data_5354 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and Interactions of PAS kinase N-terminal PAS domain: Model for intramolecular kinase regulation ; _BMRB_accession_number 5354 _BMRB_flat_file_name bmr5354.str _Entry_type original _Submission_date 2002-04-26 _Accession_date 2002-04-29 _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 Amezcua Carlos A. . 2 Harper Shannon M. . 3 Rutter Jared . . 4 Gardner Kevin H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 656 "13C chemical shifts" 502 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-01-27 original author . stop_ _Original_release_date 2003-01-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Interactions of PAS kinase N-terminal PAS domain: Model for Intramolecular Kinase Regulation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22266135 _PubMed_ID 12377121 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Amezcua Carlos A. . 2 Harper Shannon M. . 3 Rutter Jared . . 4 Gardner Kevin H. . stop_ _Journal_abbreviation Structure _Journal_volume 10 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1349 _Page_last 1361 _Year 2002 _Details . loop_ _Keyword 'PAS domains' 'Serine/Threonine Kinase' 'Ligand Binding' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _Citation_full ; Johnson, B. A., and Blevins, R.A.(1994), Journal of Biomolecular NMR, 4:603-614. ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref-2 _Saveframe_category citation _Citation_full ; F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. Pfeifer and A. Bax (1995) NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J. Biomol. NMR. 6, 277-293. ; _Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8520220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Delaglio F. . . 2 Grzesiek S. . . 3 Vuister 'G. W.' W. . 4 Zhu G. . . 5 Pfeifer J. . . 6 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 277 _Page_last 293 _Year 1995 _Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; save_ ################################## # Molecular system description # ################################## save_system_PAS_Kinase_PAS-A _Saveframe_category molecular_system _Mol_system_name 'Human PAS Kinase PAS-A domain' _Abbreviation_common 'PAS Kinase PAS-A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PAS Kinase PAS-A' $hPASK_PAS-A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hPASK_PAS-A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PAS Kinase PAS-A domain' _Abbreviation_common hPASK_PAS-A _Molecular_mass 12644.5 _Mol_thiol_state 'all free' _Details 'Residues GAMDPEF are vector derived' ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GAMDPEFNKAIFTVDAKTTE ILVANDKACGLLGYSSQDLI GQKLTQFFLRSDSDVVEALS EEHMEADGHAAVVFGTVVDI ISRSGEKIPVSVWMKRMRQE RRLCCVVVLEPVER ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 ASP 5 PRO 6 GLU 7 PHE 8 ASN 9 LYS 10 ALA 11 ILE 12 PHE 13 THR 14 VAL 15 ASP 16 ALA 17 LYS 18 THR 19 THR 20 GLU 21 ILE 22 LEU 23 VAL 24 ALA 25 ASN 26 ASP 27 LYS 28 ALA 29 CYS 30 GLY 31 LEU 32 LEU 33 GLY 34 TYR 35 SER 36 SER 37 GLN 38 ASP 39 LEU 40 ILE 41 GLY 42 GLN 43 LYS 44 LEU 45 THR 46 GLN 47 PHE 48 PHE 49 LEU 50 ARG 51 SER 52 ASP 53 SER 54 ASP 55 VAL 56 VAL 57 GLU 58 ALA 59 LEU 60 SER 61 GLU 62 GLU 63 HIS 64 MET 65 GLU 66 ALA 67 ASP 68 GLY 69 HIS 70 ALA 71 ALA 72 VAL 73 VAL 74 PHE 75 GLY 76 THR 77 VAL 78 VAL 79 ASP 80 ILE 81 ILE 82 SER 83 ARG 84 SER 85 GLY 86 GLU 87 LYS 88 ILE 89 PRO 90 VAL 91 SER 92 VAL 93 TRP 94 MET 95 LYS 96 ARG 97 MET 98 ARG 99 GLN 100 GLU 101 ARG 102 ARG 103 LEU 104 CYS 105 CYS 106 VAL 107 VAL 108 VAL 109 LEU 110 GLU 111 PRO 112 VAL 113 GLU 114 ARG 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 1LL8 "Structure And Interactions Of Pas Kinase N-Terminal Pas Domain: Model For Intramolecular Kinase Regulation" 100.00 114 100.00 100.00 4.73e-77 DBJ BAA09484 "KIAA0135 [Homo sapiens]" 93.86 1351 99.07 100.00 9.04e-63 DBJ BAG09616 "PAS domain-containing serine/threonine-protein kinase [synthetic construct]" 93.86 1330 99.07 100.00 9.53e-63 DBJ BAH13702 "unnamed protein product [Homo sapiens]" 93.86 1288 100.00 100.00 3.27e-63 EMBL CAH18087 "hypothetical protein [Homo sapiens]" 93.86 1323 100.00 100.00 3.39e-63 GB AAH50565 "PASK protein [Homo sapiens]" 93.86 1143 100.00 100.00 1.99e-63 GB AAH63585 "PAS domain containing serine/threonine kinase [Homo sapiens]" 93.86 1323 100.00 100.00 3.39e-63 GB AAK69752 "PAS-kinase [Homo sapiens]" 93.86 1323 100.00 100.00 3.66e-63 GB EAW71236 "PAS domain containing serine/threonine kinase, isoform CRA_a [Homo sapiens]" 93.86 1330 100.00 100.00 3.41e-63 GB EAW71237 "PAS domain containing serine/threonine kinase, isoform CRA_b, partial [Homo sapiens]" 93.86 1135 100.00 100.00 1.74e-63 REF NP_001239048 "PAS domain-containing serine/threonine-protein kinase isoform 1 [Homo sapiens]" 93.86 1330 100.00 100.00 3.41e-63 REF NP_001239049 "PAS domain-containing serine/threonine-protein kinase isoform 2 [Homo sapiens]" 93.86 1323 100.00 100.00 3.39e-63 REF NP_001239051 "PAS domain-containing serine/threonine-protein kinase isoform 3 [Homo sapiens]" 93.86 1288 100.00 100.00 2.77e-63 REF NP_001239053 "PAS domain-containing serine/threonine-protein kinase isoform 4 [Homo sapiens]" 93.86 1143 100.00 100.00 1.99e-63 REF NP_055963 "PAS domain-containing serine/threonine-protein kinase isoform 2 [Homo sapiens]" 93.86 1323 100.00 100.00 3.39e-63 SP Q96RG2 "RecName: Full=PAS domain-containing serine/threonine-protein kinase; Short=PAS-kinase; Short=PASKIN; Short=hPASK [Homo sapiens]" 93.86 1323 100.00 100.00 3.39e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hPASK_PAS-A 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 $hPASK_PAS-A 'recombinant technology' 'E. coli' Escherichia coli DE3 . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hPASK_PAS-A . mM 0.8 1.2 '[U-15N; U-13C]' stop_ save_ ############################ # Computer software used # ############################ save_NMRVIEW _Saveframe_category software _Name NMRVIEW _Version 5.04 loop_ _Task 'Data Analysis' stop_ _Details . _Citation_label $ref-1 save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'Data Processing' stop_ _Details . _Citation_label $ref-2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_C(CO)NNH_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'C(CO)NNH TOCSY' _Sample_label $sample_1 save_ save_H(CCO)NNH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'H(CCO)NNH TOCSY' _Sample_label $sample_1 save_ save_HCCH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label $sample_1 save_ save_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label $sample_1 save_ save_DQF_COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'DQF COSY' _Sample_label $sample_1 save_ save_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label $sample_1 save_ save_15N-Edited_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-Edited NOESY' _Sample_label $sample_1 save_ save_13C,15N-Edited_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N-Edited NOESY' _Sample_label $sample_1 save_ save_1H-15N_IPAP_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N IPAP' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_experimental_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 298 1 K 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 . . . 1.000000000 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $experimental_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PAS Kinase PAS-A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 ALA N N 124.326 0.2 1 2 . 2 ALA H H 8.334 0.05 1 3 . 2 ALA CA C 53.217 0.3 1 4 . 2 ALA HA H 4.152 0.05 1 5 . 2 ALA CB C 19.176 0.3 1 6 . 2 ALA HB H 1.336 0.05 1 7 . 2 ALA C C 177.802 0.3 1 8 . 3 MET N N 117.927 0.2 1 9 . 3 MET H H 8.415 0.05 1 10 . 3 MET CA C 55.178 0.3 1 11 . 3 MET HA H 4.459 0.05 1 12 . 3 MET CB C 32.644 0.3 1 13 . 3 MET HB3 H 1.974 0.05 2 14 . 3 MET HB2 H 2.068 0.05 2 15 . 3 MET CG C 32.120 0.3 1 16 . 3 MET HG3 H 2.412 0.05 2 17 . 3 MET HG2 H 2.516 0.05 2 18 . 3 MET CE C 16.924 0.3 1 19 . 3 MET HE H 2.016 0.05 1 20 . 3 MET C C 175.739 0.3 1 21 . 4 ASP N N 123.009 0.2 1 22 . 4 ASP H H 8.098 0.05 1 23 . 4 ASP CA C 52.524 0.3 1 24 . 4 ASP HA H 4.822 0.05 1 25 . 4 ASP CB C 40.978 0.3 1 26 . 4 ASP HB3 H 2.599 0.05 2 27 . 4 ASP HB2 H 2.711 0.05 2 28 . 5 PRO CA C 64.231 0.3 1 29 . 5 PRO HA H 4.354 0.05 1 30 . 5 PRO CB C 32.050 0.3 1 31 . 5 PRO HB3 H 1.823 0.05 1 32 . 5 PRO HB2 H 2.174 0.05 1 33 . 5 PRO CG C 27.301 0.3 1 34 . 5 PRO HG3 H 2.006 0.05 1 35 . 5 PRO HG2 H 2.006 0.05 1 36 . 5 PRO CD C 51.032 0.3 1 37 . 5 PRO HD3 H 3.804 0.05 2 38 . 5 PRO HD2 H 3.872 0.05 2 39 . 5 PRO C C 177.366 0.3 1 40 . 6 GLU N N 118.544 0.2 1 41 . 6 GLU H H 8.521 0.05 1 42 . 6 GLU CA C 57.189 0.3 1 43 . 6 GLU HA H 4.125 0.05 1 44 . 6 GLU CB C 30.140 0.3 1 45 . 6 GLU HB3 H 1.892 0.05 1 46 . 6 GLU HB2 H 1.892 0.05 1 47 . 6 GLU CG C 36.471 0.3 1 48 . 6 GLU HG3 H 1.947 0.05 2 49 . 6 GLU HG2 H 2.135 0.05 2 50 . 6 GLU C C 176.624 0.3 1 51 . 7 PHE N N 119.100 0.2 1 52 . 7 PHE H H 7.809 0.05 1 53 . 7 PHE CA C 58.800 0.3 1 54 . 7 PHE HA H 4.470 0.05 1 55 . 7 PHE CB C 39.332 0.3 1 56 . 7 PHE HB3 H 3.162 0.05 1 57 . 7 PHE HB2 H 3.162 0.05 1 58 . 7 PHE CD1 C 130.023 0.3 1 59 . 7 PHE HD1 H 7.292 0.05 1 60 . 7 PHE CE1 C 131.638 0.3 1 61 . 7 PHE HE1 H 7.375 0.05 1 62 . 7 PHE CE2 C 131.638 0.3 1 63 . 7 PHE HE2 H 7.375 0.05 1 64 . 7 PHE CD2 C 130.023 0.3 1 65 . 7 PHE HD2 H 7.292 0.05 1 66 . 7 PHE C C 175.842 0.3 1 67 . 8 ASN N N 119.238 0.2 1 68 . 8 ASN H H 8.176 0.05 1 69 . 8 ASN CA C 53.092 0.3 1 70 . 8 ASN HA H 4.614 0.05 1 71 . 8 ASN CB C 38.769 0.3 1 72 . 8 ASN HB3 H 2.496 0.05 2 73 . 8 ASN HB2 H 2.837 0.05 2 74 . 8 ASN CG C 177.240 0.3 1 75 . 8 ASN ND2 N 112.168 0.2 1 76 . 8 ASN HD21 H 7.592 0.05 1 77 . 8 ASN HD22 H 6.894 0.05 1 78 . 8 ASN C C 174.255 0.3 1 79 . 9 LYS N N 117.136 0.2 1 80 . 9 LYS H H 7.356 0.05 1 81 . 9 LYS CA C 55.011 0.3 1 82 . 9 LYS HA H 4.560 0.05 1 83 . 9 LYS CB C 34.802 0.3 1 84 . 9 LYS HB3 H 1.576 0.05 2 85 . 9 LYS HB2 H 1.644 0.05 2 86 . 9 LYS CG C 25.245 0.3 1 87 . 9 LYS HG3 H 1.228 0.05 2 88 . 9 LYS HG2 H 1.334 0.05 2 89 . 9 LYS CD C 29.286 0.3 1 90 . 9 LYS HD3 H 1.457 0.05 2 91 . 9 LYS HD2 H 1.509 0.05 2 92 . 9 LYS CE C 42.473 0.3 1 93 . 9 LYS HE3 H 2.851 0.05 1 94 . 9 LYS HE2 H 2.851 0.05 1 95 . 9 LYS C C 174.951 0.3 1 96 . 10 ALA N N 125.932 0.2 1 97 . 10 ALA H H 8.613 0.05 1 98 . 10 ALA CA C 51.900 0.3 1 99 . 10 ALA HA H 4.371 0.05 1 100 . 10 ALA CB C 19.219 0.3 1 101 . 10 ALA HB H 1.285 0.05 1 102 . 10 ALA C C 174.531 0.3 1 103 . 11 ILE N N 122.013 0.2 1 104 . 11 ILE H H 7.636 0.05 1 105 . 11 ILE CA C 61.001 0.3 1 106 . 11 ILE HA H 5.046 0.05 1 107 . 11 ILE CB C 41.109 0.3 1 108 . 11 ILE HB H 1.372 0.05 1 109 . 11 ILE CG1 C 27.224 0.3 1 110 . 11 ILE HG13 H 1.442 0.05 4 111 . 11 ILE HG12 H 1.442 0.05 1 112 . 11 ILE CD1 C 13.646 0.3 1 113 . 11 ILE HD1 H 0.782 0.05 1 114 . 11 ILE CG2 C 17.594 0.3 1 115 . 11 ILE HG2 H 0.780 0.05 1 116 . 11 ILE C C 174.935 0.3 1 117 . 12 PHE N N 124.820 0.2 1 118 . 12 PHE H H 9.380 0.05 1 119 . 12 PHE CA C 55.617 0.3 1 120 . 12 PHE HA H 5.351 0.05 1 121 . 12 PHE CB C 43.411 0.3 1 122 . 12 PHE HB3 H 2.939 0.05 1 123 . 12 PHE HB2 H 2.939 0.05 1 124 . 12 PHE CD1 C 132.012 0.3 1 125 . 12 PHE HD1 H 7.195 0.05 1 126 . 12 PHE CE1 C 131.094 0.3 1 127 . 12 PHE HE1 H 6.985 0.05 1 128 . 12 PHE CZ C 129.139 0.3 1 129 . 12 PHE HZ H 6.919 0.05 1 130 . 12 PHE CE2 C 131.094 0.3 1 131 . 12 PHE HE2 H 6.985 0.05 1 132 . 12 PHE CD2 C 132.012 0.3 1 133 . 12 PHE HD2 H 7.195 0.05 1 134 . 12 PHE C C 175.895 0.3 1 135 . 13 THR N N 118.546 0.2 1 136 . 13 THR H H 9.092 0.05 1 137 . 13 THR CA C 63.201 0.3 1 138 . 13 THR HA H 5.235 0.05 1 139 . 13 THR CB C 69.046 0.3 1 140 . 13 THR HB H 4.004 0.05 1 141 . 13 THR CG2 C 21.679 0.3 1 142 . 13 THR HG2 H 1.159 0.05 1 143 . 13 THR C C 174.938 0.3 1 144 . 14 VAL N N 119.785 0.2 1 145 . 14 VAL H H 9.471 0.05 1 146 . 14 VAL CA C 57.236 0.3 1 147 . 14 VAL HA H 5.608 0.05 1 148 . 14 VAL CB C 34.694 0.3 1 149 . 14 VAL HB H 1.920 0.05 1 150 . 14 VAL CG2 C 19.292 0.3 1 151 . 14 VAL HG2 H 0.708 0.05 2 152 . 14 VAL CG1 C 22.736 0.3 1 153 . 14 VAL HG1 H 0.870 0.05 2 154 . 14 VAL C C 175.117 0.3 1 155 . 15 ASP N N 124.131 0.2 1 156 . 15 ASP H H 8.835 0.05 1 157 . 15 ASP CA C 55.493 0.3 1 158 . 15 ASP HA H 4.581 0.05 1 159 . 15 ASP CB C 44.304 0.3 1 160 . 15 ASP HB3 H 2.655 0.05 2 161 . 15 ASP HB2 H 2.826 0.05 2 162 . 15 ASP C C 177.583 0.3 1 163 . 16 ALA N N 129.236 0.2 1 164 . 16 ALA H H 8.646 0.05 1 165 . 16 ALA CA C 54.993 0.3 1 166 . 16 ALA HA H 4.023 0.05 1 167 . 16 ALA CB C 19.502 0.3 1 168 . 16 ALA HB H 1.230 0.05 1 169 . 16 ALA C C 176.711 0.3 1 170 . 17 LYS N N 114.866 0.2 1 171 . 17 LYS H H 8.546 0.05 1 172 . 17 LYS CA C 57.881 0.3 1 173 . 17 LYS HA H 4.384 0.05 1 174 . 17 LYS CB C 33.047 0.3 1 175 . 17 LYS HB3 H 2.015 0.05 1 176 . 17 LYS HB2 H 2.015 0.05 1 177 . 17 LYS CG C 25.058 0.3 1 178 . 17 LYS HG3 H 1.441 0.05 2 179 . 17 LYS HG2 H 1.562 0.05 2 180 . 17 LYS CD C 28.876 0.3 1 181 . 17 LYS HD3 H 1.762 0.05 1 182 . 17 LYS HD2 H 1.762 0.05 1 183 . 17 LYS CE C 42.230 0.3 1 184 . 17 LYS HE3 H 3.033 0.05 1 185 . 17 LYS HE2 H 3.033 0.05 1 186 . 17 LYS C C 178.653 0.3 1 187 . 18 THR N N 107.084 0.2 1 188 . 18 THR H H 8.517 0.05 1 189 . 18 THR CA C 61.747 0.3 1 190 . 18 THR HA H 4.494 0.05 1 191 . 18 THR CB C 71.067 0.3 1 192 . 18 THR HB H 4.349 0.05 1 193 . 18 THR CG2 C 21.073 0.3 1 194 . 18 THR HG2 H 1.251 0.05 1 195 . 18 THR C C 178.016 0.3 1 196 . 19 THR N N 114.722 0.2 1 197 . 19 THR H H 8.318 0.05 1 198 . 19 THR CA C 64.943 0.3 1 199 . 19 THR HA H 4.093 0.05 1 200 . 19 THR CB C 68.809 0.3 1 201 . 19 THR HB H 4.417 0.05 1 202 . 19 THR CG2 C 22.677 0.3 1 203 . 19 THR HG2 H 1.129 0.05 1 204 . 19 THR C C 173.085 0.3 1 205 . 20 GLU N N 122.917 0.2 1 206 . 20 GLU H H 8.363 0.05 1 207 . 20 GLU CA C 57.595 0.3 1 208 . 20 GLU HA H 3.980 0.05 1 209 . 20 GLU CB C 30.490 0.3 1 210 . 20 GLU HB3 H 1.633 0.05 1 211 . 20 GLU HB2 H 1.633 0.05 1 212 . 20 GLU CG C 36.210 0.3 1 213 . 20 GLU HG3 H 1.970 0.05 2 214 . 20 GLU HG2 H 2.072 0.05 2 215 . 20 GLU C C 176.487 0.3 1 216 . 21 ILE N N 126.264 0.2 1 217 . 21 ILE H H 9.312 0.05 1 218 . 21 ILE CA C 64.115 0.3 1 219 . 21 ILE HA H 3.927 0.05 1 220 . 21 ILE CB C 38.471 0.3 1 221 . 21 ILE HB H 2.238 0.05 1 222 . 21 ILE CG1 C 29.728 0.3 1 223 . 21 ILE HG13 H 2.164 0.05 4 224 . 21 ILE HG12 H 2.164 0.05 1 225 . 21 ILE CD1 C 14.401 0.3 1 226 . 21 ILE HD1 H 0.770 0.05 1 227 . 21 ILE CG2 C 18.545 0.3 1 228 . 21 ILE HG2 H 0.969 0.05 4 229 . 21 ILE C C 175.703 0.3 1 230 . 22 LEU N N 130.102 0.2 1 231 . 22 LEU H H 9.404 0.05 1 232 . 22 LEU CA C 55.807 0.3 1 233 . 22 LEU HA H 4.544 0.05 1 234 . 22 LEU CB C 42.539 0.3 1 235 . 22 LEU HB3 H 1.795 0.05 1 236 . 22 LEU HB2 H 1.795 0.05 1 237 . 22 LEU CG C 27.151 0.3 1 238 . 22 LEU HG H 1.628 0.05 1 239 . 22 LEU CD1 C 21.842 0.3 1 240 . 22 LEU HD1 H 0.754 0.05 2 241 . 22 LEU CD2 C 25.982 0.3 1 242 . 22 LEU HD2 H 0.789 0.05 2 243 . 22 LEU C C 177.025 0.3 1 244 . 23 VAL N N 116.865 0.2 1 245 . 23 VAL H H 7.868 0.05 1 246 . 23 VAL CA C 61.675 0.3 1 247 . 23 VAL HA H 4.130 0.05 1 248 . 23 VAL CB C 36.503 0.3 1 249 . 23 VAL HB H 1.980 0.05 1 250 . 23 VAL CG2 C 20.903 0.3 1 251 . 23 VAL HG2 H 0.938 0.05 4 252 . 23 VAL CG1 C 21.679 0.3 1 253 . 23 VAL HG1 H 0.976 0.05 2 254 . 23 VAL C C 173.472 0.3 1 255 . 24 ALA N N 128.018 0.2 1 256 . 24 ALA H H 8.287 0.05 1 257 . 24 ALA CA C 51.288 0.3 1 258 . 24 ALA HA H 4.922 0.05 1 259 . 24 ALA CB C 22.723 0.3 1 260 . 24 ALA HB H 1.149 0.05 1 261 . 24 ALA C C 175.573 0.3 1 262 . 25 ASN N N 120.188 0.2 1 263 . 25 ASN H H 7.849 0.05 1 264 . 25 ASN CA C 51.271 0.3 1 265 . 25 ASN HA H 4.793 0.05 1 266 . 25 ASN CB C 38.011 0.3 1 267 . 25 ASN HB3 H 2.979 0.05 2 268 . 25 ASN HB2 H 3.620 0.05 2 269 . 25 ASN CG C 177.826 0.3 1 270 . 25 ASN ND2 N 112.804 0.2 1 271 . 25 ASN HD21 H 8.147 0.05 1 272 . 25 ASN HD22 H 7.798 0.05 1 273 . 25 ASN C C 174.591 0.3 1 274 . 26 ASP N N 120.180 0.2 1 275 . 26 ASP H H 8.627 0.05 1 276 . 26 ASP CA C 58.184 0.3 1 277 . 26 ASP HA H 4.323 0.05 1 278 . 26 ASP CB C 39.741 0.3 1 279 . 26 ASP HB3 H 2.706 0.05 1 280 . 26 ASP HB2 H 2.706 0.05 1 281 . 26 ASP C C 179.664 0.3 1 282 . 27 LYS N N 120.358 0.2 1 283 . 27 LYS H H 8.144 0.05 1 284 . 27 LYS CA C 57.895 0.3 1 285 . 27 LYS HA H 4.071 0.05 1 286 . 27 LYS CB C 30.935 0.3 1 287 . 27 LYS HB3 H 1.763 0.05 1 288 . 27 LYS HB2 H 1.643 0.05 1 289 . 27 LYS CG C 24.786 0.3 1 290 . 27 LYS HG3 H 1.288 0.05 1 291 . 27 LYS HG2 H 1.288 0.05 1 292 . 27 LYS CD C 28.069 0.3 1 293 . 27 LYS HD3 H 1.549 0.05 1 294 . 27 LYS HD2 H 1.549 0.05 1 295 . 27 LYS CE C 42.315 0.3 1 296 . 27 LYS HE3 H 2.901 0.05 1 297 . 27 LYS HE2 H 2.901 0.05 1 298 . 27 LYS C C 178.467 0.3 1 299 . 28 ALA N N 123.080 0.2 1 300 . 28 ALA H H 7.788 0.05 1 301 . 28 ALA CA C 55.893 0.3 1 302 . 28 ALA HA H 3.723 0.05 1 303 . 28 ALA CB C 17.805 0.3 1 304 . 28 ALA HB H 0.766 0.05 1 305 . 28 ALA C C 178.476 0.3 1 306 . 29 CYS N N 115.242 0.2 1 307 . 29 CYS H H 7.615 0.05 1 308 . 29 CYS CA C 63.870 0.3 1 309 . 29 CYS HA H 4.008 0.05 1 310 . 29 CYS CB C 26.424 0.3 1 311 . 29 CYS HB3 H 3.092 0.05 2 312 . 29 CYS HB2 H 3.411 0.05 2 313 . 29 CYS C C 178.193 0.3 1 314 . 30 GLY N N 106.679 0.2 1 315 . 30 GLY H H 8.302 0.05 1 316 . 30 GLY CA C 46.675 0.3 1 317 . 30 GLY HA3 H 3.832 0.05 1 318 . 30 GLY HA2 H 3.832 0.05 1 319 . 30 GLY C C 175.741 0.3 1 320 . 31 LEU N N 122.651 0.2 1 321 . 31 LEU H H 8.145 0.05 1 322 . 31 LEU CA C 57.471 0.3 1 323 . 31 LEU HA H 4.121 0.05 1 324 . 31 LEU CB C 42.662 0.3 1 325 . 31 LEU HB3 H 1.671 0.05 1 326 . 31 LEU HB2 H 1.832 0.05 1 327 . 31 LEU CG C 27.160 0.3 1 328 . 31 LEU HG H 1.534 0.05 1 329 . 31 LEU CD1 C 23.992 0.3 1 330 . 31 LEU HD1 H 0.901 0.05 2 331 . 31 LEU CD2 C 26.222 0.3 1 332 . 31 LEU HD2 H 0.807 0.05 2 333 . 31 LEU C C 177.909 0.3 1 334 . 32 LEU N N 112.398 0.2 1 335 . 32 LEU H H 7.351 0.05 1 336 . 32 LEU CA C 56.075 0.3 1 337 . 32 LEU HA H 4.170 0.05 1 338 . 32 LEU CB C 42.758 0.3 1 339 . 32 LEU HB3 H 1.592 0.05 1 340 . 32 LEU HB2 H 1.592 0.05 1 341 . 32 LEU CG C 27.542 0.3 1 342 . 32 LEU HG H 1.730 0.05 1 343 . 32 LEU CD1 C 25.410 0.3 1 344 . 32 LEU HD1 H 0.338 0.05 2 345 . 32 LEU CD2 C 23.023 0.3 1 346 . 32 LEU HD2 H 0.570 0.05 2 347 . 32 LEU C C 177.033 0.3 1 348 . 33 GLY N N 106.771 0.2 1 349 . 33 GLY H H 8.103 0.05 1 350 . 33 GLY CA C 46.047 0.3 1 351 . 33 GLY HA3 H 3.784 0.05 2 352 . 33 GLY HA2 H 4.148 0.05 2 353 . 33 GLY C C 174.041 0.3 1 354 . 34 TYR N N 117.548 0.2 1 355 . 34 TYR H H 7.554 0.05 1 356 . 34 TYR CA C 56.711 0.3 1 357 . 34 TYR HA H 4.851 0.05 1 358 . 34 TYR CB C 43.982 0.3 1 359 . 34 TYR HB3 H 2.329 0.05 2 360 . 34 TYR HB2 H 3.268 0.05 2 361 . 34 TYR CD1 C 133.475 0.3 1 362 . 34 TYR HD1 H 7.010 0.05 1 363 . 34 TYR CE1 C 117.988 0.3 1 364 . 34 TYR HE1 H 6.904 0.05 1 365 . 34 TYR CE2 C 117.988 0.3 1 366 . 34 TYR HE2 H 6.904 0.05 1 367 . 34 TYR CD2 C 133.475 0.3 1 368 . 34 TYR HD2 H 7.010 0.05 1 369 . 34 TYR C C 175.036 0.3 1 370 . 35 SER N N 115.538 0.2 1 371 . 35 SER H H 9.028 0.05 1 372 . 35 SER CA C 57.441 0.3 1 373 . 35 SER HA H 4.596 0.05 1 374 . 35 SER CB C 64.762 0.3 1 375 . 35 SER HB3 H 4.068 0.05 1 376 . 35 SER HB2 H 4.195 0.05 1 377 . 35 SER C C 175.814 0.3 1 378 . 36 SER N N 118.281 0.2 1 379 . 36 SER H H 9.101 0.05 1 380 . 36 SER CA C 62.683 0.3 1 381 . 36 SER HA H 4.024 0.05 1 382 . 36 SER CB C 62.921 0.3 1 383 . 36 SER HB3 H 3.914 0.05 2 384 . 36 SER C C 176.873 0.3 1 385 . 37 GLN N N 117.870 0.2 1 386 . 37 GLN H H 8.429 0.05 1 387 . 37 GLN CA C 58.746 0.3 1 388 . 37 GLN HA H 4.131 0.05 1 389 . 37 GLN CB C 27.966 0.3 1 390 . 37 GLN HB3 H 2.081 0.05 2 391 . 37 GLN HB2 H 2.131 0.05 2 392 . 37 GLN CG C 33.854 0.3 1 393 . 37 GLN HG3 H 2.474 0.05 1 394 . 37 GLN HG2 H 2.474 0.05 1 395 . 37 GLN CD C 180.795 0.3 1 396 . 37 GLN NE2 N 112.206 0.2 1 397 . 37 GLN HE21 H 7.620 0.05 1 398 . 37 GLN HE22 H 6.871 0.05 1 399 . 37 GLN C C 177.287 0.3 1 400 . 38 ASP N N 117.526 0.2 1 401 . 38 ASP H H 7.574 0.05 1 402 . 38 ASP CA C 55.595 0.3 1 403 . 38 ASP HA H 4.704 0.05 1 404 . 38 ASP CB C 41.904 0.3 1 405 . 38 ASP HB3 H 2.877 0.05 2 406 . 38 ASP HB2 H 2.958 0.05 2 407 . 38 ASP C C 176.425 0.3 1 408 . 39 LEU N N 119.701 0.2 1 409 . 39 LEU H H 7.751 0.05 1 410 . 39 LEU CA C 56.198 0.3 1 411 . 39 LEU HA H 4.089 0.05 1 412 . 39 LEU CB C 44.366 0.3 1 413 . 39 LEU HB3 H 1.595 0.05 1 414 . 39 LEU HB2 H 1.456 0.05 1 415 . 39 LEU CG C 26.617 0.3 1 416 . 39 LEU HG H 1.534 0.05 1 417 . 39 LEU CD1 C 26.026 0.3 1 418 . 39 LEU HD1 H 0.622 0.05 2 419 . 39 LEU CD2 C 25.585 0.3 1 420 . 39 LEU HD2 H 0.487 0.05 2 421 . 39 LEU C C 176.896 0.3 1 422 . 40 ILE N N 117.791 0.2 1 423 . 40 ILE H H 7.684 0.05 1 424 . 40 ILE CA C 63.480 0.3 1 425 . 40 ILE HA H 3.579 0.05 1 426 . 40 ILE CB C 36.402 0.3 1 427 . 40 ILE HB H 1.916 0.05 1 428 . 40 ILE CG1 C 28.253 0.3 1 429 . 40 ILE HG13 H 1.403 0.05 2 430 . 40 ILE HG12 H 1.574 0.05 2 431 . 40 ILE CD1 C 12.295 0.3 1 432 . 40 ILE HD1 H 0.827 0.05 1 433 . 40 ILE CG2 C 17.534 0.3 1 434 . 40 ILE HG2 H 0.994 0.05 1 435 . 40 ILE C C 178.030 0.3 1 436 . 41 GLY N N 116.528 0.2 1 437 . 41 GLY H H 9.154 0.05 1 438 . 41 GLY CA C 45.063 0.3 1 439 . 41 GLY HA3 H 3.810 0.05 2 440 . 41 GLY HA2 H 4.555 0.05 2 441 . 41 GLY C C 175.314 0.3 1 442 . 42 GLN N N 118.982 0.2 1 443 . 42 GLN H H 8.219 0.05 1 444 . 42 GLN CA C 55.091 0.3 1 445 . 42 GLN HA H 4.468 0.05 1 446 . 42 GLN CB C 28.989 0.3 1 447 . 42 GLN HB3 H 2.171 0.05 2 448 . 42 GLN HB2 H 2.234 0.05 2 449 . 42 GLN CG C 34.459 0.3 1 450 . 42 GLN HG3 H 2.330 0.05 2 451 . 42 GLN HG2 H 2.471 0.05 2 452 . 42 GLN CD C 179.714 0.3 1 453 . 42 GLN NE2 N 113.050 0.2 1 454 . 42 GLN HE21 H 7.587 0.05 1 455 . 42 GLN HE22 H 6.379 0.05 1 456 . 42 GLN C C 175.658 0.3 1 457 . 43 LYS N N 120.661 0.2 1 458 . 43 LYS H H 8.545 0.05 1 459 . 43 LYS CA C 56.724 0.3 1 460 . 43 LYS HA H 4.282 0.05 1 461 . 43 LYS CB C 32.761 0.3 1 462 . 43 LYS HB3 H 1.646 0.05 2 463 . 43 LYS HB2 H 1.817 0.05 2 464 . 43 LYS CG C 25.774 0.3 1 465 . 43 LYS HG3 H 1.292 0.05 2 466 . 43 LYS HG2 H 1.595 0.05 2 467 . 43 LYS CE C 42.227 0.3 1 468 . 43 LYS HE3 H 3.015 0.05 1 469 . 43 LYS HE2 H 3.015 0.05 1 470 . 43 LYS C C 177.735 0.3 1 471 . 44 LEU N N 125.258 0.2 1 472 . 44 LEU H H 8.611 0.05 1 473 . 44 LEU CA C 57.444 0.3 1 474 . 44 LEU HA H 4.124 0.05 1 475 . 44 LEU CB C 42.700 0.3 1 476 . 44 LEU HB3 H 1.578 0.05 1 477 . 44 LEU HB2 H 1.487 0.05 1 478 . 44 LEU CG C 26.459 0.3 1 479 . 44 LEU HG H 1.618 0.05 1 480 . 44 LEU CD1 C 21.663 0.3 1 481 . 44 LEU HD1 H 0.160 0.05 2 482 . 44 LEU CD2 C 26.377 0.3 1 483 . 44 LEU HD2 H 0.612 0.05 2 484 . 44 LEU C C 177.528 0.3 1 485 . 45 THR N N 102.960 0.2 1 486 . 45 THR H H 7.433 0.05 1 487 . 45 THR CA C 64.720 0.3 1 488 . 45 THR HA H 3.696 0.05 1 489 . 45 THR CB C 68.249 0.3 1 490 . 45 THR HB H 4.306 0.05 1 491 . 45 THR CG2 C 23.246 0.3 1 492 . 45 THR HG2 H 1.310 0.05 1 493 . 45 THR C C 176.268 0.3 1 494 . 46 GLN N N 118.720 0.2 1 495 . 46 GLN H H 7.266 0.05 1 496 . 46 GLN CA C 57.304 0.3 1 497 . 46 GLN HA H 4.072 0.05 1 498 . 46 GLN CB C 28.550 0.3 1 499 . 46 GLN HB3 H 1.573 0.05 1 500 . 46 GLN HB2 H 1.739 0.05 1 501 . 46 GLN CG C 33.878 0.3 1 502 . 46 GLN HG3 H 1.557 0.05 2 503 . 46 GLN HG2 H 2.125 0.05 2 504 . 46 GLN CD C 180.581 0.3 1 505 . 46 GLN NE2 N 112.526 0.2 1 506 . 46 GLN HE22 H 7.030 0.05 1 507 . 46 GLN HE21 H 7.219 0.05 1 508 . 46 GLN C C 176.408 0.3 1 509 . 47 PHE N N 116.048 0.2 1 510 . 47 PHE H H 7.548 0.05 1 511 . 47 PHE CA C 58.808 0.3 1 512 . 47 PHE HA H 4.469 0.05 1 513 . 47 PHE CB C 38.748 0.3 1 514 . 47 PHE HB3 H 2.480 0.05 2 515 . 47 PHE HB2 H 3.370 0.05 2 516 . 47 PHE CD1 C 132.198 0.3 1 517 . 47 PHE HD1 H 7.444 0.05 1 518 . 47 PHE CE1 C 130.572 0.3 1 519 . 47 PHE HE1 H 6.974 0.05 1 520 . 47 PHE CZ C 129.273 0.3 1 521 . 47 PHE HZ H 6.655 0.05 1 522 . 47 PHE CE2 C 130.572 0.3 1 523 . 47 PHE HE2 H 6.974 0.05 1 524 . 47 PHE CD2 C 132.198 0.3 1 525 . 47 PHE HD2 H 7.444 0.05 1 526 . 47 PHE C C 173.993 0.3 1 527 . 48 PHE N N 116.376 0.2 1 528 . 48 PHE H H 7.077 0.05 1 529 . 48 PHE CA C 56.628 0.3 1 530 . 48 PHE HA H 4.963 0.05 1 531 . 48 PHE CB C 40.148 0.3 1 532 . 48 PHE HB3 H 2.871 0.05 1 533 . 48 PHE HB2 H 3.139 0.05 1 534 . 48 PHE CD1 C 132.508 0.3 1 535 . 48 PHE HD1 H 7.191 0.05 1 536 . 48 PHE CE1 C 131.087 0.3 1 537 . 48 PHE HE1 H 7.101 0.05 1 538 . 48 PHE HZ H 7.063 0.05 1 539 . 48 PHE CE2 C 131.087 0.3 1 540 . 48 PHE HE2 H 7.101 0.05 1 541 . 48 PHE CD2 C 132.508 0.3 1 542 . 48 PHE HD2 H 7.191 0.05 1 543 . 48 PHE C C 175.942 0.3 1 544 . 49 LEU N N 123.685 0.2 1 545 . 49 LEU H H 8.384 0.05 1 546 . 49 LEU CA C 56.604 0.3 1 547 . 49 LEU HA H 4.281 0.05 1 548 . 49 LEU CB C 42.800 0.3 1 549 . 49 LEU HB3 H 1.460 0.05 2 550 . 49 LEU HB2 H 1.820 0.05 2 551 . 49 LEU CG C 26.552 0.3 1 552 . 49 LEU HG H 1.629 0.05 1 553 . 49 LEU CD1 C 26.659 0.3 1 554 . 49 LEU HD1 H 0.915 0.05 2 555 . 49 LEU CD2 C 25.174 0.3 1 556 . 49 LEU HD2 H 0.930 0.05 2 557 . 50 ARG CA C 55.290 0.3 1 558 . 50 ARG HA H 4.569 0.05 1 559 . 50 ARG CB C 31.482 0.3 1 560 . 50 ARG HB3 H 1.793 0.05 2 561 . 50 ARG HB2 H 2.012 0.05 2 562 . 50 ARG CG C 27.150 0.3 1 563 . 50 ARG HG3 H 1.632 0.05 2 564 . 50 ARG HG2 H 1.708 0.05 2 565 . 50 ARG CD C 43.167 0.3 1 566 . 50 ARG HD3 H 3.175 0.05 2 567 . 50 ARG HD2 H 3.284 0.05 2 568 . 50 ARG NE N 84.538 0.2 1 569 . 50 ARG HE H 7.713 0.05 1 570 . 50 ARG C C 176.423 0.3 1 571 . 51 SER N N 117.362 0.2 1 572 . 51 SER H H 8.720 0.05 1 573 . 51 SER CA C 58.838 0.3 1 574 . 51 SER HA H 4.431 0.05 1 575 . 51 SER CB C 63.651 0.3 1 576 . 51 SER HB3 H 3.860 0.05 2 577 . 51 SER HB2 H 4.118 0.05 2 578 . 51 SER C C 174.285 0.3 1 579 . 52 ASP N N 121.015 0.2 1 580 . 52 ASP H H 8.382 0.05 1 581 . 52 ASP CA C 54.169 0.3 1 582 . 52 ASP HA H 5.451 0.05 1 583 . 52 ASP CB C 43.462 0.3 1 584 . 52 ASP HB3 H 2.496 0.05 2 585 . 52 ASP HB2 H 2.204 0.05 2 586 . 52 ASP C C 176.494 0.3 1 587 . 53 SER N N 113.786 0.2 1 588 . 53 SER H H 7.650 0.05 1 589 . 53 SER CA C 58.832 0.3 1 590 . 53 SER HA H 4.345 0.05 1 591 . 53 SER CB C 64.585 0.3 1 592 . 53 SER HB3 H 4.004 0.05 2 593 . 53 SER HB2 H 3.885 0.05 2 594 . 53 SER C C 174.797 0.3 1 595 . 54 ASP N N 121.666 0.2 1 596 . 54 ASP H H 8.505 0.05 1 597 . 54 ASP CA C 56.244 0.3 1 598 . 54 ASP HA H 4.415 0.05 1 599 . 54 ASP CB C 39.963 0.3 1 600 . 54 ASP HB3 H 2.773 0.05 1 601 . 54 ASP HB2 H 2.773 0.05 1 602 . 54 ASP C C 178.224 0.3 1 603 . 55 VAL N N 120.139 0.2 1 604 . 55 VAL H H 7.576 0.05 1 605 . 55 VAL CA C 64.974 0.3 1 606 . 55 VAL HA H 3.301 0.05 1 607 . 55 VAL CB C 31.862 0.3 1 608 . 55 VAL HB H 1.741 0.05 1 609 . 55 VAL CG2 C 21.529 0.3 1 610 . 55 VAL HG2 H 0.647 0.05 2 611 . 55 VAL CG1 C 20.493 0.3 1 612 . 55 VAL HG1 H 0.480 0.05 2 613 . 55 VAL C C 176.087 0.3 1 614 . 56 VAL N N 118.929 0.2 1 615 . 56 VAL H H 7.409 0.05 1 616 . 56 VAL CA C 66.174 0.3 1 617 . 56 VAL HA H 3.415 0.05 1 618 . 56 VAL CB C 31.485 0.3 1 619 . 56 VAL HB H 1.931 0.05 1 620 . 56 VAL CG2 C 22.941 0.3 1 621 . 56 VAL HG2 H 0.779 0.05 2 622 . 56 VAL CG1 C 21.676 0.3 1 623 . 56 VAL HG1 H 0.866 0.05 2 624 . 56 VAL C C 178.632 0.3 1 625 . 57 GLU N N 121.207 0.2 1 626 . 57 GLU H H 8.118 0.05 1 627 . 57 GLU CA C 59.433 0.3 1 628 . 57 GLU HA H 3.988 0.05 1 629 . 57 GLU CB C 29.353 0.3 1 630 . 57 GLU HB3 H 2.016 0.05 1 631 . 57 GLU HB2 H 2.016 0.05 1 632 . 57 GLU CG C 36.417 0.3 1 633 . 57 GLU HG3 H 2.217 0.05 2 634 . 57 GLU HG2 H 2.352 0.05 2 635 . 57 GLU C C 178.550 0.3 1 636 . 58 ALA N N 121.194 0.2 1 637 . 58 ALA H H 7.733 0.05 1 638 . 58 ALA CA C 54.418 0.3 1 639 . 58 ALA HA H 4.087 0.05 1 640 . 58 ALA CB C 19.049 0.3 1 641 . 58 ALA HB H 1.400 0.05 1 642 . 58 ALA C C 179.245 0.3 1 643 . 59 LEU N N 116.605 0.2 1 644 . 59 LEU H H 7.658 0.05 1 645 . 59 LEU CA C 56.154 0.3 1 646 . 59 LEU HA H 4.164 0.05 1 647 . 59 LEU CB C 42.121 0.3 1 648 . 59 LEU HB3 H 1.526 0.05 2 649 . 59 LEU HB2 H 1.753 0.05 2 650 . 59 LEU CG C 26.767 0.3 1 651 . 59 LEU HG H 1.764 0.05 1 652 . 59 LEU CD1 C 25.996 0.3 1 653 . 59 LEU HD1 H 0.695 0.05 2 654 . 59 LEU CD2 C 23.676 0.3 1 655 . 59 LEU HD2 H 0.758 0.05 2 656 . 59 LEU C C 177.093 0.3 1 657 . 60 SER N N 111.949 0.2 1 658 . 60 SER H H 7.530 0.05 1 659 . 60 SER CA C 58.621 0.3 1 660 . 60 SER HA H 4.449 0.05 1 661 . 60 SER CB C 64.464 0.3 1 662 . 60 SER HB3 H 3.919 0.05 2 663 . 60 SER HB2 H 4.006 0.05 2 664 . 60 SER C C 174.584 0.3 1 665 . 61 GLU N N 122.446 0.2 1 666 . 61 GLU H H 7.761 0.05 1 667 . 61 GLU CA C 57.294 0.3 1 668 . 61 GLU HA H 4.193 0.05 1 669 . 61 GLU CB C 30.485 0.3 1 670 . 61 GLU HB3 H 2.005 0.05 1 671 . 61 GLU HB2 H 2.005 0.05 1 672 . 61 GLU CG C 36.201 0.3 1 673 . 61 GLU HG3 H 2.263 0.05 2 674 . 61 GLU HG2 H 2.336 0.05 2 675 . 61 GLU C C 176.532 0.3 1 676 . 62 GLU N N 121.749 0.2 1 677 . 62 GLU H H 8.455 0.05 1 678 . 62 GLU CA C 57.342 0.3 1 679 . 62 GLU HA H 4.154 0.05 1 680 . 62 GLU CB C 30.246 0.3 1 681 . 62 GLU HB3 H 1.971 0.05 2 682 . 62 GLU HB2 H 2.107 0.05 2 683 . 62 GLU CG C 36.440 0.3 1 684 . 62 GLU HG3 H 2.155 0.05 1 685 . 62 GLU HG2 H 2.155 0.05 1 686 . 62 GLU C C 176.532 0.3 1 687 . 63 HIS N N 119.583 0.2 1 688 . 63 HIS H H 8.358 0.05 1 689 . 63 HIS CA C 55.719 0.3 1 690 . 63 HIS HA H 4.690 0.05 1 691 . 63 HIS CB C 29.886 0.3 1 692 . 63 HIS HB3 H 3.085 0.05 2 693 . 63 HIS HB2 H 3.250 0.05 2 694 . 63 HIS CD2 C 120.066 0.3 1 695 . 63 HIS HD2 H 7.148 0.05 4 696 . 63 HIS CE1 C 137.186 0.3 1 697 . 63 HIS HE1 H 8.219 0.05 4 698 . 63 HIS C C 174.784 0.3 1 699 . 64 MET N N 121.286 0.2 1 700 . 64 MET H H 8.335 0.05 1 701 . 64 MET CA C 55.921 0.3 1 702 . 64 MET HA H 4.428 0.05 1 703 . 64 MET CB C 32.883 0.3 1 704 . 64 MET HB3 H 2.006 0.05 1 705 . 64 MET HB2 H 2.006 0.05 1 706 . 64 MET CG C 32.248 0.3 1 707 . 64 MET HG3 H 2.540 0.05 1 708 . 64 MET HG2 H 2.540 0.05 1 709 . 64 MET CE C 17.557 0.3 1 710 . 64 MET HE H 2.064 0.05 1 711 . 64 MET C C 176.255 0.3 1 712 . 65 GLU N N 121.578 0.2 1 713 . 65 GLU H H 8.579 0.05 1 714 . 65 GLU CA C 56.818 0.3 1 715 . 65 GLU HA H 4.300 0.05 1 716 . 65 GLU CB C 30.168 0.3 1 717 . 65 GLU HB3 H 1.962 0.05 2 718 . 65 GLU HB2 H 2.096 0.05 2 719 . 65 GLU CG C 36.253 0.3 1 720 . 65 GLU HG3 H 2.305 0.05 1 721 . 65 GLU HG2 H 2.305 0.05 1 722 . 65 GLU C C 176.533 0.3 1 723 . 66 ALA N N 124.327 0.2 1 724 . 66 ALA H H 8.332 0.05 1 725 . 66 ALA CA C 53.025 0.3 1 726 . 66 ALA HA H 4.291 0.05 1 727 . 66 ALA CB C 19.268 0.3 1 728 . 66 ALA HB H 1.402 0.05 1 729 . 66 ALA C C 177.447 0.3 1 730 . 67 ASP N N 118.512 0.2 1 731 . 67 ASP H H 8.240 0.05 1 732 . 67 ASP CA C 54.524 0.3 1 733 . 67 ASP HA H 4.557 0.05 1 734 . 67 ASP CB C 41.138 0.3 1 735 . 67 ASP HB3 H 2.723 0.05 1 736 . 67 ASP HB2 H 2.723 0.05 1 737 . 67 ASP C C 176.946 0.3 1 738 . 68 GLY N N 108.677 0.2 1 739 . 68 GLY H H 8.306 0.05 1 740 . 68 GLY CA C 45.741 0.3 1 741 . 68 GLY HA3 H 3.949 0.05 2 742 . 68 GLY HA2 H 3.847 0.05 2 743 . 68 GLY C C 174.360 0.3 1 744 . 69 HIS N N 118.653 0.2 1 745 . 69 HIS H H 8.212 0.05 1 746 . 69 HIS CA C 56.047 0.3 1 747 . 69 HIS HA H 4.680 0.05 1 748 . 69 HIS CB C 30.096 0.3 1 749 . 69 HIS HB3 H 3.175 0.05 2 750 . 69 HIS HB2 H 3.253 0.05 2 751 . 69 HIS CD2 C 120.245 0.3 1 752 . 69 HIS HD2 H 7.111 0.05 4 753 . 69 HIS CE1 C 137.384 0.3 1 754 . 69 HIS HE1 H 8.103 0.05 4 755 . 69 HIS C C 174.627 0.3 1 756 . 70 ALA N N 124.218 0.2 1 757 . 70 ALA H H 8.245 0.05 1 758 . 70 ALA CA C 52.467 0.3 1 759 . 70 ALA HA H 4.402 0.05 1 760 . 70 ALA CB C 19.693 0.3 1 761 . 70 ALA HB H 1.401 0.05 1 762 . 70 ALA C C 177.074 0.3 1 763 . 71 ALA N N 123.104 0.2 1 764 . 71 ALA H H 8.370 0.05 1 765 . 71 ALA CA C 52.181 0.3 1 766 . 71 ALA HA H 4.498 0.05 1 767 . 71 ALA CB C 19.948 0.3 1 768 . 71 ALA HB H 1.276 0.05 1 769 . 71 ALA C C 177.074 0.3 1 770 . 72 VAL N N 120.441 0.2 1 771 . 72 VAL H H 8.439 0.05 1 772 . 72 VAL CA C 62.027 0.3 1 773 . 72 VAL HA H 4.122 0.05 1 774 . 72 VAL CB C 33.461 0.3 1 775 . 72 VAL HB H 1.865 0.05 1 776 . 72 VAL CG2 C 20.799 0.3 1 777 . 72 VAL HG2 H 0.819 0.05 4 778 . 72 VAL CG1 C 21.367 0.3 1 779 . 72 VAL HG1 H 0.647 0.05 2 780 . 72 VAL C C 175.055 0.3 1 781 . 73 VAL N N 124.288 0.2 1 782 . 73 VAL H H 8.109 0.05 1 783 . 73 VAL CA C 61.448 0.3 1 784 . 73 VAL HA H 5.049 0.05 1 785 . 73 VAL CB C 33.366 0.3 1 786 . 73 VAL HB H 1.749 0.05 1 787 . 73 VAL CG2 C 21.122 0.3 1 788 . 73 VAL HG2 H 0.705 0.05 2 789 . 73 VAL CG1 C 20.617 0.3 1 790 . 73 VAL HG1 H 0.787 0.05 2 791 . 74 PHE CD1 C 131.760 0.3 1 792 . 74 PHE HD1 H 7.174 0.05 1 793 . 74 PHE CE1 C 130.090 0.3 1 794 . 74 PHE HE1 H 6.826 0.05 1 795 . 74 PHE CZ C 127.403 0.3 1 796 . 74 PHE HZ H 6.729 0.05 1 797 . 74 PHE CE2 C 130.090 0.3 1 798 . 74 PHE HE2 H 6.826 0.05 1 799 . 74 PHE CD2 C 131.760 0.3 1 800 . 74 PHE HD2 H 7.174 0.05 1 801 . 75 GLY N N 108.677 0.2 1 802 . 75 GLY H H 8.306 0.05 1 803 . 75 GLY CA C 45.766 0.3 1 804 . 75 GLY HA3 H 3.859 0.05 2 805 . 75 GLY HA2 H 3.798 0.05 2 806 . 75 GLY C C 173.649 0.3 1 807 . 76 THR N N 114.643 0.2 1 808 . 76 THR H H 7.515 0.05 1 809 . 76 THR CA C 61.545 0.3 1 810 . 76 THR HA H 4.408 0.05 1 811 . 76 THR CB C 70.109 0.3 1 812 . 76 THR HB H 4.095 0.05 1 813 . 76 THR CG2 C 21.164 0.3 1 814 . 76 THR HG2 H 1.173 0.05 1 815 . 76 THR C C 173.332 0.3 1 816 . 77 VAL N N 125.487 0.2 1 817 . 77 VAL H H 8.227 0.05 1 818 . 77 VAL CA C 62.571 0.3 1 819 . 77 VAL HA H 4.606 0.05 1 820 . 77 VAL CB C 32.960 0.3 1 821 . 77 VAL HB H 1.923 0.05 1 822 . 77 VAL CG2 C 21.676 0.3 1 823 . 77 VAL HG2 H 0.966 0.05 2 824 . 77 VAL CG1 C 21.620 0.3 1 825 . 77 VAL HG1 H 0.871 0.05 2 826 . 77 VAL C C 176.169 0.3 1 827 . 78 VAL N N 121.533 0.2 1 828 . 78 VAL H H 8.720 0.05 1 829 . 78 VAL CA C 59.081 0.3 1 830 . 78 VAL HA H 4.645 0.05 1 831 . 78 VAL CB C 35.499 0.3 1 832 . 78 VAL HB H 2.092 0.05 1 833 . 78 VAL CG2 C 19.817 0.3 1 834 . 78 VAL HG2 H 0.704 0.05 4 835 . 78 VAL CG1 C 21.628 0.3 1 836 . 78 VAL HG1 H 0.730 0.05 2 837 . 78 VAL C C 173.383 0.3 1 838 . 79 ASP N N 119.621 0.2 1 839 . 79 ASP H H 8.071 0.05 1 840 . 79 ASP CA C 54.233 0.3 1 841 . 79 ASP HA H 5.448 0.05 1 842 . 79 ASP CB C 43.387 0.3 1 843 . 79 ASP HB3 H 2.204 0.05 2 844 . 79 ASP HB2 H 2.496 0.05 2 845 . 79 ASP C C 176.888 0.3 1 846 . 80 ILE N N 120.647 0.2 1 847 . 80 ILE H H 8.778 0.05 1 848 . 80 ILE CA C 58.672 0.3 1 849 . 80 ILE HA H 5.099 0.05 1 850 . 80 ILE CB C 40.927 0.3 1 851 . 80 ILE HB H 1.755 0.05 1 852 . 80 ILE CG1 C 27.307 0.3 1 853 . 80 ILE HG13 H 1.277 0.05 4 854 . 80 ILE HG12 H 1.325 0.05 2 855 . 80 ILE CD1 C 14.156 0.3 1 856 . 80 ILE HD1 H 0.559 0.05 1 857 . 80 ILE CG2 C 17.858 0.3 1 858 . 80 ILE HG2 H 0.564 0.05 1 859 . 80 ILE C C 174.387 0.3 1 860 . 81 ILE N N 121.683 0.2 1 861 . 81 ILE H H 8.416 0.05 1 862 . 81 ILE CA C 58.509 0.3 1 863 . 81 ILE HA H 5.085 0.05 1 864 . 81 ILE CB C 39.600 0.3 1 865 . 81 ILE HB H 1.763 0.05 1 866 . 81 ILE CG1 C 27.307 0.3 1 867 . 81 ILE HG13 H 1.140 0.05 4 868 . 81 ILE HG12 H 1.444 0.05 4 869 . 81 ILE CD1 C 13.056 0.3 1 870 . 81 ILE HD1 H 0.820 0.05 1 871 . 81 ILE CG2 C 17.040 0.3 1 872 . 81 ILE HG2 H 0.984 0.05 1 873 . 81 ILE C C 176.042 0.3 1 874 . 82 SER N N 121.067 0.2 1 875 . 82 SER H H 8.630 0.05 1 876 . 82 SER CA C 57.216 0.3 1 877 . 82 SER HA H 4.794 0.05 1 878 . 82 SER CB C 66.018 0.3 1 879 . 82 SER HB3 H 3.967 0.05 2 880 . 82 SER HB2 H 4.307 0.05 2 881 . 82 SER C C 176.768 0.3 1 882 . 83 ARG N N 122.730 0.2 1 883 . 83 ARG H H 8.953 0.05 1 884 . 83 ARG CA C 59.577 0.3 1 885 . 83 ARG HA H 4.105 0.05 1 886 . 83 ARG CB C 30.618 0.3 1 887 . 83 ARG HB3 H 1.401 0.05 2 888 . 83 ARG HB2 H 1.665 0.05 2 889 . 83 ARG CG C 26.868 0.3 1 890 . 83 ARG HG3 H 1.448 0.05 2 891 . 83 ARG HG2 H 1.588 0.05 2 892 . 83 ARG CD C 43.435 0.3 1 893 . 83 ARG HD3 H 3.133 0.05 2 894 . 83 ARG HD2 H 2.729 0.05 2 895 . 83 ARG NE N 84.974 0.2 1 896 . 83 ARG HE H 7.056 0.05 1 897 . 83 ARG C C 177.824 0.3 1 898 . 84 SER N N 109.977 0.2 1 899 . 84 SER H H 8.077 0.05 1 900 . 84 SER CA C 58.573 0.3 1 901 . 84 SER HA H 4.381 0.05 1 902 . 84 SER CB C 63.488 0.3 1 903 . 84 SER HB3 H 3.860 0.05 2 904 . 84 SER HB2 H 4.118 0.05 2 905 . 84 SER C C 175.184 0.3 1 906 . 85 GLY N N 111.427 0.2 1 907 . 85 GLY H H 8.323 0.05 1 908 . 85 GLY CA C 45.123 0.3 1 909 . 85 GLY HA3 H 3.568 0.05 2 910 . 85 GLY HA2 H 4.325 0.05 2 911 . 85 GLY C C 174.013 0.3 1 912 . 86 GLU N N 121.562 0.2 1 913 . 86 GLU H H 7.517 0.05 1 914 . 86 GLU CA C 56.462 0.3 1 915 . 86 GLU HA H 4.159 0.05 1 916 . 86 GLU CB C 30.409 0.3 1 917 . 86 GLU HB3 H 2.073 0.05 1 918 . 86 GLU HB2 H 1.955 0.05 1 919 . 86 GLU CG C 36.400 0.3 1 920 . 86 GLU HG3 H 2.259 0.05 2 921 . 86 GLU HG2 H 2.315 0.05 2 922 . 86 GLU C C 174.950 0.3 1 923 . 87 LYS N N 124.411 0.2 1 924 . 87 LYS H H 8.446 0.05 1 925 . 87 LYS CA C 55.554 0.3 1 926 . 87 LYS HA H 5.078 0.05 1 927 . 87 LYS CB C 32.810 0.3 1 928 . 87 LYS HB3 H 1.675 0.05 2 929 . 87 LYS HB2 H 1.739 0.05 2 930 . 87 LYS CG C 25.321 0.3 1 931 . 87 LYS HG3 H 1.289 0.05 2 932 . 87 LYS HG2 H 1.471 0.05 2 933 . 87 LYS CD C 29.323 0.3 1 934 . 87 LYS HD3 H 1.689 0.05 1 935 . 87 LYS HD2 H 1.689 0.05 1 936 . 87 LYS CE C 41.951 0.3 1 937 . 87 LYS HE3 H 2.982 0.05 1 938 . 87 LYS HE2 H 2.982 0.05 1 939 . 87 LYS C C 176.632 0.3 1 940 . 88 ILE N N 128.155 0.2 1 941 . 88 ILE H H 9.340 0.05 1 942 . 88 ILE CA C 58.410 0.3 1 943 . 88 ILE HA H 4.626 0.05 1 944 . 88 ILE CB C 41.043 0.3 1 945 . 88 ILE HB H 1.793 0.05 1 946 . 88 ILE CG1 C 27.023 0.3 1 947 . 88 ILE HG13 H 1.003 0.05 4 948 . 88 ILE HG12 H 1.472 0.05 2 949 . 88 ILE CD1 C 14.273 0.3 1 950 . 88 ILE HD1 H 1.001 0.05 1 951 . 88 ILE CG2 C 16.923 0.3 1 952 . 88 ILE HG2 H 0.853 0.05 1 953 . 89 PRO CA C 62.353 0.3 1 954 . 89 PRO HA H 5.161 0.05 1 955 . 89 PRO CB C 31.477 0.3 1 956 . 89 PRO HB3 H 1.804 0.05 1 957 . 89 PRO HB2 H 2.183 0.05 1 958 . 89 PRO CG C 27.322 0.3 1 959 . 89 PRO HG3 H 2.039 0.05 2 960 . 89 PRO HG2 H 2.313 0.05 2 961 . 89 PRO CD C 51.076 0.3 1 962 . 89 PRO HD3 H 3.815 0.05 2 963 . 89 PRO HD2 H 3.959 0.05 2 964 . 89 PRO C C 177.867 0.3 1 965 . 90 VAL N N 117.620 0.2 1 966 . 90 VAL H H 9.560 0.05 1 967 . 90 VAL CA C 58.987 0.3 1 968 . 90 VAL HA H 5.223 0.05 1 969 . 90 VAL CB C 36.026 0.3 1 970 . 90 VAL HB H 2.026 0.05 1 971 . 90 VAL CG2 C 19.905 0.3 1 972 . 90 VAL HG2 H 0.921 0.05 2 973 . 90 VAL CG1 C 21.823 0.3 1 974 . 90 VAL HG1 H 0.839 0.05 2 975 . 90 VAL C C 174.312 0.3 1 976 . 91 SER N N 116.369 0.2 1 977 . 91 SER H H 8.807 0.05 1 978 . 91 SER CA C 57.060 0.3 1 979 . 91 SER HA H 5.040 0.05 1 980 . 91 SER CB C 64.889 0.3 1 981 . 91 SER HB3 H 3.885 0.05 1 982 . 91 SER HB2 H 3.779 0.05 1 983 . 91 SER C C 174.772 0.3 1 984 . 92 VAL N N 123.508 0.2 1 985 . 92 VAL H H 8.733 0.05 1 986 . 92 VAL CA C 61.627 0.3 1 987 . 92 VAL HA H 5.056 0.05 1 988 . 92 VAL CB C 34.291 0.3 1 989 . 92 VAL HB H 1.918 0.05 1 990 . 92 VAL CG2 C 22.160 0.3 1 991 . 92 VAL HG2 H 0.877 0.05 2 992 . 92 VAL CG1 C 21.599 0.3 1 993 . 92 VAL HG1 H 0.807 0.05 2 994 . 92 VAL C C 174.623 0.3 1 995 . 93 TRP N N 127.835 0.2 1 996 . 93 TRP H H 8.982 0.05 1 997 . 93 TRP CA C 56.444 0.3 1 998 . 93 TRP HA H 5.286 0.05 1 999 . 93 TRP CB C 32.749 0.3 1 1000 . 93 TRP HB3 H 3.277 0.05 1 1001 . 93 TRP HB2 H 3.277 0.05 1 1002 . 93 TRP CD1 C 127.853 0.3 1 1003 . 93 TRP HD1 H 7.144 0.05 1 1004 . 93 TRP NE1 N 130.009 0.2 1 1005 . 93 TRP HE1 H 10.209 0.05 1 1006 . 93 TRP CZ2 C 114.623 0.3 1 1007 . 93 TRP HZ2 H 7.401 0.05 1 1008 . 93 TRP CH2 C 124.323 0.3 1 1009 . 93 TRP HH2 H 7.129 0.05 1 1010 . 93 TRP CZ3 C 121.559 0.3 1 1011 . 93 TRP HZ3 H 6.886 0.05 1 1012 . 93 TRP CE3 C 120.918 0.3 1 1013 . 93 TRP HE3 H 7.441 0.05 1 1014 . 93 TRP C C 174.877 0.3 1 1015 . 94 MET N N 120.842 0.2 1 1016 . 94 MET H H 8.848 0.05 1 1017 . 94 MET CA C 54.658 0.3 1 1018 . 94 MET HA H 5.782 0.05 1 1019 . 94 MET CB C 37.996 0.3 1 1020 . 94 MET HB3 H 1.880 0.05 1 1021 . 94 MET HB2 H 1.880 0.05 1 1022 . 94 MET CG C 32.500 0.3 1 1023 . 94 MET HG3 H 2.327 0.05 2 1024 . 94 MET HG2 H 2.454 0.05 2 1025 . 94 MET CE C 18.090 0.3 1 1026 . 94 MET HE H 1.896 0.05 1 1027 . 94 MET C C 173.973 0.3 1 1028 . 95 LYS N N 120.999 0.2 1 1029 . 95 LYS H H 8.663 0.05 1 1030 . 95 LYS CA C 55.448 0.3 1 1031 . 95 LYS HA H 4.705 0.05 1 1032 . 95 LYS CB C 36.640 0.3 1 1033 . 95 LYS HB3 H 1.605 0.05 2 1034 . 95 LYS HB2 H 1.736 0.05 2 1035 . 95 LYS CG C 24.984 0.3 1 1036 . 95 LYS HG3 H 1.324 0.05 2 1037 . 95 LYS HG2 H 1.442 0.05 2 1038 . 95 LYS CD C 29.270 0.3 1 1039 . 95 LYS HD3 H 1.748 0.05 1 1040 . 95 LYS HD2 H 1.748 0.05 1 1041 . 95 LYS CE C 42.300 0.3 1 1042 . 95 LYS HE3 H 2.981 0.05 1 1043 . 95 LYS HE2 H 2.981 0.05 1 1044 . 95 LYS C C 174.926 0.3 1 1045 . 96 ARG N N 125.624 0.2 1 1046 . 96 ARG H H 8.903 0.05 1 1047 . 96 ARG CA C 56.437 0.3 1 1048 . 96 ARG HA H 4.988 0.05 1 1049 . 96 ARG CB C 31.731 0.3 1 1050 . 96 ARG HB3 H 1.721 0.05 2 1051 . 96 ARG HB2 H 1.814 0.05 2 1052 . 96 ARG CG C 28.558 0.3 1 1053 . 96 ARG HG3 H 1.696 0.05 2 1054 . 96 ARG HG2 H 1.743 0.05 2 1055 . 96 ARG CD C 43.435 0.3 1 1056 . 96 ARG HD3 H 3.133 0.05 1 1057 . 96 ARG HD2 H 3.133 0.05 1 1058 . 96 ARG NE N 84.558 0.2 1 1059 . 96 ARG HE H 7.452 0.05 1 1060 . 96 ARG C C 175.620 0.3 1 1061 . 97 MET N N 119.578 0.2 1 1062 . 97 MET H H 8.613 0.05 1 1063 . 97 MET CA C 55.018 0.3 1 1064 . 97 MET HA H 4.697 0.05 1 1065 . 97 MET CB C 34.713 0.3 1 1066 . 97 MET HB3 H 2.033 0.05 2 1067 . 97 MET HB2 H 2.117 0.05 2 1068 . 97 MET CG C 31.236 0.3 1 1069 . 97 MET HG3 H 2.374 0.05 1 1070 . 97 MET HG2 H 2.374 0.05 1 1071 . 97 MET CE C 17.862 0.3 1 1072 . 97 MET HE H 1.990 0.05 1 1073 . 97 MET C C 173.614 0.3 1 1074 . 98 ARG N N 122.553 0.2 1 1075 . 98 ARG H H 8.765 0.05 1 1076 . 98 ARG CA C 55.637 0.3 1 1077 . 98 ARG HA H 4.940 0.05 1 1078 . 98 ARG CB C 31.662 0.3 1 1079 . 98 ARG HB3 H 1.718 0.05 1 1080 . 98 ARG HB2 H 1.718 0.05 1 1081 . 98 ARG CG C 27.914 0.3 1 1082 . 98 ARG HG3 H 1.456 0.05 2 1083 . 98 ARG HG2 H 1.558 0.05 2 1084 . 98 ARG CD C 43.483 0.3 1 1085 . 98 ARG HD3 H 3.127 0.05 1 1086 . 98 ARG HD2 H 3.127 0.05 1 1087 . 98 ARG C C 175.882 0.3 1 1088 . 99 GLN N N 124.531 0.2 1 1089 . 99 GLN H H 8.631 0.05 1 1090 . 99 GLN CA C 55.234 0.3 1 1091 . 99 GLN HA H 4.569 0.05 1 1092 . 99 GLN CB C 30.381 0.3 1 1093 . 99 GLN HB3 H 1.931 0.05 2 1094 . 99 GLN HB2 H 2.109 0.05 2 1095 . 99 GLN CG C 34.033 0.3 1 1096 . 99 GLN HG3 H 2.270 0.05 2 1097 . 99 GLN HG2 H 2.374 0.05 2 1098 . 99 GLN CD C 179.692 0.3 1 1099 . 99 GLN NE2 N 110.228 0.2 1 1100 . 99 GLN HE21 H 7.350 0.05 1 1101 . 99 GLN HE22 H 6.660 0.05 1 1102 . 99 GLN C C 175.419 0.3 1 1103 . 100 GLU N N 125.119 0.2 1 1104 . 100 GLU H H 9.150 0.05 1 1105 . 100 GLU CA C 58.710 0.3 1 1106 . 100 GLU HA H 3.851 0.05 1 1107 . 100 GLU CB C 27.705 0.3 1 1108 . 100 GLU HB3 H 2.209 0.05 1 1109 . 100 GLU HB2 H 2.209 0.05 1 1110 . 100 GLU CG C 36.371 0.3 1 1111 . 100 GLU HG3 H 2.263 0.05 2 1112 . 100 GLU HG2 H 2.331 0.05 2 1113 . 100 GLU C C 175.913 0.3 1 1114 . 101 ARG N N 116.372 0.2 1 1115 . 101 ARG H H 8.536 0.05 1 1116 . 101 ARG CA C 57.174 0.3 1 1117 . 101 ARG HA H 4.157 0.05 1 1118 . 101 ARG CB C 29.497 0.3 1 1119 . 101 ARG HB3 H 1.967 0.05 2 1120 . 101 ARG HB2 H 2.070 0.05 2 1121 . 101 ARG CG C 27.582 0.3 1 1122 . 101 ARG HG3 H 1.634 0.05 1 1123 . 101 ARG HG2 H 1.634 0.05 1 1124 . 101 ARG CD C 43.302 0.3 1 1125 . 101 ARG HD3 H 3.237 0.05 1 1126 . 101 ARG HD2 H 3.237 0.05 1 1127 . 101 ARG C C 175.630 0.3 1 1128 . 102 ARG N N 122.163 0.2 1 1129 . 102 ARG H H 7.995 0.05 1 1130 . 102 ARG CA C 55.653 0.3 1 1131 . 102 ARG HA H 4.524 0.05 1 1132 . 102 ARG CB C 33.062 0.3 1 1133 . 102 ARG HB3 H 1.782 0.05 1 1134 . 102 ARG HB2 H 1.974 0.05 1 1135 . 102 ARG CG C 26.838 0.3 1 1136 . 102 ARG HG3 H 1.619 0.05 2 1137 . 102 ARG HG2 H 1.704 0.05 2 1138 . 102 ARG CD C 44.655 0.3 1 1139 . 102 ARG HD3 H 3.035 0.05 2 1140 . 102 ARG HD2 H 3.131 0.05 2 1141 . 102 ARG NE N 84.436 0.2 1 1142 . 102 ARG HE H 7.730 0.05 1 1143 . 102 ARG C C 175.372 0.3 1 1144 . 103 LEU N N 128.204 0.2 1 1145 . 103 LEU H H 8.905 0.05 1 1146 . 103 LEU CA C 55.889 0.3 1 1147 . 103 LEU HA H 4.519 0.05 1 1148 . 103 LEU CB C 41.510 0.3 1 1149 . 103 LEU HB3 H 1.793 0.05 1 1150 . 103 LEU HB2 H 1.554 0.05 1 1151 . 103 LEU CG C 27.297 0.3 1 1152 . 103 LEU HG H 1.554 0.05 1 1153 . 103 LEU CD1 C 24.086 0.3 1 1154 . 103 LEU HD1 H 0.875 0.05 2 1155 . 103 LEU CD2 C 25.016 0.3 1 1156 . 103 LEU HD2 H 0.865 0.05 2 1157 . 103 LEU C C 176.341 0.3 1 1158 . 104 CYS N N 124.996 0.2 1 1159 . 104 CYS H H 9.018 0.05 1 1160 . 104 CYS CA C 58.097 0.3 1 1161 . 104 CYS HA H 5.428 0.05 1 1162 . 104 CYS CB C 31.961 0.3 1 1163 . 104 CYS HB3 H 2.764 0.05 2 1164 . 104 CYS HB2 H 2.871 0.05 2 1165 . 104 CYS C C 173.490 0.3 1 1166 . 105 CYS N N 118.594 0.2 1 1167 . 105 CYS H H 9.244 0.05 1 1168 . 105 CYS CA C 57.137 0.3 1 1169 . 105 CYS HA H 5.253 0.05 1 1170 . 105 CYS CB C 29.828 0.3 1 1171 . 105 CYS HB3 H 2.699 0.05 1 1172 . 105 CYS HB2 H 2.517 0.05 1 1173 . 105 CYS C C 173.465 0.3 1 1174 . 106 VAL N N 128.613 0.2 1 1175 . 106 VAL H H 9.324 0.05 1 1176 . 106 VAL CA C 62.260 0.3 1 1177 . 106 VAL HA H 4.949 0.05 1 1178 . 106 VAL CB C 32.628 0.3 1 1179 . 106 VAL HB H 2.042 0.05 1 1180 . 106 VAL CG2 C 21.530 0.3 1 1181 . 106 VAL HG2 H 1.039 0.05 4 1182 . 106 VAL CG1 C 21.138 0.3 1 1183 . 106 VAL HG1 H 0.942 0.05 4 1184 . 106 VAL C C 175.081 0.3 1 1185 . 107 VAL N N 128.457 0.2 1 1186 . 107 VAL H H 9.493 0.05 1 1187 . 107 VAL CA C 61.240 0.3 1 1188 . 107 VAL HA H 4.829 0.05 1 1189 . 107 VAL CB C 34.310 0.3 1 1190 . 107 VAL HB H 2.044 0.05 1 1191 . 107 VAL CG2 C 21.865 0.3 1 1192 . 107 VAL HG2 H 0.926 0.05 2 1193 . 107 VAL CG1 C 21.617 0.3 1 1194 . 107 VAL HG1 H 0.856 0.05 2 1195 . 108 VAL N N 128.077 0.2 1 1196 . 108 VAL H H 9.309 0.05 1 1197 . 108 VAL CA C 60.930 0.3 1 1198 . 108 VAL HA H 5.026 0.05 1 1199 . 108 VAL CB C 33.811 0.3 1 1200 . 108 VAL HB H 1.724 0.05 1 1201 . 108 VAL CG2 C 20.981 0.3 1 1202 . 108 VAL HG2 H 0.793 0.05 2 1203 . 108 VAL CG1 C 21.627 0.3 1 1204 . 108 VAL HG1 H 0.709 0.05 2 1205 . 108 VAL C C 175.607 0.3 1 1206 . 109 LEU N N 124.952 0.2 1 1207 . 109 LEU H H 8.944 0.05 1 1208 . 109 LEU CA C 53.076 0.3 1 1209 . 109 LEU HA H 5.611 0.05 1 1210 . 109 LEU CB C 44.252 0.3 1 1211 . 109 LEU HB3 H 1.307 0.05 1 1212 . 109 LEU HB2 H 1.900 0.05 1 1213 . 109 LEU CG C 27.199 0.3 1 1214 . 109 LEU HG H 1.891 0.05 1 1215 . 109 LEU CD1 C 24.441 0.3 1 1216 . 109 LEU HD1 H 0.945 0.05 2 1217 . 109 LEU CD2 C 25.826 0.3 1 1218 . 109 LEU HD2 H 0.957 0.05 4 1219 . 109 LEU C C 176.079 0.3 1 1220 . 110 GLU N N 122.104 0.2 1 1221 . 110 GLU H H 8.793 0.05 1 1222 . 110 GLU CA C 52.773 0.3 1 1223 . 110 GLU HA H 5.113 0.05 1 1224 . 110 GLU CB C 32.741 0.3 1 1225 . 110 GLU HB3 H 1.993 0.05 1 1226 . 110 GLU HB2 H 2.187 0.05 1 1227 . 110 GLU CG C 36.294 0.3 1 1228 . 110 GLU HG3 H 2.245 0.05 1 1229 . 110 GLU HG2 H 2.245 0.05 1 1230 . 111 PRO CA C 63.408 0.3 1 1231 . 111 PRO HA H 4.949 0.05 1 1232 . 111 PRO CB C 32.669 0.3 1 1233 . 111 PRO HB3 H 1.798 0.05 1 1234 . 111 PRO HB2 H 1.997 0.05 1 1235 . 111 PRO CG C 28.133 0.3 1 1236 . 111 PRO HG3 H 2.253 0.05 1 1237 . 111 PRO HG2 H 2.253 0.05 1 1238 . 111 PRO CD C 51.452 0.3 1 1239 . 111 PRO HD3 H 3.817 0.05 2 1240 . 111 PRO HD2 H 3.948 0.05 2 1241 . 111 PRO C C 176.507 0.3 1 1242 . 112 VAL N N 122.498 0.2 1 1243 . 112 VAL H H 8.116 0.05 1 1244 . 112 VAL CA C 61.957 0.3 1 1245 . 112 VAL HA H 4.245 0.05 1 1246 . 112 VAL CB C 33.433 0.3 1 1247 . 112 VAL HB H 2.018 0.05 1 1248 . 112 VAL CG2 C 20.949 0.3 1 1249 . 112 VAL HG2 H 0.929 0.05 2 1250 . 112 VAL CG1 C 21.602 0.3 1 1251 . 112 VAL HG1 H 0.986 0.05 4 1252 . 112 VAL C C 175.989 0.3 1 1253 . 113 GLU N N 124.722 0.2 1 1254 . 113 GLU H H 8.538 0.05 1 1255 . 113 GLU CA C 56.458 0.3 1 1256 . 113 GLU HA H 4.379 0.05 1 1257 . 113 GLU CB C 30.355 0.3 1 1258 . 113 GLU HB3 H 1.963 0.05 1 1259 . 113 GLU HB2 H 2.018 0.05 1 1260 . 113 GLU CG C 36.321 0.3 1 1261 . 113 GLU HG3 H 2.261 0.05 2 1262 . 113 GLU HG2 H 2.320 0.05 2 1263 . 113 GLU C C 175.472 0.3 1 1264 . 114 ARG N N 128.234 0.2 1 1265 . 114 ARG H H 8.050 0.05 1 1266 . 114 ARG CA C 57.415 0.3 1 1267 . 114 ARG HA H 4.177 0.05 1 1268 . 114 ARG CB C 31.693 0.3 1 1269 . 114 ARG HB3 H 1.733 0.05 2 1270 . 114 ARG HB2 H 1.867 0.05 2 1271 . 114 ARG CG C 27.319 0.3 1 1272 . 114 ARG HG3 H 1.628 0.05 1 1273 . 114 ARG HG2 H 1.628 0.05 1 1274 . 114 ARG CD C 43.694 0.3 1 1275 . 114 ARG HD3 H 3.207 0.05 1 1276 . 114 ARG HD2 H 3.207 0.05 1 1277 . 114 ARG NE N 85.116 0.2 1 1278 . 114 ARG HE H 7.274 0.05 1 stop_ save_