 39 GLU HG2 H 2.320 0.01 1 392 . 39 GLU HG3 H 2.558 0.01 1 393 . 40 GLU N N 120.990 0.06 1 394 . 40 GLU H H 9.077 0.02 1 395 . 40 GLU CA C 56.540 0.09 1 396 . 40 GLU HA H 4.469 0.01 1 397 . 40 GLU CB C 30.240 0.10 1 398 . 40 GLU HB2 H 1.990 0.02 1 399 . 40 GLU HB3 H 2.157 0.01 1 400 . 40 GLU CG C 36.170 0.11 1 401 . 40 GLU HG2 H 2.344 0.00 1 402 . 40 GLU HG3 H 2.388 0.01 1 403 . 41 GLY N N 110.12 0.07 1 404 . 41 GLY H H 9.081 0.02 1 405 . 41 GLY CA C 45.310 0.14 1 406 . 41 GLY HA2 H 3.805 0.01 1 407 . 41 GLY HA3 H 4.498 0.02 1 408 . 42 GLY N N 106.47 0.02 1 409 . 42 GLY H H 8.631 0.02 1 410 . 42 GLY CA C 45.260 0.09 1 411 . 42 GLY HA2 H 3.415 0.01 1 412 . 42 GLY HA3 H 4.276 0.01 1 413 . 43 TRP N N 121.790 0.10 1 414 . 43 TRP H H 8.479 0.04 1 415 . 43 TRP CA C 56.920 0.15 1 416 . 43 TRP HA H 5.123 0.01 1 417 . 43 TRP CB C 31.060 0.09 1 418 . 43 TRP HB2 H 2.853 0.01 1 419 . 43 TRP HB3 H 3.167 0.01 1 420 . 43 TRP CD1 C 124.940 0.11 1 421 . 43 TRP HD1 H 6.865 0.02 1 422 . 43 TRP NE1 N 130.690 0.02 1 423 . 43 TRP HE1 H 10.102 0.02 1 424 . 43 TRP CE3 C 120.030 0.10 1 425 . 43 TRP HE3 H 7.348 0.01 1 426 . 43 TRP CZ2 C 114.660 0.09 1 427 . 43 TRP HZ2 H 7.343 0.00 1 428 . 43 TRP CZ3 C 120.470 0.06 1 429 . 43 TRP HZ3 H 6.815 0.01 1 430 . 43 TRP CH2 C 124.560 0.07 1 431 . 43 TRP HH2 H 7.230 0.01 1 432 . 44 TRP N N 122.900 0.03 1 433 . 44 TRP H H 8.702 0.02 1 434 . 44 TRP CA C 52.200 0.11 1 435 . 44 TRP HA H 5.277 0.01 1 436 . 44 TRP CB C 34.310 0.09 1 437 . 44 TRP HB2 H 2.097 0.01 1 438 . 44 TRP HB3 H 3.133 0.01 1 439 . 44 TRP CD1 C 121.950 0.05 1 440 . 44 TRP HD1 H 7.764 0.02 1 441 . 44 TRP NE1 N 127.270 0.03 1 442 . 44 TRP HE1 H 9.892 0.02 1 443 . 44 TRP CE3 C 119.490 0.00 1 444 . 44 TRP HE3 H 7.370 0.01 1 445 . 44 TRP CZ2 C 114.920 0.07 1 446 . 44 TRP HZ2 H 7.466 0.01 1 447 . 44 TRP CZ3 C 121.000 0.07 1 448 . 44 TRP HZ3 H 6.866 0.01 1 449 . 44 TRP CH2 C 124.680 0.08 1 450 . 44 TRP HH2 H 7.190 0.01 1 451 . 45 GLU N N 121.190 0.04 1 452 . 45 GLU H H 8.403 0.02 1 453 . 45 GLU CA C 53.220 0.12 1 454 . 45 GLU HA H 4.513 0.01 1 455 . 45 GLU CB C 32.650 0.07 1 456 . 45 GLU HB3 H 1.323 0.02 1 457 . 45 GLU CG C 36.430 0.12 1 458 . 45 GLU HG2 H 0.572 0.01 1 459 . 45 GLU HG3 H 1.535 0.01 1 460 . 46 GLY N N 113.300 0.06 1 461 . 46 GLY H H 9.068 0.01 1 462 . 46 GLY CA C 46.780 0.11 1 463 . 46 GLY HA2 H 3.996 0.01 1 464 . 46 GLY HA3 H 4.967 0.01 1 465 . 47 THR N N 112.790 0.10 1 466 . 47 THR H H 9.153 0.02 1 467 . 47 THR CA C 59.930 0.13 1 468 . 47 THR HA H 5.644 0.01 1 469 . 47 THR CB C 71.290 0.10 1 470 . 47 THR HB H 3.797 0.01 1 471 . 47 THR CG2 C 21.110 0.06 1 472 . 47 THR HG2 H 1.047 0.01 1 473 . 48 LEU N N 126.960 0.05 1 474 . 48 LEU H H 8.883 0.02 1 475 . 48 LEU CA C 54.740 0.01 1 476 . 48 LEU HA H 4.618 0.01 1 477 . 48 LEU CB C 46.080 0.12 1 478 . 48 LEU HB2 H 1.450 0.01 1 479 . 48 LEU HB3 H 1.803 0.01 1 480 . 48 LEU CG C 27.520 0.11 1 481 . 48 LEU HG H 1.466 0.01 1 482 . 48 LEU CD1 C 23.110 0.05 1 483 . 48 LEU HD1 H 0.941 0.00 2 484 . 48 LEU CD2 C 27.210 0.04 1 485 . 48 LEU HD2 H 1.028 0.01 2 486 . 49 ASN N N 127.220 0.07 1 487 . 49 ASN H H 9.760 0.02 1 488 . 49 ASN CA C 54.090 0.10 1 489 . 49 ASN HA H 4.394 0.01 1 490 . 49 ASN CB C 37.210 0.08 1 491 . 49 ASN HB2 H 2.774 0.01 1 492 . 49 ASN HB3 H 3.058 0.01 1 493 . 49 ASN ND2 N 113.230 0.04 1 494 . 49 ASN HD21 H 7.096 0.01 1 495 . 49 ASN HD22 H 7.686 0.01 1 496 . 50 GLY N N 121.210 0.02 1 497 . 50 GLY H H 8.663 0.02 1 498 . 50 GLY CA C 45.310 0.08 1 499 . 50 GLY HA2 H 3.546 0.01 1 500 . 50 GLY HA3 H 4.121 0.01 1 501 . 51 ARG N N 121.520 0.04 1 502 . 51 ARG H H 7.833 0.01 1 503 . 51 ARG CA C 54.890 0.02 1 504 . 51 ARG HA H 4.680 0.01 1 505 . 51 ARG CB C 32.500 0.10 1 506 . 51 ARG HB2 H 1.798 0.01 1 507 . 51 ARG HB3 H 1.839 0.01 1 508 . 51 ARG CG C 27.790 0.11 1 509 . 51 ARG HG2 H 1.526 0.01 1 510 . 51 ARG HG3 H 1.702 0.01 1 511 . 51 ARG CD C 43.310 0.09 1 512 . 51 ARG HD2 H 3.263 0.01 1 513 . 51 ARG HD3 H 3.338 0.01 1 514 . 51 ARG HE H 7.298 0.00 1 515 . 52 THR N N 120.190 0.09 1 516 . 52 THR H H 8.541 0.02 1 517 . 52 THR CA C 60.770 0.11 1 518 . 52 THR HA H 5.404 0.01 1 519 . 52 THR CB C 70.540 0.13 1 520 . 52 THR HB H 3.752 0.01 1 521 . 52 THR CG2 C 20.820 0.11 1 522 . 52 THR HG2 H 0.896 0.01 1 523 . 53 GLY N N 112.810 0.05 1 524 . 53 GLY H H 9.193 0.02 1 525 . 53 GLY CA C 45.460 0.11 1 526 . 53 GLY HA2 H 3.772 0.01 1 527 . 53 GLY HA3 H 4.420 0.01 1 528 . 54 TRP N N 120.970 0.05 1 529 . 54 TRP H H 9.265 0.02 1 530 . 54 TRP CA C 57.320 0.11 1 531 . 54 TRP HA H 5.597 0.01 1 532 . 54 TRP CB C 31.050 0.07 1 533 . 54 TRP HB2 H 2.939 0.01 1 534 . 54 TRP HB3 H 3.482 0.01 1 535 . 54 TRP CD1 C 128.050 0.04 1 536 . 54 TRP HD1 H 7.416 0.00 1 537 . 54 TRP NE1 N 129.650 0.01 1 538 . 54 TRP HE1 H 9.655 0.03 1 539 . 54 TRP CZ2 C 114.580 0.11 1 540 . 54 TRP HZ2 H 7.287 0.01 1 541 . 54 TRP CH2 C 122.130 0.08 1 542 . 54 TRP HH2 H 6.747 0.01 1 543 . 55 PHE N N 117.930 0.06 1 544 . 55 PHE H H 9.853 0.02 1 545 . 55 PHE CA C 55.360 0.15 1 546 . 55 PHE HA H 5.105 0.01 1 547 . 55 PHE CB C 39.970 0.11 1 548 . 55 PHE HB2 H 2.787 0.01 1 549 . 55 PHE HB3 H 3.174 0.01 1 550 . 55 PHE CZ C 128.230 0.07 1 551 . 55 PHE HZ H 7.143 0.01 1 552 . 55 PHE CD1 C 133.710 0.06 3 553 . 55 PHE HD1 H 6.987 0.01 3 554 . 55 PHE CE1 C 129.390 0.07 3 555 . 55 PHE HE1 H 6.799 0.01 3 556 . 56 PRO CA C 60.370 0.13 1 557 . 56 PRO HA H 3.711 0.01 1 558 . 56 PRO CB C 30.590 0.08 1 559 . 56 PRO HB2 H 0.961 0.01 1 560 . 56 PRO HB3 H 1.300 0.01 1 561 . 56 PRO CG C 27.310 0.10 1 562 . 56 PRO HG3 H 0.362 0.01 1 563 . 56 PRO CD C 49.070 0.11 1 564 . 56 PRO HD2 H 1.909 0.01 1 565 . 56 PRO HD3 H 2.086 0.01 1 566 . 57 SER N N 122.030 0.06 1 567 . 57 SER H H 8.326 0.02 1 568 . 57 SER CA C 59.770 0.10 1 569 . 57 SER HA H 3.015 0.01 1 570 . 57 SER CB C 60.270 0.12 1 571 . 57 SER HB2 H 1.838 0.01 1 572 . 57 SER HB3 H 2.017 0.01 1 573 . 58 ASN N N 114.780 0.07 1 574 . 58 ASN H H 8.413 0.02 1 575 . 58 ASN CA C 52.800 0.06 1 576 . 58 ASN HA H 4.684 0.01 1 577 . 58 ASN CB C 35.190 0.06 1 578 . 58 ASN HB2 H 2.743 0.01 1 579 . 58 ASN HB3 H 3.042 0.02 1 580 . 58 ASN ND2 N 111.780 0.03 1 581 . 58 ASN HD21 H 6.966 0.02 1 582 . 58 ASN HD22 H 7.658 0.02 1 583 . 59 TYR N N 119.930 0.08 1 584 . 59 TYR H H 7.785 0.01 1 585 . 59 TYR CA C 58.520 0.02 1 586 . 59 TYR HA H 4.712 0.01 1 587 . 59 TYR CB C 38.110 0.10 1 588 . 59 TYR HB2 H 3.512 0.01 2 589 . 59 TYR CD1 C 131.070 0.05 3 590 . 59 TYR HD1 H 6.949 0.01 3 591 . 59 TYR CE1 C 118.380 0.05 3 592 . 59 TYR HE1 H 6.742 0.01 3 593 . 60 VAL N N 126.280 0.04 1 594 . 60 VAL H H 7.015 0.02 1 595 . 60 VAL CA C 58.340 0.10 1 596 . 60 VAL HA H 5.105 0.01 1 597 . 60 VAL CB C 35.600 0.09 1 598 . 60 VAL HB H 1.647 0.01 1 599 . 60 VAL CG1 C 20.580 0.05 1 600 . 60 VAL HG1 H 0.329 0.01 2 601 . 60 VAL CG2 C 17.530 0.09 1 602 . 60 VAL HG2 H 0.725 0.01 2 603 . 61 ARG N N 117.330 0.03 1 604 . 61 ARG H H 8.430 0.01 1 605 . 61 ARG CA C 53.810 0.04 1 606 . 61 ARG HA H 4.734 0.01 1 607 . 61 ARG CB C 33.690 0.09 1 608 . 61 ARG CG C 26.260 0.11 1 609 . 61 ARG HG2 H 1.493 0.01 1 610 . 61 ARG HG3 H 1.545 0.01 1 611 . 61 ARG CD C 43.180 0.10 1 612 . 61 ARG HD2 H 3.111 0.01 1 613 . 61 ARG HD3 H 3.171 0.01 1 614 . 61 ARG HB2 H 1.685 0.01 2 615 . 62 GLU N N 124.490 0.04 1 616 . 62 GLU H H 9.046 0.01 1 617 . 62 GLU CA C 57.760 0.11 1 618 . 62 GLU HA H 4.333 0.01 1 619 . 62 GLU CB C 30.050 0.09 1 620 . 62 GLU CG C 36.210 0.05 1 621 . 62 GLU HG2 H 2.196 0.01 1 622 . 62 GLU HG3 H 2.372 0.02 1 623 . 62 GLU HB2 H 1.980 0.01 2 624 . 63 VAL N N 123.770 0.04 1 625 . 63 VAL H H 8.389 0.02 1 626 . 63 VAL CA C 61.800 0.11 1 627 . 63 VAL HA H 4.074 0.01 1 628 . 63 VAL CB C 32.660 0.06 1 629 . 63 VAL HB H 1.885 0.01 1 630 . 63 VAL CG1 C 20.660 0.05 1 631 . 63 VAL HG1 H 0.719 0.01 2 632 . 63 VAL CG2 C 21.110 0.06 1 633 . 63 VAL HG2 H 0.785 0.01 2 634 . 64 LYS N N 125.730 0.03 1 635 . 64 LYS H H 8.330 0.02 1 636 . 64 LYS CA C 55.770 0.10 1 637 . 64 LYS HA H 4.335 0.01 1 638 . 64 LYS CB C 32.950 0.10 1 639 . 64 LYS HB2 H 1.679 0.01 1 640 . 64 LYS HB3 H 1.785 0.01 1 641 . 64 LYS CG C 24.420 0.08 1 642 . 64 LYS CD C 28.820 0.09 1 643 . 64 LYS CE C 41.960 0.09 1 644 . 64 LYS HG2 H 1.362 0.02 2 645 . 64 LYS HD2 H 1.620 0.01 2 646 . 64 LYS HE3 H 2.928 0.01 2 647 . 65 ALA N N 128.770 8.26 1 648 . 65 ALA H H 7.969 0.01 1 649 . 65 ALA CA C 53.660 0.08 1 650 . 65 ALA HA H 4.040 0.01 1 651 . 65 ALA CB C 20.040 0.04 1 652 . 65 ALA HB H 1.260 0.01 1 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name alpha-PAK _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 1 183 1 ASP HB2 H 2.631 0.01 1 2 183 1 ASP HB3 H 2.762 0.01 1 3 184 2 ALA H H 8.651 0.00 1 4 184 2 ALA HA H 4.387 0.01 1 5 184 2 ALA HB H 1.355 0.01 1 6 185 3 THR H H 8.246 0.03 1 7 185 3 THR HA H 4.470 0.01 1 8 185 3 THR HB H 4.095 0.01 1 9 185 3 THR HG2 H 1.246 0.01 1 10 186 4 PRO HA H 4.611 0.01 1 11 186 4 PRO HB2 H 1.789 0.01 1 12 186 4 PRO HB3 H 2.234 0.01 1 13 186 4 PRO HD2 H 3.629 0.01 1 14 186 4 PRO HD3 H 3.824 0.01 1 15 186 4 PRO HG2 H 1.948 0.01 2 16 187 5 PRO HA H 4.614 0.00 1 17 187 5 PRO HB2 H 1.698 0.02 1 18 187 5 PRO HB3 H 1.791 0.00 1 19 187 5 PRO HD2 H 3.478 0.01 1 20 187 5 PRO HD3 H 3.714 0.01 1 21 187 5 PRO HG2 H 1.947 0.01 2 22 188 6 PRO HA H 4.277 0.01 1 23 188 6 PRO HB2 H 1.693 0.01 1 24 188 6 PRO HB3 H 2.100 0.01 1 25 188 6 PRO HD2 H 3.585 0.01 1 26 188 6 PRO HD3 H 3.740 0.05 1 27 188 6 PRO HG2 H 1.886 0.00 2 28 189 7 VAL H H 8.168 0.02 1 29 189 7 VAL HA H 3.801 0.03 1 30 189 7 VAL HB H 1.875 0.02 1 31 189 7 VAL HG1 H 0.826 0.01 2 32 189 7 VAL HG2 H 0.933 0.01 2 33 190 8 ILE H H 8.387 0.02 1 34 190 8 ILE HA H 3.955 0.02 1 35 190 8 ILE HB H 1.677 0.01 1 36 190 8 ILE HG12 H 1.461 0.01 1 37 190 8 ILE HG13 H 1.601 0.01 1 38 190 8 ILE HG2 H 0.872 0.01 1 39 190 8 ILE HD1 H 0.817 0.01 1 40 191 9 ALA H H 8.218 0.01 1 41 191 9 ALA HA H 4.521 0.01 1 42 191 9 ALA HB H 1.446 0.03 1 43 192 10 PRO HA H 4.397 0.01 1 44 192 10 PRO HB2 H 1.704 0.02 1 45 192 10 PRO HB3 H 2.201 0.01 1 46 192 10 PRO HD2 H 3.587 0.01 1 47 192 10 PRO HD3 H 3.799 0.01 1 48 192 10 PRO HG2 H 1.991 0.01 2 49 193 11 ARG H H 8.390 0.02 1 50 193 11 ARG HA H 4.054 0.00 1 51 193 11 ARG HB2 H 1.635 0.00 1 52 193 11 ARG HB3 H 1.690 0.00 1 53 193 11 ARG HE H 7.229 0.00 1 54 193 11 ARG HG2 H 1.889 0.12 2 55 193 11 ARG HD3 H 3.147 0.12 2 56 194 12 PRO HA H 4.378 0.00 1 57 194 12 PRO HB2 H 1.794 0.01 1 58 194 12 PRO HB3 H 2.227 0.01 1 59 194 12 PRO HD2 H 3.595 0.02 1 60 194 12 PRO HD3 H 3.801 0.05 1 61 194 12 PRO HG2 H 1.957 0.00 2 62 195 13 GLU HA H 4.334 0.01 1 63 195 13 GLU HB2 H 1.839 0.02 1 64 195 13 GLU HB3 H 1.978 0.02 1 65 195 13 GLU HG2 H 2.335 0.01 2 66 197 15 THR H H 8.272 0.00 1 67 197 15 THR HA H 4.030 0.00 1 68 197 15 THR HG2 H 0.843 0.00 1 69 198 16 LYS HA H 4.133 0.00 1 70 198 16 LYS HB2 H 1.646 0.00 1 71 198 16 LYS HB3 H 1.694 0.00 1 72 198 16 LYS HG2 H 1.472 0.00 2 73 199 17 SER H H 8.329 0.02 1 74 199 17 SER HA H 4.429 0.01 1 75 199 17 SER HB2 H 3.773 0.01 1 76 199 17 SER HB3 H 3.844 0.01 1 77 200 18 VAL H H 8.075 0.02 1 78 200 18 VAL HA H 3.995 0.01 1 79 200 18 VAL HB H 1.948 0.01 1 80 200 18 VAL HG2 H 0.734 0.01 2 81 201 19 TYR H H 8.131 0.02 1 82 201 19 TYR HA H 4.564 0.01 1 83 201 19 TYR HB2 H 2.826 0.02 1 84 201 19 TYR HB3 H 3.062 0.01 1 85 201 19 TYR HD1 H 7.072 0.01 3 86 201 19 TYR HE1 H 6.767 0.01 3 87 202 20 THR H H 7.955 0.01 1 88 202 20 THR HA H 4.202 0.02 1 89 202 20 THR HB H 4.076 0.01 1 90 202 20 THR HG2 H 1.090 0.01 1 91 203 21 ARG H H 8.168 0.01 1 92 203 21 ARG HA H 4.342 0.01 1 93 203 21 ARG HB2 H 1.715 0.02 1 94 203 21 ARG HB3 H 1.851 0.01 1 95 203 21 ARG HE H 7.166 0.00 1 96 203 21 ARG HG2 H 1.590 0.01 2 97 203 21 ARG HD3 H 3.152 0.01 2 98 204 22 SER H H 8.004 0.02 1 99 204 22 SER HA H 4.227 0.01 1 100 204 22 SER HB2 H 3.790 0.01 2 stop_ save_