data_5687 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Stably folded de novo proteins from a designed combinatorial library ; _BMRB_accession_number 5687 _BMRB_flat_file_name bmr5687.str _Entry_type original _Submission_date 2003-02-04 _Accession_date 2003-02-04 _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 Hecht Michael H. . 2 Wei Yinan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 2 T1_relaxation 2 T2_relaxation 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 616 "13C chemical shifts" 414 "15N chemical shifts" 119 "T1 relaxation values" 202 "T2 relaxation values" 202 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-02-25 original author 'original release' 2007-11-30 update author 'addition of T1, T2, and NOE data' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N resonance assignments of S-824, a de novo four_helix bundle from a designed combinatorial library ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wei Yinan . . 2 Fela David . . 3 Kim Seho . . 4 Hecht Michael H. . 5 Baum Jean . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 27 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 395 _Page_last 396 _Year 2003 _Details . loop_ _Keyword 'de novo protein' 'four helix bundle' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full ; Wei Y, Liu T, Sazinsky SL, Moffet DA, Pelczer I, Hecht MH. Stably folded de novo proteins from a designed combinatorial library. Protein Sci. 2003 Jan;12(1):92-102. ; _Citation_title 'Stably folded de novo proteins from a designed combinatorial library.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12493832 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wei Yinan . . 2 Liu Tun . . 3 Sazinsky 'Stephen L' L. . 4 Moffet 'David A' A. . 5 Pelczer Istvan . . 6 Hecht 'Michael H' H. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 12 _Journal_issue 1 _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 92 _Page_last 102 _Year 2003 _Details ; Binary patterning of polar and nonpolar amino acids has been used as the key design feature for constructing large combinatorial libraries of de novo proteins. Each position in a binary patterned sequence is designed explicitly to be either polar or nonpolar; however, the precise identities of these amino acids are varied extensively. The combinatorial underpinnings of the "binary code" strategy preclude explicit design of particular side chains at specified positions. Therefore, packing interactions cannot be specified a priori. To assess whether the binary code strategy can nonetheless produce well-folded de novo proteins, we constructed a second-generation library based upon a new structural scaffold designed to fold into 102-residue four-helix bundles. Characterization of five proteins chosen arbitrarily from this new library revealed that (1) all are alpha-helical and quite stable; (2) four of the five contain an abundance of tertiary interactions indicative of well-ordered structures; and (3) one protein forms a well-folded structure with native-like features. The proteins from this new 102-residue library are substantially more stable and dramatically more native-like than those from an earlier binary patterned library of 74-residue sequences. These findings demonstrate that chain length is a crucial determinant of structural order in libraries of de novo four-helix bundles. Moreover, these results show that the binary code strategy--if applied to an appropriately designed structural scaffold--can generate large collections of stably folded and/or native-like proteins. ; save_ ################################## # Molecular system description # ################################## save_system_S-824 _Saveframe_category molecular_system _Mol_system_name 'protein S-824' _Abbreviation_common S-824 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 's824 monomer' $S-824 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S-824 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'de novo protein' _Abbreviation_common S-824 _Molecular_mass 11928 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MYGKLNDLLEDLQEVLKNLH KNWHGGKDNLHDVDNHLQNV IEDIHDFMQGGGSGGKLQEM MKEFQQVLDELNNHLQGGKH TVHHIEQNIKEIFHHLEELV HR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 TYR 3 GLY 4 LYS 5 LEU 6 ASN 7 ASP 8 LEU 9 LEU 10 GLU 11 ASP 12 LEU 13 GLN 14 GLU 15 VAL 16 LEU 17 LYS 18 ASN 19 LEU 20 HIS 21 LYS 22 ASN 23 TRP 24 HIS 25 GLY 26 GLY 27 LYS 28 ASP 29 ASN 30 LEU 31 HIS 32 ASP 33 VAL 34 ASP 35 ASN 36 HIS 37 LEU 38 GLN 39 ASN 40 VAL 41 ILE 42 GLU 43 ASP 44 ILE 45 HIS 46 ASP 47 PHE 48 MET 49 GLN 50 GLY 51 GLY 52 GLY 53 SER 54 GLY 55 GLY 56 LYS 57 LEU 58 GLN 59 GLU 60 MET 61 MET 62 LYS 63 GLU 64 PHE 65 GLN 66 GLN 67 VAL 68 LEU 69 ASP 70 GLU 71 LEU 72 ASN 73 ASN 74 HIS 75 LEU 76 GLN 77 GLY 78 GLY 79 LYS 80 HIS 81 THR 82 VAL 83 HIS 84 HIS 85 ILE 86 GLU 87 GLN 88 ASN 89 ILE 90 LYS 91 GLU 92 ILE 93 PHE 94 HIS 95 HIS 96 LEU 97 GLU 98 GLU 99 LEU 100 VAL 101 HIS 102 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1P68 "Solution Structure Of S-824, A De Novo Designed Four Helix Bundle" 100.00 102 100.00 100.00 2.07e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S-824 'E. coli' 562 Eubacteria . Escherichia coli 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 $S-824 'recombinant technology' . . . . . 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 $S-824 2.0 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $sample_1 save_ save_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_CBCANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label $sample_1 save_ save_1H-13C_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C TOCSY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 0.02 M pH 4.0 0.2 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 's824 monomer' _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 4.11 0.02 1 2 . 1 MET HB2 H 2.09 0.02 2 3 . 1 MET HB3 H 2.48 0.02 2 4 . 1 MET C C 176.2 0.2 1 5 . 1 MET CA C 55.15 0.2 1 6 . 1 MET CB C 33.02 0.2 1 7 . 1 MET CG C 30.95 0.2 1 8 . 2 TYR H H 8.89 0.02 1 9 . 2 TYR HA H 4.70 0.02 1 10 . 2 TYR HB2 H 3.04 0.02 1 11 . 2 TYR HB3 H 3.04 0.02 1 12 . 2 TYR HD1 H 7.04 0.02 1 13 . 2 TYR HD2 H 7.04 0.02 1 14 . 2 TYR HE1 H 6.73 0.02 1 15 . 2 TYR HE2 H 6.73 0.02 1 16 . 2 TYR C C 176.1 0.2 1 17 . 2 TYR CA C 57.63 0.2 1 18 . 2 TYR CB C 37.92 0.2 1 19 . 2 TYR N N 122.9 0.2 1 20 . 3 GLY H H 8.65 0.02 1 21 . 3 GLY HA2 H 3.85 0.02 2 22 . 3 GLY HA3 H 3.93 0.02 2 23 . 3 GLY C C 174.9 0.2 1 24 . 3 GLY CA C 46.88 0.2 1 25 . 3 GLY N N 112.99 0.2 1 26 . 4 LYS H H 7.79 0.02 1 27 . 4 LYS HA H 4.24 0.02 1 28 . 4 LYS HB2 H 1.56 0.02 2 29 . 4 LYS HB3 H 1.75 0.02 2 30 . 4 LYS HG2 H 1.45 0.02 2 31 . 4 LYS HG3 H 1.38 0.02 2 32 . 4 LYS HD2 H 1.66 0.02 2 33 . 4 LYS HD3 H 1.74 0.02 2 34 . 4 LYS HE2 H 2.98 0.02 1 35 . 4 LYS HE3 H 2.98 0.02 1 36 . 4 LYS C C 179.4 0.2 1 37 . 4 LYS CA C 57.28 0.2 1 38 . 4 LYS CB C 32.58 0.2 1 39 . 4 LYS CG C 25.24 0.2 1 40 . 4 LYS CD C 29.03 0.2 1 41 . 4 LYS CE C 42.19 0.2 1 42 . 4 LYS N N 118.74 0.2 1 43 . 5 LEU H H 8.06 0.02 1 44 . 5 LEU HA H 4.03 0.02 1 45 . 5 LEU HB2 H 1.62 0.02 2 46 . 5 LEU HB3 H 1.72 0.02 2 47 . 5 LEU HG H 1.71 0.02 1 48 . 5 LEU HD1 H 0.89 0.02 2 49 . 5 LEU HD2 H 0.94 0.02 2 50 . 5 LEU C C 178.0 0.2 1 51 . 5 LEU CA C 57.81 0.2 1 52 . 5 LEU CB C 41.62 0.2 1 53 . 5 LEU CG C 27.42 0.2 1 54 . 5 LEU CD1 C 25.41 0.2 2 55 . 5 LEU CD2 C 24.57 0.2 2 56 . 5 LEU N N 120.57 0.2 1 57 . 6 ASN H H 8.14 0.02 1 58 . 6 ASN HA H 4.34 0.02 1 59 . 6 ASN HB2 H 2.73 0.02 2 60 . 6 ASN HB3 H 2.83 0.02 2 61 . 6 ASN HD21 H 6.84 0.02 2 62 . 6 ASN HD22 H 7.74 0.02 2 63 . 6 ASN C C 177.5 0.2 1 64 . 6 ASN CA C 56.87 0.2 1 65 . 6 ASN CB C 38.29 0.2 1 66 . 6 ASN N N 117.1 0.2 1 67 . 6 ASN ND2 N 113.3 0.2 1 68 . 7 ASP H H 7.79 0.02 1 69 . 7 ASP HA H 4.38 0.02 1 70 . 7 ASP HB2 H 2.80 0.02 1 71 . 7 ASP HB3 H 2.80 0.02 1 72 . 7 ASP C C 178.0 0.2 1 73 . 7 ASP CA C 57.08 0.2 1 74 . 7 ASP CB C 40.02 0.2 1 75 . 7 ASP N N 119.52 0.2 1 76 . 8 LEU H H 7.53 0.02 1 77 . 8 LEU HA H 4.22 0.02 1 78 . 8 LEU HB2 H 1.61 0.02 2 79 . 8 LEU HB3 H 1.89 0.02 2 80 . 8 LEU HG H 1.59 0.02 1 81 . 8 LEU HD1 H 0.85 0.02 2 82 . 8 LEU HD2 H 0.94 0.02 2 83 . 8 LEU C C 178.6 0.2 1 84 . 8 LEU CA C 57.82 0.2 1 85 . 8 LEU CB C 41.64 0.2 1 86 . 8 LEU CG C 27.25 0.2 1 87 . 8 LEU CD1 C 25.8 0.2 2 88 . 8 LEU CD2 C 24.65 0.2 2 89 . 8 LEU N N 120.68 0.2 1 90 . 9 LEU H H 8.15 0.02 1 91 . 9 LEU HA H 3.94 0.02 1 92 . 9 LEU HB2 H 1.77 0.02 2 93 . 9 LEU HB3 H 1.83 0.02 2 94 . 9 LEU HG H 1.65 0.02 1 95 . 9 LEU HD1 H 0.87 0.02 2 96 . 9 LEU HD2 H 0.86 0.02 2 97 . 9 LEU C C 179.0 0.2 1 98 . 9 LEU CA C 58.66 0.2 1 99 . 9 LEU CB C 41.64 0.2 1 100 . 9 LEU CG C 27.13 0.2 1 101 . 9 LEU CD1 C 25.6 0.2 2 102 . 9 LEU CD2 C 25.2 0.2 2 103 . 9 LEU N N 119.17 0.2 1 104 . 10 GLU H H 8.03 0.02 1 105 . 10 GLU HA H 4.12 0.02 1 106 . 10 GLU HB2 H 2.22 0.02 1 107 . 10 GLU HB3 H 2.22 0.02 1 108 . 10 GLU HG2 H 2.52 0.02 2 109 . 10 GLU HG3 H 2.57 0.2 2 110 . 10 GLU C C 177.9 0.2 1 111 . 10 GLU CA C 59.35 0.2 1 112 . 10 GLU CB C 27.98 0.2 1 113 . 10 GLU CG C 34.15 0.2 1 114 . 10 GLU N N 118.75 0.2 1 115 . 11 ASP H H 8.21 0.02 1 116 . 11 ASP HA H 4.49 0.02 1 117 . 11 ASP HB2 H 3.09 0.02 2 118 . 11 ASP HB3 H 2.62 0.02 2 119 . 11 ASP C C 179.1 0.2 1 120 . 11 ASP CA C 57.04 0.2 1 121 . 11 ASP CB C 39.72 0.2 1 122 . 11 ASP N N 120.50 0.2 1 123 . 12 LEU H H 8.58 0.02 1 124 . 12 LEU HA H 4.00 0.02 1 125 . 12 LEU HB2 H 2.00 0.02 2 126 . 12 LEU HB3 H 1.40 0.02 2 127 . 12 LEU HG H 1.92 0.02 1 128 . 12 LEU HD1 H 0.78 0.02 2 129 . 12 LEU HD2 H 0.83 0.02 2 130 . 12 LEU C C 178.9 0.2 1 131 . 12 LEU CA C 58.04 0.2 1 132 . 12 LEU CB C 41.94 0.2 1 133 . 12 LEU CG C 26.40 0.2 1 134 . 12 LEU CD1 C 26.20 0.2 2 135 . 12 LEU CD2 C 22.94 0.2 2 136 . 12 LEU N N 119.77 0.2 1 137 . 13 GLN H H 8.46 0.02 1 138 . 13 GLN HA H 3.84 0.02 1 139 . 13 GLN HB2 H 2.12 0.02 2 140 . 13 GLN HB3 H 2.20 0.02 2 141 . 13 GLN HG2 H 2.44 0.02 2 142 . 13 GLN HG3 H 2.57 0.02 2 143 . 13 GLN HE21 H 7.19 0.02 2 144 . 13 GLN HE22 H 6.87 0.02 2 145 . 13 GLN C C 179.0 0.2 1 146 . 13 GLN CA C 59.34 0.2 1 147 . 13 GLN CB C 28.40 0.2 1 148 . 13 GLN CG C 34.52 0.2 1 149 . 13 GLN N N 118.5 0.2 1 150 . 13 GLN NE2 N 110.22 0.2 1 151 . 14 GLU H H 8.07 0.02 1 152 . 14 GLU HA H 4.12 0.02 1 153 . 14 GLU HB2 H 2.29 0.02 1 154 . 14 GLU HB3 H 2.29 0.02 1 155 . 14 GLU HG2 H 2.48 0.02 2 156 . 14 GLU HG3 H 2.50 0.02 2 157 . 14 GLU C C 179.0 0.2 1 158 . 14 GLU CA C 59.35 0.2 1 159 . 14 GLU CB C 28.34 0.2 1 160 . 14 GLU CG C 34.80 0.2 1 161 . 14 GLU N N 121.09 0.2 1 162 . 15 VAL H H 8.07 0.02 1 163 . 15 VAL HA H 3.75 0.02 1 164 . 15 VAL HB H 2.33 0.02 1 165 . 15 VAL HG1 H 0.92 0.02 2 166 . 15 VAL HG2 H 1.09 0.02 2 167 . 15 VAL C C 178.9 0.2 1 168 . 15 VAL CA C 66.52 0.2 1 169 . 15 VAL CB C 31.44 0.2 1 170 . 15 VAL CG1 C 22.12 0.2 2 171 . 15 VAL CG2 C 22.98 0.2 2 172 . 15 VAL N N 120.37 0.2 1 173 . 16 LEU H H 8.22 0.02 1 174 . 16 LEU HA H 3.95 0.02 1 175 . 16 LEU HB2 H 1.84 0.02 2 176 . 16 LEU HB3 H 1.62 0.02 2 177 . 16 LEU HG H 1.62 0.02 1 178 . 16 LEU HD1 H 0.90 0.02 2 179 . 16 LEU HD2 H 0.94 0.02 2 180 . 16 LEU C C 179.3 0.2 1 181 . 16 LEU CA C 58.46 0.2 1 182 . 16 LEU CB C 42.17 0.2 1 183 . 16 LEU CG C 26.91 0.2 1 184 . 16 LEU CD1 C 25.62 0.2 2 185 . 16 LEU CD2 C 24.66 0.2 2 186 . 16 LEU N N 119.60 0.2 1 187 . 17 LYS H H 8.19 0.02 1 188 . 17 LYS HA H 4.06 0.02 1 189 . 17 LYS HB2 H 1.97 0.02 1 190 . 17 LYS HB3 H 1.97 0.02 1 191 . 17 LYS HG2 H 1.58 0.02 2 192 . 17 LYS HG3 H 1.45 0.02 2 193 . 17 LYS HD2 H 1.62 0.02 1 194 . 17 LYS HD3 H 1.62 0.02 1 195 . 17 LYS HE2 H 2.96 0.02 1 196 . 17 LYS HE3 H 2.96 0.02 1 197 . 17 LYS C C 178.8 0.2 1 198 . 17 LYS CA C 59.41 0.2 1 199 . 17 LYS CB C 32.62 0.2 1 200 . 17 LYS CG C 25.00 0.2 1 201 . 17 LYS CD C 29.53 0.2 1 202 . 17 LYS CE C 42.15 0.2 1 203 . 17 LYS N N 118.70 0.2 1 204 . 18 ASN H H 7.63 0.02 1 205 . 18 ASN HA H 4.90 0.02 1 206 . 18 ASN HB2 H 2.81 0.02 2 207 . 18 ASN HB3 H 2.96 0.02 2 208 . 18 ASN HD21 H 7.68 0.02 2 209 . 18 ASN HD22 H 7.12 0.02 2 210 . 18 ASN C C 176.4 0.2 1 211 . 18 ASN CA C 54.36 0.2 1 212 . 18 ASN CB C 39.89 0.2 1 213 . 18 ASN N N 115.55 0.2 1 214 . 18 ASN ND2 N 114.9 0.2 1 215 . 19 LEU H H 8.00 0.02 1 216 . 19 LEU HA H 4.10 0.02 1 217 . 19 LEU HB2 H 1.74 0.02 2 218 . 19 LEU HB3 H 1.97 0.02 2 219 . 19 LEU HG H 1.64 0.02 1 220 . 19 LEU HD1 H 0.78 0.02 2 221 . 19 LEU HD2 H 0.89 0.02 2 222 . 19 LEU C C 178.0 0.2 1 223 . 19 LEU CA C 58.97 0.2 1 224 . 19 LEU CB C 42.58 0.2 1 225 . 19 LEU CG C 26.70 0.2 1 226 . 19 LEU CD1 C 25.72 0.2 2 227 . 19 LEU CD2 C 25.28 0.2 2 228 . 19 LEU N N 123.24 0.2 1 229 . 20 HIS H H 8.57 0.02 1 230 . 20 HIS HA H 4.21 0.02 1 231 . 20 HIS HB2 H 3.30 0.02 1 232 . 20 HIS HB3 H 3.30 0.02 1 233 . 20 HIS HD2 H 7.29 0.02 1 234 . 20 HIS C C 176.9 0.2 1 235 . 20 HIS CA C 58.92 0.2 1 236 . 20 HIS CB C 27.79 0.2 1 237 . 20 HIS N N 112.84 0.2 1 238 . 21 LYS H H 7.87 0.02 1 239 . 21 LYS HA H 4.30 0.02 1 240 . 21 LYS HB2 H 1.90 0.02 1 241 . 21 LYS HB3 H 1.90 0.02 1 242 . 21 LYS HG2 H 1.45 0.02 1 243 . 21 LYS HG3 H 1.45 0.02 1 244 . 21 LYS HD2 H 1.72 0.02 1 245 . 21 LYS HD3 H 1.72 0.02 1 246 . 21 LYS HE2 H 3.03 0.02 1 247 . 21 LYS HE3 H 3.03 0.02 1 248 . 21 LYS C C 177.4 0.2 1 249 . 21 LYS CA C 58.17 0.2 1 250 . 21 LYS CB C 33.01 0.2 1 251 . 21 LYS CG C 24.84 0.2 1 252 . 21 LYS CD C 29.43 0.2 1 253 . 21 LYS CE C 42.21 0.2 1 254 . 21 LYS N N 118.62 0.2 1 255 . 22 ASN H H 7.76 0.02 1 256 . 22 ASN HA H 4.99 0.02 1 257 . 22 ASN HB2 H 2.71 0.02 2 258 . 22 ASN HB3 H 3.14 0.02 2 259 . 22 ASN HD21 H 7.60 0.02 2 260 . 22 ASN HD22 H 7.17 0.02 2 261 . 22 ASN C C 174.8 0.2 1 262 . 22 ASN CA C 53.44 0.2 1 263 . 22 ASN CB C 40.13 0.2 1 264 . 22 ASN N N 115.32 0.2 1 265 . 22 ASN ND2 N 113.80 0.2 1 266 . 23 TRP H H 7.95 0.02 1 267 . 23 TRP HA H 4.70 0.02 1 268 . 23 TRP HB2 H 3.49 0.02 2 269 . 23 TRP HB3 H 3.18 0.02 2 270 . 23 TRP HD1 H 6.99 0.02 1 271 . 23 TRP HE3 H 7.40 0.02 1 272 . 23 TRP HZ2 H 7.10 0.02 1 273 . 23 TRP HZ3 H 6.85 0.02 1 274 . 23 TRP C C 176.1 0.2 1 275 . 23 TRP CA C 58.46 0.2 1 276 . 23 TRP CB C 30.05 0.2 1 277 . 23 TRP N N 122.64 0.2 1 278 . 23 TRP NE1 N 128.40 0.2 1 279 . 24 HIS H H 8.45 0.02 1 280 . 24 HIS HA H 4.93 0.02 1 281 . 24 HIS HB2 H 3.22 0.02 2 282 . 24 HIS HB3 H 2.93 0.02 2 283 . 24 HIS HD2 H 7.21 0.02 1 284 . 24 HIS C C 173.6 0.2 1 285 . 24 HIS CA C 54.40 0.2 1 286 . 24 HIS CB C 29.53 0.2 1 287 . 24 HIS N N 126.27 0.2 1 288 . 25 GLY H H 7.09 0.02 1 289 . 25 GLY HA2 H 3.96 0.02 2 290 . 25 GLY HA3 H 3.62 0.02 2 291 . 25 GLY C C 173.7 0.2 1 292 . 25 GLY CA C 44.89 0.2 1 293 . 25 GLY N N 109.32 0.2 1 294 . 26 GLY H H 8.86 0.02 1 295 . 26 GLY HA2 H 4.18 0.02 1 296 . 26 GLY HA3 H 4.18 0.02 1 297 . 26 GLY C C 176.1 0.2 1 298 . 26 GLY CA C 45.68 0.2 1 299 . 26 GLY N N 108.51 0.2 1 300 . 27 LYS H H 8.86 0.02 1 301 . 27 LYS HA H 4.10 0.02 1 302 . 27 LYS HB2 H 1.87 0.02 1 303 . 27 LYS HB3 H 1.87 0.02 1 304 . 27 LYS HG2 H 1.56 0.02 2 305 . 27 LYS HG3 H 1.42 0.02 2 306 . 27 LYS HD2 H 1.73 0.02 1 307 . 27 LYS HD3 H 1.73 0.02 1 308 . 27 LYS HE2 H 3.03 0.02 1 309 . 27 LYS HE3 H 3.03 0.02 1 310 . 27 LYS C C 178.2 0.2 1 311 . 27 LYS CA C 58.78 0.2 1 312 . 27 LYS CB C 32.65 0.2 1 313 . 27 LYS CG C 25.12 0.2 1 314 . 27 LYS CD C 29.25 0.2 1 315 . 27 LYS CE C 42.20 0.2 1 316 . 27 LYS N N 123.53 0.2 1 317 . 28 ASP H H 8.77 0.02 1 318 . 28 ASP HA H 4.44 0.02 1 319 . 28 ASP HB2 H 2.68 0.02 2 320 . 28 ASP HB3 H 2.77 0.02 2 321 . 28 ASP C C 177.7 0.2 1 322 . 28 ASP CA C 56.56 0.2 1 323 . 28 ASP CB C 39.42 0.2 1 324 . 28 ASP N N 120.80 0.2 1 325 . 29 ASN H H 8.26 0.02 1 326 . 29 ASN HA H 4.67 0.02 1 327 . 29 ASN HB2 H 2.88 0.02 2 328 . 29 ASN HB3 H 3.01 0.02 2 329 . 29 ASN HD21 H 7.76 0.02 2 330 . 29 ASN HD22 H 7.12 0.02 2 331 . 29 ASN C C 176.2 0.2 1 332 . 29 ASN CA C 54.95 0.2 1 333 . 29 ASN CB C 38.86 0.2 1 334 . 29 ASN N N 118.16 0.2 1 335 . 29 ASN ND2 N 112.10 0.2 1 336 . 30 LEU H H 7.48 0.02 1 337 . 30 LEU HA H 2.90 0.02 1 338 . 30 LEU HB2 H 0.30 0.02 2 339 . 30 LEU HB3 H 1.41 0.02 2 340 . 30 LEU HG H 0.90 0.02 1 341 . 30 LEU HD1 H 0.32 0.02 2 342 . 30 LEU HD2 H -0.06 0.02 2 343 . 30 LEU C C 177.1 0.2 1 344 . 30 LEU CA C 57.22 0.2 1 345 . 30 LEU CB C 40.17 0.2 1 346 . 30 LEU CG C 26.39 0.2 1 347 . 30 LEU CD1 C 24.87 0.2 2 348 . 30 LEU CD2 C 22.39 0.2 2 349 . 30 LEU N N 121.59 0.2 1 350 . 31 HIS H H 7.84 0.02 1 351 . 31 HIS HA H 4.27 0.02 1 352 . 31 HIS HB2 H 3.29 0.02 2 353 . 31 HIS HB3 H 3.35 0.02 2 354 . 31 HIS C C 176.7 0.2 1 355 . 31 HIS CA C 58.50 0.2 1 356 . 31 HIS CB C 27.74 0.2 1 357 . 31 HIS N N 116.7 0.2 1 358 . 32 ASP H H 7.82 0.02 1 359 . 32 ASP HA H 4.24 0.02 1 360 . 32 ASP HB2 H 2.71 0.02 2 361 . 32 ASP HB3 H 2.81 0.02 2 362 . 32 ASP C C 177.9 0.2 1 363 . 32 ASP CA C 57.17 0.2 1 364 . 32 ASP CB C 40.48 0.2 1 365 . 32 ASP N N 119.01 0.2 1 366 . 33 VAL H H 7.94 0.02 1 367 . 33 VAL HA H 3.68 0.02 1 368 . 33 VAL HB H 1.91 0.02 1 369 . 33 VAL HG1 H 0.84 0.02 2 370 . 33 VAL HG2 H 1.06 0.02 2 371 . 33 VAL C C 177.2 0.2 1 372 . 33 VAL CA C 66.85 0.2 1 373 . 33 VAL CB C 31.31 0.2 1 374 . 33 VAL CG1 C 21.92 0.2 2 375 . 33 VAL CG2 C 24.03 0.2 2 376 . 33 VAL N N 120.94 0.2 1 377 . 34 ASP H H 8.31 0.02 1 378 . 34 ASP HA H 4.11 0.02 1 379 . 34 ASP HB2 H 2.73 0.02 2 380 . 34 ASP HB3 H 2.64 0.02 2 381 . 34 ASP C C 178.0 0.2 1 382 . 34 ASP CA C 57.22 0.2 1 383 . 34 ASP CB C 40.17 0.2 1 384 . 34 ASP N N 120.15 0.2 1 385 . 35 ASN H H 7.83 0.02 1 386 . 35 ASN HA H 4.28 0.02 1 387 . 35 ASN HB2 H 2.67 0.02 2 388 . 35 ASN HB3 H 2.61 0.02 2 389 . 35 ASN HD21 H 7.44 0.02 2 390 . 35 ASN HD22 H 6.64 0.02 2 391 . 35 ASN C C 177.9 0.2 1 392 . 35 ASN CA C 56.24 0.2 1 393 . 35 ASN CB C 38.31 0.2 1 394 . 35 ASN N N 116.80 0.2 1 395 . 35 ASN ND2 N 111.19 0.2 1 396 . 36 HIS H H 8.27 0.02 1 397 . 36 HIS HA H 4.61 0.02 1 398 . 36 HIS HB2 H 3.23 0.02 2 399 . 36 HIS HB3 H 3.09 0.02 2 400 . 36 HIS HD2 H 7.33 0.02 1 401 . 36 HIS C C 177.5 0.2 1 402 . 36 HIS CA C 58.77 0.2 1 403 . 36 HIS CB C 29.21 0.2 1 404 . 36 HIS N N 117.03 0.2 1 405 . 37 LEU H H 8.93 0.02 1 406 . 37 LEU HA H 4.06 0.02 1 407 . 37 LEU HB2 H 1.62 0.02 2 408 . 37 LEU HB3 H 1.94 0.02 2 409 . 37 LEU HG H 1.79 0.02 1 410 . 37 LEU HD1 H 0.88 0.02 2 411 . 37 LEU HD2 H 0.94 0.02 2 412 . 37 LEU C C 178.3 0.2 1 413 . 37 LEU CA C 58.43 0.2 1 414 . 37 LEU CB C 41.87 0.2 1 415 . 37 LEU CG C 27.53 0.2 1 416 . 37 LEU CD1 C 25.28 0.2 2 417 . 37 LEU CD2 C 25.60 0.2 2 418 . 37 LEU N N 120.44 0.2 1 419 . 38 GLN H H 8.38 0.02 1 420 . 38 GLN HA H 3.99 0.02 1 421 . 38 GLN HB2 H 2.17 0.02 1 422 . 38 GLN HB3 H 2.17 0.02 1 423 . 38 GLN HG2 H 2.36 0.02 2 424 . 38 GLN HG3 H 2.56 0.02 2 425 . 38 GLN HE21 H 6.72 0.02 2 426 . 38 GLN HE22 H 7.41 0.02 2 427 . 38 GLN C C 178.9 0.2 1 428 . 38 GLN CA C 59.66 0.2 1 429 . 38 GLN CB C 28.06 0.2 1 430 . 38 GLN CG C 34.39 0.2 1 431 . 38 GLN N N 118.18 0.2 1 432 . 38 GLN NE2 N 111.90 0.2 1 433 . 39 ASN H H 8.04 0.02 1 434 . 39 ASN HA H 4.45 0.02 1 435 . 39 ASN HB2 H 2.92 0.02 2 436 . 39 ASN HB3 H 3.16 0.02 2 437 . 39 ASN HD21 H 8.19 0.02 2 438 . 39 ASN HD22 H 6.69 0.02 2 439 . 39 ASN C C 178.0 0.2 1 440 . 39 ASN CA C 56.22 0.2 1 441 . 39 ASN CB C 37.92 0.2 1 442 . 39 ASN N N 118.90 0.2 1 443 . 39 ASN ND2 N 112.40 0.2 1 444 . 40 VAL H H 8.15 0.02 1 445 . 40 VAL HA H 3.73 0.02 1 446 . 40 VAL HB H 2.23 0.02 1 447 . 40 VAL HG1 H 0.70 0.02 2 448 . 40 VAL HG2 H 1.06 0.02 2 449 . 40 VAL C C 177.8 0.2 1 450 . 40 VAL CA C 67.10 0.2 1 451 . 40 VAL CB C 31.60 0.2 1 452 . 40 VAL CG1 C 21.80 0.2 2 453 . 40 VAL CG2 C 22.99 0.2 2 454 . 40 VAL N N 120.13 0.2 1 455 . 41 ILE H H 8.18 0.02 1 456 . 41 ILE HA H 3.39 0.02 1 457 . 41 ILE HB H 1.95 0.02 1 458 . 41 ILE HG12 H 0.84 0.02 2 459 . 41 ILE HG13 H 0.77 0.02 2 460 . 41 ILE HG2 H 0.88 0.02 1 461 . 41 ILE HD1 H 0.76 0.02 1 462 . 41 ILE C C 178.9 0.2 1 463 . 41 ILE CA C 66.54 0.2 1 464 . 41 ILE CB C 38.29 0.2 1 465 . 41 ILE CG1 C 31.44 0.2 1 466 . 41 ILE CG2 C 17.14 0.2 1 467 . 41 ILE CD1 C 14.08 0.2 1 468 . 41 ILE N N 120.93 0.2 1 469 . 42 GLU H H 8.19 0.02 1 470 . 42 GLU HA H 4.12 0.02 1 471 . 42 GLU HB2 H 2.21 0.02 1 472 . 42 GLU HB3 H 2.21 0.02 1 473 . 42 GLU HG2 H 2.55 0.02 2 474 . 42 GLU HG3 H 2.41 0.02 2 475 . 42 GLU C C 178.9 0.2 1 476 . 42 GLU CA C 59.22 0.2 1 477 . 42 GLU CB C 27.95 0.2 1 478 . 42 GLU CG C 33.96 0.2 1 479 . 42 GLU N N 119.90 0.2 1 480 . 43 ASP H H 8.58 0.02 1 481 . 43 ASP HA H 4.46 0.02 1 482 . 43 ASP HB2 H 3.31 0.02 2 483 . 43 ASP HB3 H 2.84 0.02 2 484 . 43 ASP C C 178.3 0.2 1 485 . 43 ASP CA C 56.28 0.2 1 486 . 43 ASP CB C 37.72 0.2 1 487 . 43 ASP N N 120.0 0.2 1 488 . 44 ILE H H 8.61 0.02 1 489 . 44 ILE HA H 3.58 0.02 1 490 . 44 ILE HB H 2.01 0.02 1 491 . 44 ILE HG12 H 0.82 0.02 2 492 . 44 ILE HG13 H 0.66 0.02 2 493 . 44 ILE HG2 H 0.89 0.02 1 494 . 44 ILE HD1 H 0.66 0.02 1 495 . 44 ILE C C 178.2 0.2 1 496 . 44 ILE CA C 66.51 0.2 1 497 . 44 ILE CB C 37.37 0.2 1 498 . 44 ILE CG1 C 29.92 0.2 1 499 . 44 ILE CG2 C 18.61 0.2 1 500 . 44 ILE CD1 C 14.34 0.2 1 501 . 44 ILE N N 121.38 0.2 1 502 . 45 HIS H H 8.32 0.02 1 503 . 45 HIS HA H 4.37 0.02 1 504 . 45 HIS HB2 H 3.48 0.02 2 505 . 45 HIS HB3 H 3.40 0.02 2 506 . 45 HIS HD2 H 7.33 0.02 1 507 . 45 HIS C C 177.4 0.2 1 508 . 45 HIS CA C 59.63 0.2 1 509 . 45 HIS CB C 27.87 0.2 1 510 . 45 HIS N N 118.40 0.2 1 511 . 46 ASP H H 8.66 0.02 1 512 . 46 ASP HA H 4.42 0.02 1 513 . 46 ASP HB2 H 3.04 0.02 2 514 . 46 ASP HB3 H 2.74 0.02 2 515 . 46 ASP C C 179.3 0.2 1 516 . 46 ASP CA C 57.02 0.2 1 517 . 46 ASP CB C 39.17 0.2 1 518 . 46 ASP N N 119.50 0.2 1 519 . 47 PHE H H 8.47 0.02 1 520 . 47 PHE HA H 4.11 0.02 1 521 . 47 PHE HB2 H 3.24 0.02 2 522 . 47 PHE HB3 H 3.01 0.02 2 523 . 47 PHE HD1 H 7.19 0.02 1 524 . 47 PHE HD2 H 7.19 0.02 1 525 . 47 PHE HE1 H 7.44 0.02 1 526 . 47 PHE HE2 H 7.44 0.02 1 527 . 47 PHE C C 179.6 0.2 1 528 . 47 PHE CA C 61.28 0.2 1 529 . 47 PHE CB C 39.39 0.2 1 530 . 47 PHE N N 120.74 0.2 1 531 . 48 MET H H 8.46 0.02 1 532 . 48 MET HA H 4.08 0.02 1 533 . 48 MET HB2 H 2.27 0.02 1 534 . 48 MET HB3 H 2.27 0.02 1 535 . 48 MET HG2 H 2.50 0.02 2 536 . 48 MET HG3 H 2.78 0.02 2 537 . 48 MET C C 177.3 0.2 1 538 . 48 MET CA C 58.98 0.2 1 539 . 48 MET CB C 33.60 0.2 1 540 . 48 MET CG C 32.70 0.2 1 541 . 48 MET N N 118.42 0.2 1 542 . 49 GLN H H 7.67 0.02 1 543 . 49 GLN HA H 4.44 0.02 1 544 . 49 GLN HB2 H 2.28 0.02 2 545 . 49 GLN HB3 H 2.09 0.02 2 546 . 49 GLN HG2 H 2.44 0.02 1 547 . 49 GLN HG3 H 2.44 0.02 1 548 . 49 GLN HE21 H 7.46 0.02 2 549 . 49 GLN HE22 H 6.88 0.02 2 550 . 49 GLN C C 176.7 0.2 1 551 . 49 GLN CA C 55.94 0.2 1 552 . 49 GLN CB C 29.08 0.2 1 553 . 49 GLN CG C 33.96 0.2 1 554 . 49 GLN N N 116.46 0.2 1 555 . 49 GLN NE2 N 112.10 0.2 1 556 . 50 GLY H H 7.75 0.02 1 557 . 50 GLY HA2 H 4.21 0.02 2 558 . 50 GLY HA3 H 4.04 0.02 2 559 . 50 GLY C C 175.1 0.2 1 560 . 50 GLY CA C 45.95 0.2 1 561 . 50 GLY N N 106.78 0.2 1 562 . 51 GLY H H 8.18 0.02 1 563 . 51 GLY HA2 H 4.07 0.02 2 564 . 51 GLY HA3 H 3.77 0.02 2 565 . 51 GLY C C 174.1 0.2 1 566 . 51 GLY CA C 45.08 0.2 1 567 . 51 GLY N N 109.05 0.2 1 568 . 52 GLY H H 8.18 0.02 1 569 . 52 GLY HA2 H 3.22 0.02 2 570 . 52 GLY HA3 H 3.10 0.02 2 571 . 52 GLY C C 172.3 0.2 1 572 . 52 GLY CA C 44.50 0.2 1 573 . 52 GLY N N 107.70 0.2 1 574 . 53 SER H H 7.28 0.02 1 575 . 53 SER HA H 4.72 0.02 1 576 . 53 SER HB2 H 4.01 0.02 2 577 . 53 SER HB3 H 4.18 0.02 2 578 . 53 SER C C 175.3 0.2 1 579 . 53 SER CA C 57.25 0.2 1 580 . 53 SER CB C 65.84 0.2 1 581 . 53 SER N N 112.94 0.2 1 582 . 54 GLY H H 9.40 0.02 1 583 . 54 GLY HA2 H 4.13 0.02 2 584 . 54 GLY HA3 H 3.91 0.02 2 585 . 54 GLY C C 177.1 0.2 1 586 . 54 GLY CA C 47.60 0.2 1 587 . 54 GLY N N 110.80 0.2 1 588 . 55 GLY H H 8.77 0.02 1 589 . 55 GLY HA2 H 3.97 0.02 1 590 . 55 GLY HA3 H 3.97 0.02 1 591 . 55 GLY C C 176.9 0.2 1 592 . 55 GLY CA C 47.19 0.2 1 593 . 55 GLY N N 110.39 0.2 1 594 . 56 LYS H H 7.88 0.02 1 595 . 56 LYS HA H 4.25 0.02 1 596 . 56 LYS HB2 H 1.96 0.02 1 597 . 56 LYS HB3 H 1.96 0.02 1 598 . 56 LYS HG2 H 1.57 0.02 1 599 . 56 LYS HG3 H 1.57 0.02 1 600 . 56 LYS HD2 H 1.71 0.02 1 601 . 56 LYS HD3 H 1.71 0.02 1 602 . 56 LYS HE2 H 2.96 0.02 1 603 . 56 LYS HE3 H 2.96 0.02 1 604 . 56 LYS C C 178.9 0.2 1 605 . 56 LYS CA C 58.38 0.2 1 606 . 56 LYS CB C 32.34 0.2 1 607 . 56 LYS CG C 25.25 0.2 1 608 . 56 LYS CD C 28.91 0.2 1 609 . 56 LYS CE C 41.98 0.2 1 610 . 56 LYS N N 122.81 0.2 1 611 . 57 LEU H H 8.25 0.02 1 612 . 57 LEU HA H 4.15 0.02 1 613 . 57 LEU HB2 H 1.62 0.02 2 614 . 57 LEU HB3 H 2.09 0.02 2 615 . 57 LEU HG H 1.58 0.02 1 616 . 57 LEU HD1 H 0.67 0.02 2 617 . 57 LEU HD2 H 0.72 0.02 2 618 . 57 LEU C C 178.5 0.2 1 619 . 57 LEU CA C 58.22 0.2 1 620 . 57 LEU CB C 41.40 0.2 1 621 . 57 LEU CG C 27.30 0.2 1 622 . 57 LEU CD1 C 24.48 0.2 2 623 . 57 LEU CD2 C 25.70 0.2 2 624 . 57 LEU N N 120.70 0.2 1 625 . 58 GLN H H 8.03 0.02 1 626 . 58 GLN HA H 4.02 0.02 1 627 . 58 GLN HB2 H 2.22 0.02 1 628 . 58 GLN HB3 H 2.22 0.02 1 629 . 58 GLN HG2 H 2.49 0.02 1 630 . 58 GLN HG3 H 2.49 0.02 1 631 . 58 GLN HE21 H 7.51 0.02 2 632 . 58 GLN HE22 H 6.88 0.02 2 633 . 58 GLN C C 179.4 0.2 1 634 . 58 GLN CA C 59.28 0.2 1 635 . 58 GLN CB C 28.27 0.2 1 636 . 58 GLN CG C 33.96 0.2 1 637 . 58 GLN N N 117.60 0.2 1 638 . 58 GLN NE2 N 112.10 0.2 1 639 . 59 GLU H H 7.89 0.02 1 640 . 59 GLU HA H 4.09 0.02 1 641 . 59 GLU HB2 H 2.22 0.02 1 642 . 59 GLU HB3 H 2.22 0.02 1 643 . 59 GLU HG2 H 2.45 0.02 2 644 . 59 GLU HG3 H 2.53 0.02 2 645 . 59 GLU C C 178.9 0.2 1 646 . 59 GLU CA C 59.29 0.2 1 647 . 59 GLU CB C 28.87 0.2 1 648 . 59 GLU CG C 34.82 0.2 1 649 . 59 GLU N N 120.01 0.2 1 650 . 60 MET H H 8.58 0.02 1 651 . 60 MET HA H 4.09 0.02 1 652 . 60 MET HB2 H 2.34 0.02 1 653 . 60 MET HB3 H 2.34 0.02 1 654 . 60 MET HG2 H 2.50 0.02 2 655 . 60 MET HG3 H 2.72 0.02 2 656 . 60 MET C C 178.9 0.2 1 657 . 60 MET CA C 59.47 0.2 1 658 . 60 MET CB C 33.52 0.2 1 659 . 60 MET CG C 31.99 0.2 1 660 . 60 MET N N 120.55 0.2 1 661 . 61 MET H H 8.37 0.02 1 662 . 61 MET HA H 4.16 0.02 1 663 . 61 MET HB2 H 2.05 0.02 2 664 . 61 MET HB3 H 1.98 0.02 2 665 . 61 MET HG2 H 2.43 0.02 1 666 . 61 MET HG3 H 2.43 0.02 1 667 . 61 MET C C 179.1 0.2 1 668 . 61 MET CA C 58.69 0.2 1 669 . 61 MET CB C 31.94 0.2 1 670 . 61 MET CG C 32.2 0.2 1 671 . 61 MET N N 117.76 0.2 1 672 . 62 LYS H H 7.74 0.02 1 673 . 62 LYS HA H 4.13 0.02 1 674 . 62 LYS HB2 H 1.96 0.02 1 675 . 62 LYS HB3 H 1.96 0.02 1 676 . 62 LYS HG2 H 1.57 0.02 1 677 . 62 LYS HG3 H 1.57 0.02 1 678 . 62 LYS HD2 H 1.70 0.02 1 679 . 62 LYS HD3 H 1.70 0.02 1 680 . 62 LYS HE2 H 2.96 0.02 1 681 . 62 LYS HE3 H 2.96 0.02 1 682 . 62 LYS C C 179.4 0.2 1 683 . 62 LYS CA C 59.37 0.2 1 684 . 62 LYS CB C 32.35 0.2 1 685 . 62 LYS CG C 24.94 0.2 1 686 . 62 LYS CD C 29.40 0.2 1 687 . 62 LYS CE C 42.16 0.2 1 688 . 62 LYS N N 120.86 0.2 1 689 . 63 GLU H H 8.22 0.02 1 690 . 63 GLU HA H 4.07 0.02 1 691 . 63 GLU HB2 H 2.16 0.02 1 692 . 63 GLU HB3 H 2.16 0.02 1 693 . 63 GLU HG2 H 2.47 0.02 2 694 . 63 GLU HG3 H 2.38 0.02 2 695 . 63 GLU C C 179.0 0.2 1 696 . 63 GLU CA C 59.38 0.2 1 697 . 63 GLU CB C 29.25 0.2 1 698 . 63 GLU CG C 35.63 0.2 1 699 . 63 GLU N N 120.38 0.2 1 700 . 64 PHE H H 9.00 0.02 1 701 . 64 PHE HA H 4.28 0.02 1 702 . 64 PHE HB2 H 3.40 0.02 2 703 . 64 PHE HB3 H 3.30 0.02 2 704 . 64 PHE HD1 H 7.28 0.02 1 705 . 64 PHE HD2 H 7.28 0.02 1 706 . 64 PHE HE1 H 7.16 0.02 1 707 . 64 PHE HE2 H 7.16 0.02 1 708 . 64 PHE HZ H 7.05 0.02 1 709 . 64 PHE C C 177.7 0.2 1 710 . 64 PHE CA C 60.07 0.2 1 711 . 64 PHE CB C 39.11 0.2 1 712 . 64 PHE N N 119.58 0.2 1 713 . 65 GLN H H 8.19 0.02 1 714 . 65 GLN HA H 3.83 0.02 1 715 . 65 GLN HB2 H 2.27 0.02 2 716 . 65 GLN HB3 H 2.19 0.02 2 717 . 65 GLN HG2 H 2.41 0.02 2 718 . 65 GLN HG3 H 2.46 0.02 2 719 . 65 GLN HE21 H 7.51 0.02 2 720 . 65 GLN HE22 H 6.81 0.02 2 721 . 65 GLN C C 177.9 0.2 1 722 . 65 GLN CA C 59.05 0.2 1 723 . 65 GLN CB C 28.30 0.2 1 724 . 65 GLN CG C 33.97 0.2 1 725 . 65 GLN N N 118.17 0.2 1 726 . 65 GLN NE2 N 113.50 0.2 1 727 . 66 GLN H H 7.64 0.02 1 728 . 66 GLN HA H 4.12 0.02 1 729 . 66 GLN HB2 H 2.02 0.02 2 730 . 66 GLN HB3 H 1.94 0.02 2 731 . 66 GLN HG2 H 2.45 0.02 2 732 . 66 GLN HG3 H 2.25 0.02 2 733 . 66 GLN HE21 H 7.31 0.02 2 734 . 66 GLN HE22 H 6.75 0.02 2 735 . 66 GLN C C 178.7 0.2 1 736 . 66 GLN CA C 59.24 0.2 1 737 . 66 GLN CB C 28.23 0.2 1 738 . 66 GLN CG C 34.18 0.2 1 739 . 66 GLN N N 117.71 0.2 1 740 . 66 GLN NE2 N 110.86 0.2 1 741 . 67 VAL H H 7.92 0.02 1 742 . 67 VAL HA H 3.86 0.02 1 743 . 67 VAL HB H 2.37 0.02 1 744 . 67 VAL HG1 H 0.98 0.02 2 745 . 67 VAL HG2 H 1.15 0.02 2 746 . 67 VAL C C 177.3 0.2 1 747 . 67 VAL CA C 66.23 0.2 1 748 . 67 VAL CB C 31.71 0.2 1 749 . 67 VAL CG1 C 21.47 0.2 2 750 . 67 VAL CG2 C 24.71 0.2 2 751 . 67 VAL N N 119.03 0.2 1 752 . 68 LEU H H 8.25 0.02 1 753 . 68 LEU HA H 3.87 0.02 1 754 . 68 LEU HB2 H 1.43 0.02 2 755 . 68 LEU HB3 H 1.82 0.02 2 756 . 68 LEU HG H 1.64 0.02 1 757 . 68 LEU HD1 H 0.60 0.02 2 758 . 68 LEU HD2 H 0.77 0.02 2 759 . 68 LEU C C 178.9 0.2 1 760 . 68 LEU CA C 58.46 0.2 1 761 . 68 LEU CB C 40.69 0.2 1 762 . 68 LEU CG C 26.96 0.2 1 763 . 68 LEU CD1 C 25.62 0.2 2 764 . 68 LEU CD2 C 22.78 0.2 2 765 . 68 LEU N N 120.50 0.2 1 766 . 69 ASP H H 8.14 0.02 1 767 . 69 ASP HA H 4.34 0.02 1 768 . 69 ASP HB2 H 2.79 0.02 2 769 . 69 ASP HB3 H 2.90 0.02 2 770 . 69 ASP C C 179.1 0.2 1 771 . 69 ASP CA C 57.24 0.2 1 772 . 69 ASP CB C 40.01 0.2 1 773 . 69 ASP N N 118.7 0.2 1 774 . 70 GLU H H 7.95 0.02 1 775 . 70 GLU HA H 4.37 0.02 1 776 . 70 GLU HB2 H 2.25 0.02 2 777 . 70 GLU HB3 H 2.50 0.02 2 778 . 70 GLU HG2 H 2.70 0.02 1 779 . 70 GLU HG3 H 2.70 0.02 1 780 . 70 GLU C C 179.9 0.2 1 781 . 70 GLU CA C 58.96 0.2 1 782 . 70 GLU CB C 29.42 0.2 1 783 . 70 GLU CG C 34.57 0.2 1 784 . 70 GLU N N 118.68 0.2 1 785 . 71 LEU H H 8.69 0.02 1 786 . 71 LEU HA H 4.20 0.02 1 787 . 71 LEU HB2 H 1.45 0.02 2 788 . 71 LEU HB3 H 2.05 0.02 2 789 . 71 LEU HG H 2.25 0.02 1 790 . 71 LEU HD1 H 0.87 0.02 2 791 . 71 LEU HD2 H 0.96 0.02 2 792 . 71 LEU C C 179.1 0.2 1 793 . 71 LEU CA C 57.59 0.2 1 794 . 71 LEU CB C 41.70 0.2 1 795 . 71 LEU CG C 26.34 0.2 1 796 . 71 LEU CD1 C 26.50 0.2 2 797 . 71 LEU CD2 C 23.54 0.2 2 798 . 71 LEU N N 119.00 0.2 1 799 . 72 ASN H H 8.34 0.02 1 800 . 72 ASN HA H 4.32 0.02 1 801 . 72 ASN HB2 H 2.92 0.02 2 802 . 72 ASN HB3 H 2.80 0.02 2 803 . 72 ASN HD21 H 7.60 0.02 2 804 . 72 ASN HD22 H 6.83 0.02 2 805 . 72 ASN C C 177.1 0.2 1 806 . 72 ASN CA C 56.00 0.2 1 807 . 72 ASN CB C 38.87 0.2 1 808 . 72 ASN N N 117.00 0.2 1 809 . 72 ASN ND2 N 112.90 0.2 1 810 . 73 ASN H H 7.79 0.02 1 811 . 73 ASN HA H 4.57 0.02 1 812 . 73 ASN HB2 H 2.58 0.02 2 813 . 73 ASN HB3 H 2.40 0.02 2 814 . 73 ASN HD21 H 7.50 0.02 2 815 . 73 ASN HD22 H 6.88 0.02 2 816 . 73 ASN C C 176.5 0.2 1 817 . 73 ASN CA C 54.43 0.2 1 818 . 73 ASN CB C 38.96 0.2 1 819 . 73 ASN N N 114.46 0.2 1 820 . 73 ASN ND2 N 113.4 0.2 1 821 . 74 HIS H H 7.83 0.02 1 822 . 74 HIS HA H 4.66 0.02 1 823 . 74 HIS HB2 H 2.25 0.02 2 824 . 74 HIS HB3 H 2.06 0.02 2 825 . 74 HIS HD2 H 7.44 0.02 1 826 . 74 HIS C C 173.3 0.2 1 827 . 74 HIS CA C 55.92 0.2 1 828 . 74 HIS CB C 29.54 0.2 1 829 . 74 HIS N N 114.25 0.2 1 830 . 75 LEU H H 8.07 0.02 1 831 . 75 LEU HA H 4.79 0.02 1 832 . 75 LEU HB2 H 1.85 0.02 2 833 . 75 LEU HB3 H 1.59 0.02 2 834 . 75 LEU HG H 1.80 0.02 1 835 . 75 LEU HD1 H 0.99 0.02 2 836 . 75 LEU HD2 H 1.02 0.02 2 837 . 75 LEU C C 177.3 0.2 1 838 . 75 LEU CA C 54.56 0.2 1 839 . 75 LEU CB C 43.77 0.2 1 840 . 75 LEU CG C 26.95 0.2 1 841 . 75 LEU CD1 C 24.87 0.2 2 842 . 75 LEU CD2 C 26.10 0.2 2 843 . 75 LEU N N 120.49 0.2 1 844 . 76 GLN H H 8.84 0.02 1 845 . 76 GLN HA H 4.40 0.02 1 846 . 76 GLN HB2 H 2.06 0.02 2 847 . 76 GLN HB3 H 1.98 0.02 2 848 . 76 GLN HG2 H 2.31 0.02 2 849 . 76 GLN HG3 H 2.33 0.02 2 850 . 76 GLN HE21 H 7.42 0.02 2 851 . 76 GLN HE22 H 6.81 0.02 2 852 . 76 GLN C C 176.2 0.2 1 853 . 76 GLN CA C 56.45 0.2 1 854 . 76 GLN CB C 29.18 0.2 1 855 . 76 GLN CG C 33.55 0.2 1 856 . 76 GLN N N 125.0 0.2 1 857 . 76 GLN NE2 N 111.9 0.2 1 858 . 77 GLY H H 8.57 0.02 1 859 . 77 GLY HA2 H 4.10 0.02 2 860 . 77 GLY HA3 H 4.00 0.02 2 861 . 77 GLY C C 174.9 0.2 1 862 . 77 GLY CA C 45.65 0.2 1 863 . 77 GLY N N 111.67 0.2 1 864 . 78 GLY H H 8.35 0.02 1 865 . 78 GLY HA2 H 4.00 0.02 2 866 . 78 GLY HA3 H 3.94 0.02 2 867 . 78 GLY C C 175.4 0.2 1 868 . 78 GLY CA C 46.67 0.2 1 869 . 78 GLY N N 107.68 0.2 1 870 . 79 LYS H H 8.38 0.02 1 871 . 79 LYS HA H 4.06 0.02 1 872 . 79 LYS HB2 H 1.79 0.02 2 873 . 79 LYS HB3 H 1.69 0.02 2 874 . 79 LYS HG2 H 1.32 0.02 2 875 . 79 LYS HG3 H 1.43 0.02 2 876 . 79 LYS HD2 H 1.65 0.02 1 877 . 79 LYS HD3 H 1.65 0.02 1 878 . 79 LYS HE2 H 2.97 0.02 1 879 . 79 LYS HE3 H 2.97 0.02 1 880 . 79 LYS C C 178.5 0.2 1 881 . 79 LYS CA C 58.84 0.2 1 882 . 79 LYS CB C 32.30 0.2 1 883 . 79 LYS CG C 25.47 0.2 1 884 . 79 LYS CD C 29.21 0.2 1 885 . 79 LYS CE C 42.23 0.2 1 886 . 79 LYS N N 120.13 0.2 1 887 . 80 HIS H H 8.65 0.02 1 888 . 80 HIS HA H 4.51 0.02 1 889 . 80 HIS HB2 H 3.32 0.02 1 890 . 80 HIS HB3 H 3.32 0.02 1 891 . 80 HIS C C 177.3 0.2 1 892 . 80 HIS CA C 58.44 0.2 1 893 . 80 HIS CB C 27.98 0.2 1 894 . 80 HIS N N 117.83 0.2 1 895 . 81 THR H H 7.98 0.02 1 896 . 81 THR HA H 4.03 0.02 1 897 . 81 THR HB H 4.12 0.02 1 898 . 81 THR HG2 H 1.23 0.02 1 899 . 81 THR C C 176.1 0.2 1 900 . 81 THR CA C 66.06 0.2 1 901 . 81 THR CB C 68.00 0.2 1 902 . 81 THR CG2 C 22.35 0.2 1 903 . 81 THR N N 117.76 0.2 1 904 . 82 VAL H H 8.07 0.02 1 905 . 82 VAL HA H 3.55 0.02 1 906 . 82 VAL HB H 2.10 0.02 1 907 . 82 VAL HG1 H 0.92 0.02 2 908 . 82 VAL HG2 H 0.98 0.02 2 909 . 82 VAL C C 177.5 0.2 1 910 . 82 VAL CA C 66.82 0.2 1 911 . 82 VAL CB C 31.71 0.2 1 912 . 82 VAL CG1 C 21.77 0.2 2 913 . 82 VAL CG2 C 23.60 0.2 2 914 . 82 VAL N N 120.7 0.2 1 915 . 83 HIS H H 8.42 0.02 1 916 . 83 HIS HA H 4.51 0.02 1 917 . 83 HIS HB2 H 3.32 0.02 2 918 . 83 HIS HB3 H 3.36 0.02 2 919 . 83 HIS C C 176.7 0.2 1 920 . 83 HIS CA C 58.44 0.2 1 921 . 83 HIS CB C 28.19 0.2 1 922 . 83 HIS N N 118.27 0.2 1 923 . 84 HIS H H 8.15 0.02 1 924 . 84 HIS HA H 4.39 0.02 1 925 . 84 HIS HB2 H 3.45 0.02 2 926 . 84 HIS HB3 H 3.30 0.02 2 927 . 84 HIS HD2 H 7.32 0.02 1 928 . 84 HIS C C 177.4 0.2 1 929 . 84 HIS CA C 59.40 0.2 1 930 . 84 HIS CB C 28.10 0.2 1 931 . 84 HIS N N 118.40 0.2 1 932 . 85 ILE H H 8.06 0.02 1 933 . 85 ILE HA H 3.71 0.02 1 934 . 85 ILE HB H 1.97 0.02 1 935 . 85 ILE HG12 H 1.06 0.02 1 936 . 85 ILE HG13 H 1.06 0.02 1 937 . 85 ILE HG2 H 0.90 0.02 1 938 . 85 ILE HD1 H 0.80 0.02 1 939 . 85 ILE C C 177.8 0.2 1 940 . 85 ILE CA C 65.51 0.2 1 941 . 85 ILE CB C 38.40 0.2 1 942 . 85 ILE CG1 C 28.98 0.2 1 943 . 85 ILE CG2 C 17.13 0.2 1 944 . 85 ILE CD1 C 14.12 0.2 1 945 . 85 ILE N N 120.40 0.2 1 946 . 86 GLU H H 8.47 0.02 1 947 . 86 GLU HA H 4.08 0.02 1 948 . 86 GLU HB2 H 2.33 0.02 1 949 . 86 GLU HB3 H 2.33 0.02 1 950 . 86 GLU HG2 H 2.53 0.02 2 951 . 86 GLU HG3 H 2.37 0.02 2 952 . 86 GLU C C 178.8 0.2 1 953 . 86 GLU CA C 59.40 0.2 1 954 . 86 GLU CB C 28.55 0.2 1 955 . 86 GLU CG C 35.01 0.2 1 956 . 86 GLU N N 118.10 0.2 1 957 . 87 GLN H H 8.03 0.02 1 958 . 87 GLN HA H 4.00 0.02 1 959 . 87 GLN HB2 H 2.01 0.02 2 960 . 87 GLN HB3 H 2.06 0.02 2 961 . 87 GLN HG2 H 2.31 0.02 1 962 . 87 GLN HG3 H 2.31 0.02 1 963 . 87 GLN HE21 H 7.45 0.02 2 964 . 87 GLN HE22 H 6.64 0.02 2 965 . 87 GLN C C 177.4 0.2 1 966 . 87 GLN CA C 58.50 0.2 1 967 . 87 GLN CB C 28.80 0.2 1 968 . 87 GLN CG C 33.90 0.2 1 969 . 87 GLN N N 117.75 0.2 1 970 . 87 GLN NE2 N 112.20 0.2 1 971 . 88 ASN H H 7.69 0.02 1 972 . 88 ASN HA H 4.86 0.02 1 973 . 88 ASN HB2 H 2.64 0.02 2 974 . 88 ASN HB3 H 2.75 0.02 2 975 . 88 ASN HD21 H 7.47 0.02 2 976 . 88 ASN HD22 H 6.95 0.02 2 977 . 88 ASN C C 176.9 0.2 1 978 . 88 ASN CA C 54.68 0.2 1 979 . 88 ASN CB C 39.95 0.2 1 980 . 88 ASN N N 116.57 0.2 1 981 . 88 ASN ND2 N 112.70 0.2 1 982 . 89 ILE H H 7.86 0.02 1 983 . 89 ILE HA H 3.68 0.02 1 984 . 89 ILE HB H 1.73 0.02 1 985 . 89 ILE HG12 H 1.20 0.02 2 986 . 89 ILE HG13 H 0.88 0.02 2 987 . 89 ILE HG2 H 0.70 0.02 1 988 . 89 ILE HD1 H 0.44 0.02 1 989 . 89 ILE C C 176.2 0.2 1 990 . 89 ILE CA C 64.39 0.2 1 991 . 89 ILE CB C 37.75 0.2 1 992 . 89 ILE CG1 C 28.92 0.2 1 993 . 89 ILE CG2 C 18.00 0.2 1 994 . 89 ILE CD1 C 13.81 0.2 1 995 . 89 ILE N N 120.23 0.2 1 996 . 90 LYS H H 8.22 0.02 1 997 . 90 LYS HA H 3.97 0.02 1 998 . 90 LYS HB2 H 1.89 0.02 2 999 . 90 LYS HB3 H 1.81 0.02 2 1000 . 90 LYS HG2 H 1.38 0.02 2 1001 . 90 LYS HG3 H 1.59 0.02 2 1002 . 90 LYS HD2 H 1.69 0.02 1 1003 . 90 LYS HD3 H 1.69 0.02 1 1004 . 90 LYS HE2 H 2.97 0.02 1 1005 . 90 LYS HE3 H 2.97 0.02 1 1006 . 90 LYS C C 178.6 0.2 1 1007 . 90 LYS CA C 60.30 0.2 1 1008 . 90 LYS CB C 31.97 0.2 1 1009 . 90 LYS CG C 25.85 0.2 1 1010 . 90 LYS CD C 29.43 0.2 1 1011 . 90 LYS CE C 42.05 0.2 1 1012 . 90 LYS N N 121.0 0.2 1 1013 . 91 GLU H H 7.95 0.02 1 1014 . 91 GLU HA H 4.19 0.02 1 1015 . 91 GLU HB2 H 2.14 0.02 1 1016 . 91 GLU HB3 H 2.14 0.02 1 1017 . 91 GLU HG2 H 2.47 0.02 2 1018 . 91 GLU HG3 H 2.38 0.02 2 1019 . 91 GLU C C 179.5 0.2 1 1020 . 91 GLU CA C 59.25 0.2 1 1021 . 91 GLU CB C 28.98 0.2 1 1022 . 91 GLU CG C 35.56 0.2 1 1023 . 91 GLU N N 120.00 0.2 1 1024 . 92 ILE H H 8.11 0.02 1 1025 . 92 ILE HA H 3.82 0.02 1 1026 . 92 ILE HB H 1.90 0.02 1 1027 . 92 ILE HG12 H 0.98 0.02 1 1028 . 92 ILE HG13 H 0.98 0.02 1 1029 . 92 ILE HG2 H 0.78 0.02 1 1030 . 92 ILE HD1 H 0.74 0.02 1 1031 . 92 ILE C C 178.3 0.2 1 1032 . 92 ILE CA C 65.56 0.2 1 1033 . 92 ILE CB C 38.20 0.2 1 1034 . 92 ILE CG1 C 27.90 0.2 1 1035 . 92 ILE CG2 C 17.43 0.2 1 1036 . 92 ILE CD1 C 14.66 0.2 1 1037 . 92 ILE N N 121.10 0.2 1 1038 . 93 PHE H H 8.69 0.02 1 1039 . 93 PHE HA H 4.17 0.02 1 1040 . 93 PHE HB2 H 3.14 0.02 2 1041 . 93 PHE HB3 H 3.18 0.02 2 1042 . 93 PHE HD1 H 7.03 0.02 1 1043 . 93 PHE HD2 H 7.03 0.02 1 1044 . 93 PHE HE1 H 7.16 0.02 1 1045 . 93 PHE HE2 H 7.16 0.02 1 1046 . 93 PHE C C 177.8 0.2 1 1047 . 93 PHE CA C 60.54 0.2 1 1048 . 93 PHE CB C 37.92 0.2 1 1049 . 93 PHE N N 119.20 0.2 1 1050 . 94 HIS H H 8.22 0.02 1 1051 . 94 HIS HA H 4.45 0.02 1 1052 . 94 HIS HB2 H 3.36 0.02 1 1053 . 94 HIS HB3 H 3.36 0.02 1 1054 . 94 HIS C C 177.1 0.2 1 1055 . 94 HIS CA C 58.61 0.2 1 1056 . 94 HIS CB C 28.04 0.2 1 1057 . 94 HIS N N 117.04 0.2 1 1058 . 95 HIS H H 8.22 0.02 1 1059 . 95 HIS HA H 4.42 0.02 1 1060 . 95 HIS HB2 H 3.28 0.02 2 1061 . 95 HIS HB3 H 3.43 0.02 2 1062 . 95 HIS C C 177.5 0.2 1 1063 . 95 HIS CA C 58.39 0.2 1 1064 . 95 HIS CB C 28.37 0.2 1 1065 . 95 HIS N N 117.22 0.2 1 1066 . 96 LEU H H 8.46 0.02 1 1067 . 96 LEU HA H 3.95 0.02 1 1068 . 96 LEU HB2 H 1.19 0.02 2 1069 . 96 LEU HB3 H 1.82 0.02 2 1070 . 96 LEU HG H 1.80 0.02 1 1071 . 96 LEU HD1 H 0.54 0.02 2 1072 . 96 LEU HD2 H 0.70 0.02 2 1073 . 96 LEU C C 178.7 0.2 1 1074 . 96 LEU CA C 58.12 0.2 1 1075 . 96 LEU CB C 41.54 0.2 1 1076 . 96 LEU CG C 26.70 0.2 1 1077 . 96 LEU CD1 C 25.71 0.2 2 1078 . 96 LEU CD2 C 23.55 0.2 2 1079 . 96 LEU N N 119.73 0.2 1 1080 . 97 GLU H H 8.19 0.02 1 1081 . 97 GLU HA H 3.80 0.02 1 1082 . 97 GLU HB2 H 2.01 0.02 2 1083 . 97 GLU HB3 H 2.07 0.02 2 1084 . 97 GLU HG2 H 2.33 0.02 2 1085 . 97 GLU HG3 H 2.24 0.02 2 1086 . 97 GLU C C 178.8 0.2 1 1087 . 97 GLU CA C 59.08 0.2 1 1088 . 97 GLU CB C 28.53 0.2 1 1089 . 97 GLU CG C 34.81 0.2 1 1090 . 97 GLU N N 117.88 0.2 1 1091 . 98 GLU H H 7.40 0.02 1 1092 . 98 GLU HA H 4.11 0.02 1 1093 . 98 GLU HB2 H 2.10 0.02 2 1094 . 98 GLU HB3 H 2.15 0.02 2 1095 . 98 GLU HG2 H 2.33 0.02 2 1096 . 98 GLU HG3 H 2.42 0.02 2 1097 . 98 GLU C C 177.8 0.2 1 1098 . 98 GLU CA C 57.86 0.2 1 1099 . 98 GLU CB C 28.94 0.2 1 1100 . 98 GLU CG C 34.86 0.2 1 1101 . 98 GLU N N 116.45 0.2 1 1102 . 99 LEU H H 7.57 0.02 1 1103 . 99 LEU HA H 4.28 0.02 1 1104 . 99 LEU HB2 H 1.94 0.02 2 1105 . 99 LEU HB3 H 1.65 0.02 2 1106 . 99 LEU HG H 1.76 0.02 1 1107 . 99 LEU HD1 H 0.86 0.02 2 1108 . 99 LEU HD2 H 0.85 0.02 2 1109 . 99 LEU C C 178.0 0.2 1 1110 . 99 LEU CA C 55.80 0.2 1 1111 . 99 LEU CB C 42.78 0.2 1 1112 . 99 LEU CG C 26.68 0.2 1 1113 . 99 LEU CD1 C 22.94 0.2 2 1114 . 99 LEU CD2 C 25.77 0.2 2 1115 . 99 LEU N N 118.24 0.2 1 1116 . 100 VAL H H 7.40 0.02 1 1117 . 100 VAL HA H 4.06 0.02 1 1118 . 100 VAL HB H 2.11 0.02 1 1119 . 100 VAL HG1 H 0.81 0.02 2 1120 . 100 VAL HG2 H 0.92 0.02 2 1121 . 100 VAL C C 175.8 0.2 1 1122 . 100 VAL CA C 62.49 0.2 1 1123 . 100 VAL CB C 32.3 0.2 1 1124 . 100 VAL CG1 C 21.37 0.2 1 1125 . 100 VAL CG2 C 21.37 0.2 1 1126 . 100 VAL N N 116.24 0.2 1 1127 . 101 HIS H H 8.11 0.02 1 1128 . 101 HIS HA H 4.75 0.02 1 1129 . 101 HIS HB2 H 3.32 0.02 2 1130 . 101 HIS HB3 H 3.24 0.02 2 1131 . 101 HIS HD2 H 7.34 0.02 1 1132 . 101 HIS C C 173.7 0.2 1 1133 . 101 HIS CA C 55.36 0.2 1 1134 . 101 HIS CB C 29.16 0.2 1 1135 . 101 HIS N N 121.93 0.2 1 1136 . 102 ARG H H 8.14 0.02 1 1137 . 102 ARG HA H 4.22 0.02 1 1138 . 102 ARG HB2 H 1.77 0.02 2 1139 . 102 ARG HB3 H 1.90 0.02 2 1140 . 102 ARG HG2 H 1.65 0.02 1 1141 . 102 ARG HG3 H 1.65 0.02 1 1142 . 102 ARG HD2 H 3.20 0.02 2 1143 . 102 ARG HD3 H 3.10 0.02 2 1144 . 102 ARG C C 181.0 0.2 1 1145 . 102 ARG CA C 57.7 0.2 1 1146 . 102 ARG CB C 31.2 0.2 1 1147 . 102 ARG CG C 27.6 0.2 1 1148 . 102 ARG CD C 42 0.2 1 1149 . 102 ARG N N 127.73 0.2 1 stop_ save_ save_15N_T1_set_500_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 's824 monomer' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 TYR N 0.4083 0.0586 2 3 GLY N 0.4836 0.0196 3 4 LYS N 0.4759 0.0182 4 5 LEU N 0.4907 0.0069 5 6 ASN N 0.4900 0.0138 6 7 ASP N 0.4809 0.0148 7 8 LEU N 0.4773 0.0174 8 9 LEU N 0.4772 0.0159 9 10 GLU N 0.4785 0.0143 10 11 ASP N 0.4800 0.0060 11 12 LEU N 0.4894 0.0303 12 13 GLN N 0.4696 0.0140 13 14 GLU N 0.4797 0.0122 14 15 VAL N 0.4719 0.0140 15 16 LEU N 0.4815 0.0143 16 17 LYS N 0.4752 0.0097 17 18 ASN N 0.4890 0.0300 18 19 LEU N 0.4760 0.0329 19 20 HIS N 0.4582 0.0247 20 21 LYS N 0.5042 0.0127 21 22 ASN N 0.5111 0.0201 22 23 TRP N 0.4715 0.0160 23 24 HIS N 0.4689 0.0300 24 25 GLY N 0.5576 0.0218 25 26 GLY N 0.4826 0.0195 26 27 LYS N 0.5141 0.0186 27 28 ASP N 0.4761 0.0125 28 29 ASN N 0.4874 0.0120 29 30 LEU N 0.4836 0.0209 30 31 HIS N 0.4811 0.0196 31 32 ASP N 0.4809 0.0185 32 33 VAL N 0.4869 0.0153 33 34 ASP N 0.4720 0.0124 34 35 ASN N 0.4844 0.0182 35 36 HIS N 0.4745 0.0078 36 37 LEU N 0.4807 0.0211 37 38 GLN N 0.4725 0.0137 38 39 ASN N 0.4716 0.0143 39 40 VAL N 0.4817 0.0137 40 41 ILE N 0.4780 0.0145 41 42 GLU N 0.4683 0.0137 42 43 ASP N 0.4809 0.0119 43 44 ILE N 0.4853 0.0200 44 45 HIS N 0.4733 0.0166 45 46 ASP N 0.4697 0.0135 46 47 PHE N 0.4832 0.0181 47 48 MET N 0.4811 0.0087 48 49 GLN N 0.5023 0.0147 49 50 GLY N 0.5447 0.0153 50 51 GLY N 0.4969 0.0144 51 52 GLY N 0.4776 0.0135 52 53 SER N 0.5350 0.0176 53 54 GLY N 0.4740 0.0274 54 55 GLY N 0.4627 0.0182 55 56 LYS N 0.4624 0.0192 56 57 LEU N 0.4819 0.0110 57 58 GLN N 0.4846 0.0122 58 59 GLU N 0.4807 0.0126 59 60 MET N 0.4774 0.0184 60 61 MET N 0.4730 0.0158 61 62 LYS N 0.4737 0.0155 62 63 GLU N 0.4800 0.0060 63 64 PHE N 0.4718 0.0292 64 65 GLN N 0.4785 0.0122 65 66 GLN N 0.4752 0.0138 66 67 VAL N 0.4892 0.0165 67 68 LEU N 0.4760 0.0077 68 69 ASP N 0.4777 0.0099 69 70 GLU N 0.4848 0.0149 70 71 LEU N 0.4596 0.0179 71 72 ASN N 0.4669 0.0169 72 73 ASN N 0.4711 0.0309 73 74 HIS N 0.4935 0.0310 74 75 LEU N 0.4883 0.0065 75 76 GLN N 0.4614 0.0405 76 77 GLY N 0.5218 0.0241 77 78 GLY N 0.4739 0.0138 78 79 LYS N 0.4731 0.0122 79 80 HIS N 0.3753 0.0213 80 81 THR N 0.4502 0.0155 81 82 VAL N 0.4701 0.0151 82 83 HIS N 0.4646 0.0127 83 84 HIS N 0.4376 0.0192 84 85 ILE N 0.4880 0.0065 85 86 GLU N 0.4721 0.0175 86 87 GLN N 0.4676 0.0142 87 88 ASN N 0.4832 0.0218 88 89 ILE N 0.4847 0.0223 89 90 LYS N 0.4638 0.0129 90 91 GLU N 0.4836 0.0127 91 92 ILE N 0.4682 0.0147 92 93 PHE N 0.4734 0.0266 93 94 HIS N 0.4751 0.0139 94 95 HIS N 0.4751 0.0139 95 96 LEU N 0.4752 0.0195 96 97 GLU N 0.4631 0.0120 97 98 GLU N 0.4789 0.0121 98 99 LEU N 0.4993 0.0159 99 100 VAL N 0.4830 0.0143 100 101 HIS N 0.5005 0.0150 101 102 ARG N 0.6398 0.0107 stop_ save_ save_15N_T1_set_600_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name 's824 monomer' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 TYR N 0.3964 0.0451 2 3 GLY N 0.5432 0.0233 3 4 LYS N 0.5848 0.0320 4 5 LEU N 0.5959 0.0229 5 6 ASN N 0.6180 0.0256 6 7 ASP N 0.6173 0.0179 7 8 LEU N 0.6101 0.0236 8 9 LEU N 0.6028 0.0192 9 10 GLU N 0.6094 0.0175 10 11 ASP N 0.6086 0.0122 11 12 LEU N 0.6227 0.0195 12 13 GLN N 0.6143 0.0132 13 14 GLU N 0.6031 0.0181 14 15 VAL N 0.5851 0.0211 15 16 LEU N 0.6223 0.0185 16 17 LYS N 0.5984 0.0100 17 18 ASN N 0.6341 0.0433 18 19 LEU N 0.5967 0.0401 19 20 HIS N 0.5540 0.0299 20 21 LYS N 0.6277 0.0137 21 22 ASN N 0.6215 0.0228 22 23 TRP N 0.5685 0.0170 23 24 HIS N 0.5627 0.0323 24 25 GLY N 0.6057 0.0239 25 26 GLY N 0.5519 0.0231 26 27 LYS N 0.6131 0.0206 27 28 ASP N 0.5701 0.0151 28 29 ASN N 0.5821 0.0166 29 30 LEU N 0.6053 0.0315 30 31 HIS N 0.5992 0.0231 31 32 ASP N 0.6024 0.0235 32 33 VAL N 0.6158 0.0185 33 34 ASP N 0.5875 0.0164 34 35 ASN N 0.6064 0.0199 35 36 HIS N 0.5949 0.0208 36 37 LEU N 0.6017 0.0260 37 38 GLN N 0.5959 0.0178 38 39 ASN N 0.5896 0.0183 39 40 VAL N 0.6127 0.0194 40 41 ILE N 0.6090 0.0208 41 42 GLU N 0.5910 0.0180 42 43 ASP N 0.6098 0.0145 43 44 ILE N 0.6250 0.0235 44 45 HIS N 0.6053 0.0202 45 46 ASP N 0.6020 0.0168 46 47 PHE N 0.6188 0.0248 47 48 MET N 0.6165 0.0111 48 49 GLN N 0.6361 0.0196 49 50 GLY N 0.6658 0.0200 50 51 GLY N 0.6079 0.0219 51 52 GLY N 0.5501 0.0164 52 53 SER N 0.6192 0.0230 53 54 GLY N 0.5784 0.0274 54 55 GLY N 0.5583 0.0189 55 56 LYS N 0.5634 0.0183 56 57 LEU N 0.6075 0.0181 57 58 GLN N 0.6154 0.0162 58 59 GLU N 0.6161 0.0162 59 60 MET N 0.6127 0.0242 60 61 MET N 0.6068 0.0218 61 62 LYS N 0.6046 0.0182 62 63 GLU N 0.6098 0.0123 63 64 PHE N 0.6101 0.0415 64 65 GLN N 0.6053 0.0176 65 66 GLN N 0.6120 0.0187 66 67 VAL N 0.6223 0.0195 67 68 LEU N 0.6013 0.0171 68 69 ASP N 0.5992 0.0111 69 70 GLU N 0.6146 0.0178 70 71 LEU N 0.5800 0.0209 71 72 ASN N 0.5893 0.0282 72 73 ASN N 0.5800 0.0384 73 74 HIS N 0.6017 0.0363 74 75 LEU N 0.5764 0.0151 75 76 GLN N 0.5593 0.0574 76 77 GLY N 0.5931 0.0234 77 78 GLY N 0.5501 0.0177 78 79 LYS N 0.5609 0.0156 79 80 HIS N 0.3852 0.0214 80 81 THR N 0.5123 0.0182 81 82 VAL N 0.5734 0.0220 82 83 HIS N 0.5543 0.0194 83 84 HIS N 0.4869 0.0291 84 85 ILE N 0.6219 0.0152 85 86 GLU N 0.6042 0.0221 86 87 GLN N 0.5900 0.0191 87 88 ASN N 0.6211 0.0183 88 89 ILE N 0.6143 0.0342 89 90 LYS N 0.5872 0.0172 90 91 GLU N 0.6169 0.0158 91 92 ILE N 0.6158 0.0180 92 93 PHE N 0.6006 0.0335 93 94 HIS N 0.5875 0.0158 94 95 HIS N 0.5942 0.0181 95 96 LEU N 0.5893 0.0251 96 97 GLU N 0.5831 0.0160 97 98 GLU N 0.6020 0.0111 98 99 LEU N 0.6227 0.0194 99 100 VAL N 0.5924 0.0392 100 101 HIS N 0.6010 0.0187 101 102 ARG N 0.7123 0.0107 stop_ save_ save_15N_T2_set_500_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Ny _T2_value_units s _Mol_system_component_name 's824 monomer' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 TYR N 0.1229 0.0377 . . 2 3 GLY N 0.0913 0.0080 . . 3 4 LYS N 0.1132 0.0099 . . 4 5 LEU N 0.1108 0.0037 . . 5 6 ASN N 0.1102 0.0071 . . 6 7 ASP N 0.1059 0.0072 . . 7 8 LEU N 0.1069 0.0093 . . 8 9 LEU N 0.1035 0.0079 . . 9 10 GLU N 0.1056 0.0066 . . 10 11 ASP N 0.1054 0.0029 . . 11 12 LEU N 0.1095 0.0162 . . 12 13 GLN N 0.1042 0.0060 . . 13 14 GLU N 0.1040 0.0061 . . 14 15 VAL N 0.1019 0.0070 . . 15 16 LEU N 0.1022 0.0068 . . 16 17 LYS N 0.1106 0.0047 . . 17 18 ASN N 0.0824 0.0123 . . 18 19 LEU N 0.1072 0.0181 . . 19 20 HIS N 0.1043 0.0118 . . 20 21 LYS N 0.1226 0.0071 . . 21 22 ASN N 0.1218 0.0109 . . 22 23 TRP N 0.1298 0.0096 . . 23 24 HIS N 0.0866 0.0127 . . 24 25 GLY N 0.1829 0.0185 . . 25 26 GLY N 0.1626 0.0159 . . 26 27 LYS N 0.1237 0.0100 . . 27 28 ASP N 0.1252 0.0072 . . 28 29 ASN N 0.1235 0.0067 . . 29 30 LEU N 0.1078 0.0110 . . 30 31 HIS N 0.1092 0.0103 . . 31 32 ASP N 0.1085 0.0094 . . 32 33 VAL N 0.1055 0.0074 . . 33 34 ASP N 0.1038 0.0060 . . 34 35 ASN N 0.1017 0.0086 . . 35 36 HIS N 0.1088 0.0038 . . 36 37 LEU N 0.0985 0.0096 . . 37 38 GLN N 0.1030 0.0068 . . 38 39 ASN N 0.1059 0.0067 . . 39 40 VAL N 0.1021 0.0065 . . 40 41 ILE N 0.1051 0.0071 . . 41 42 GLU N 0.1059 0.0066 . . 42 43 ASP N 0.1019 0.0058 . . 43 44 ILE N 0.1031 0.0096 . . 44 45 HIS N 0.1044 0.0083 . . 45 46 ASP N 0.1085 0.0070 . . 46 47 PHE N 0.0996 0.0084 . . 47 48 MET N 0.1060 0.0043 . . 48 49 GLN N 0.1233 0.0093 . . 49 50 GLY N 0.1521 0.0106 . . 50 51 GLY N 0.1456 0.0098 . . 51 52 GLY N 0.1686 0.0123 . . 52 53 SER N 0.1421 0.0112 . . 53 54 GLY N 0.1217 0.0160 . . 54 55 GLY N 0.1225 0.0107 . . 55 56 LYS N 0.1064 0.0100 . . 56 57 LEU N 0.1079 0.0056 . . 57 58 GLN N 0.1137 0.0065 . . 58 59 GLU N 0.1105 0.0067 . . 59 60 MET N 0.1038 0.0093 . . 60 61 MET N 0.1038 0.0076 . . 61 62 LYS N 0.1101 0.0083 . . 62 63 GLU N 0.1054 0.0029 . . 63 64 PHE N 0.1027 0.0148 . . 64 65 GLN N 0.1088 0.0062 . . 65 66 GLN N 0.1101 0.0075 . . 66 67 VAL N 0.1072 0.0080 . . 67 68 LEU N 0.1046 0.0032 . . 68 69 ASP N 0.1097 0.0058 . . 69 70 GLU N 0.1063 0.0073 . . 70 71 LEU N 0.1079 0.0088 . . 71 72 ASN N 0.1120 0.0088 . . 72 73 ASN N 0.0901 0.0133 . . 73 74 HIS N 0.0902 0.0138 . . 74 75 LEU N 0.1122 0.0032 . . 75 76 GLN N 0.0584 0.0129 . . 76 77 GLY N 0.1200 0.0125 . . 77 78 GLY N 0.1407 0.0095 . . 78 79 LYS N 0.1081 0.0060 . . 79 80 HIS N 0.0992 0.0112 . . 80 81 THR N 0.0950 0.0071 . . 81 82 VAL N 0.1082 0.0078 . . 82 83 HIS N 0.0924 0.0055 . . 83 84 HIS N 0.0979 0.0096 . . 84 85 ILE N 0.1110 0.0033 . . 85 86 GLU N 0.0861 0.0069 . . 86 87 GLN N 0.1011 0.0071 . . 87 88 ASN N 0.0990 0.0107 . . 88 89 ILE N 0.1040 0.0137 . . 89 90 LYS N 0.1099 0.0070 . . 90 91 GLU N 0.1118 0.0065 . . 91 92 ILE N 0.1070 0.0073 . . 92 93 PHE N 0.1017 0.0130 . . 93 94 HIS N 0.1099 0.0073 . . 94 95 HIS N 0.1099 0.0073 . . 95 96 LEU N 0.0963 0.0089 . . 96 97 GLU N 0.1112 0.0065 . . 97 98 GLU N 0.1145 0.0072 . . 98 99 LEU N 0.1200 0.0087 . . 99 100 VAL N 0.1084 0.0088 . . 100 101 HIS N 0.1355 0.0090 . . 101 102 ARG N 0.2978 0.0160 . . stop_ save_ save_15N_T2_set_600_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Ny _T2_value_units s _Mol_system_component_name 's824 monomer' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 TYR N 0.1151 0.0105 . . 2 3 GLY N 0.0716 0.0029 . . 3 4 LYS N 0.0919 0.0044 . . 4 5 LEU N 0.0929 0.0026 . . 5 6 ASN N 0.0923 0.0036 . . 6 7 ASP N 0.0908 0.0023 . . 7 8 LEU N 0.0915 0.0033 . . 8 9 LEU N 0.0896 0.0026 . . 9 10 GLU N 0.0874 0.0022 . . 10 11 ASP N 0.0899 0.0017 . . 11 12 LEU N 0.0854 0.0021 . . 12 13 GLN N 0.0867 0.0021 . . 13 14 GLU N 0.0942 0.0026 . . 14 15 VAL N 0.0859 0.0027 . . 15 16 LEU N 0.0870 0.0023 . . 16 17 LYS N 0.0923 0.0015 . . 17 18 ASN N 0.0716 0.0047 . . 18 19 LEU N 0.1027 0.0066 . . 19 20 HIS N 0.0942 0.0044 . . 20 21 LYS N 0.1023 0.0021 . . 21 22 ASN N 0.1124 0.0038 . . 22 23 TRP N 0.1181 0.0035 . . 23 24 HIS N 0.0723 0.0036 . . 24 25 GLY N 0.1365 0.0052 . . 25 26 GLY N 0.1298 0.0052 . . 26 27 LYS N 0.1133 0.0037 . . 27 28 ASP N 0.1077 0.0028 . . 28 29 ASN N 0.1040 0.0025 . . 29 30 LEU N 0.0972 0.0049 . . 30 31 HIS N 0.0917 0.0032 . . 31 32 ASP N 0.0898 0.0029 . . 32 33 VAL N 0.0923 0.0025 . . 33 34 ASP N 0.0879 0.0023 . . 34 35 ASN N 0.0849 0.0026 . . 35 36 HIS N 0.0894 0.0028 . . 36 37 LEU N 0.0850 0.0035 . . 37 38 GLN N 0.0878 0.0024 . . 38 39 ASN N 0.0891 0.0024 . . 39 40 VAL N 0.0875 0.0026 . . 40 41 ILE N 0.0924 0.0029 . . 41 42 GLU N 0.0896 0.0025 . . 42 43 ASP N 0.0869 0.0020 . . 43 44 ILE N 0.0929 0.0033 . . 44 45 HIS N 0.0892 0.0027 . . 45 46 ASP N 0.0912 0.0023 . . 46 47 PHE N 0.0838 0.0032 . . 47 48 MET N 0.0897 0.0015 . . 48 49 GLN N 0.0981 0.0025 . . 49 50 GLY N 0.1302 0.0035 . . 50 51 GLY N 0.1130 0.0036 . . 51 52 GLY N 0.1361 0.0040 . . 52 53 SER N 0.1255 0.0044 . . 53 54 GLY N 0.1177 0.0056 . . 54 55 GLY N 0.1128 0.0036 . . 55 56 LYS N 0.1015 0.0032 . . 56 57 LEU N 0.0914 0.0024 . . 57 58 GLN N 0.0970 0.0024 . . 58 59 GLU N 0.0901 0.0020 . . 59 60 MET N 0.0911 0.0036 . . 60 61 MET N 0.0874 0.0030 . . 61 62 LYS N 0.0963 0.0028 . . 62 63 GLU N 0.0905 0.0017 . . 63 64 PHE N 0.0855 0.0056 . . 64 65 GLN N 0.0924 0.0024 . . 65 66 GLN N 0.0936 0.0026 . . 66 67 VAL N 0.0905 0.0026 . . 67 68 LEU N 0.0863 0.0023 . . 68 69 ASP N 0.0939 0.0014 . . 69 70 GLU N 0.0894 0.0022 . . 70 71 LEU N 0.0908 0.0029 . . 71 72 ASN N 0.0932 0.0040 . . 72 73 ASN N 0.0810 0.0053 . . 73 74 HIS N 0.0810 0.0045 . . 74 75 LEU N 0.0969 0.0027 . . 75 76 GLN N 0.0428 0.0047 . . 76 77 GLY N 0.1033 0.0036 . . 77 78 GLY N 0.1143 0.0034 . . 78 79 LYS N 0.0887 0.0022 . . 79 80 HIS N 0.0867 0.0035 . . 80 81 THR N 0.0759 0.0022 . . 81 82 VAL N 0.0897 0.0030 . . 82 83 HIS N 0.0693 0.0021 . . 83 84 HIS N 0.0821 0.0037 . . 84 85 ILE N 0.0903 0.0019 . . 85 86 GLU N 0.0608 0.0023 . . 86 87 GLN N 0.0818 0.0024 . . 87 88 ASN N 0.0833 0.0026 . . 88 89 ILE N 0.0842 0.0040 . . 89 90 LYS N 0.0957 0.0029 . . 90 91 GLU N 0.0911 0.0020 . . 91 92 ILE N 0.0889 0.0025 . . 92 93 PHE N 0.0850 0.0043 . . 93 94 HIS N 0.0936 0.0023 . . 94 95 HIS N 0.0937 0.0026 . . 95 96 LEU N 0.0791 0.0030 . . 96 97 GLU N 0.0949 0.0023 . . 97 98 GLU N 0.0929 0.0016 . . 98 99 LEU N 0.1007 0.0028 . . 99 100 VAL N 0.0856 0.0057 . . 100 101 HIS N 0.1181 0.0038 . . 101 102 ARG N 0.2061 0.0039 . . stop_ save_ save_heteronuclear_NOE_set_500_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name ? _Atom_one_atom_name . _Atom_two_atom_name . _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 TYR 0.416 0.390 3 GLY 0.498 0.106 4 LYS 0.749 0.115 5 LEU 0.784 0.047 6 ASN 0.916 0.086 7 ASP 0.840 0.097 8 LEU 0.702 0.099 9 LEU 0.905 0.106 10 GLU 0.762 0.086 11 ASP 0.774 0.035 12 LEU 0.881 0.196 13 GLN 0.951 0.069 14 GLU 0.859 0.080 15 VAL 0.837 0.090 16 LEU 0.845 0.089 17 LYS 0.883 0.059 18 ASN 0.809 0.179 19 LEU 0.762 0.170 20 HIS 0.889 0.144 21 LYS 0.626 0.073 22 ASN 0.833 0.116 23 TRP 0.660 0.086 24 HIS 0.787 0.159 25 GLY 0.311 0.094 26 GLY 0.745 0.104 27 LYS 0.814 0.109 28 ASP 0.577 0.069 29 ASN 0.733 0.070 30 LEU 0.695 0.109 31 HIS 0.729 0.106 32 ASP 0.778 0.109 33 VAL 0.676 0.084 34 ASP 0.732 0.071 35 ASN 0.709 0.102 36 HIS 0.758 0.044 37 LEU 0.914 0.128 38 GLN 0.706 0.076 39 ASN 0.869 0.088 40 VAL 0.932 0.085 41 ILE 0.853 0.083 42 GLU 0.875 0.084 43 ASP 0.891 0.072 44 ILE 0.798 0.109 45 HIS 0.683 0.085 46 ASP 0.784 0.081 47 PHE 0.799 0.101 48 MET 0.826 0.053 49 GLN 0.794 0.085 50 GLY 0.776 0.080 51 GLY 0.800 0.081 52 GLY 0.799 0.083 53 SER 0.710 0.092 54 GLY 0.851 0.154 55 GLY 0.687 0.096 56 LYS 0.713 0.110 57 LEU 0.808 0.064 58 GLN 0.852 0.076 59 GLU 0.642 0.075 60 MET 0.853 0.111 61 MET 0.754 0.092 62 LYS 0.881 0.102 63 GLU 0.774 0.035 64 PHE 0.895 0.172 65 GLN 0.846 0.076 66 GLN 0.817 0.092 67 VAL 0.700 0.094 68 LEU 0.882 0.040 69 ASP 0.804 0.077 70 GLU 0.702 0.085 71 LEU 0.764 0.110 72 ASN 0.727 0.090 73 ASN 0.810 0.168 74 HIS 0.747 0.165 75 LEU 0.847 0.039 76 GLN 0.751 0.221 77 GLY 0.666 0.131 78 GLY 0.495 0.069 79 LYS 0.562 0.067 80 HIS 0.792 0.132 81 THR 0.672 0.094 82 VAL 0.957 0.103 83 HIS 0.783 0.075 84 HIS 0.839 0.122 85 ILE 0.847 0.039 86 GLU 0.804 0.105 87 GLN 0.703 0.085 88 ASN 0.894 0.111 89 ILE 0.657 0.122 90 LYS 0.799 0.081 91 GLU 0.656 0.075 92 ILE 0.950 0.091 93 PHE 0.787 0.157 94 HIS 0.822 0.087 95 HIS 0.822 0.087 96 LEU 0.849 0.118 97 GLU 0.847 0.077 98 GLU 0.726 0.073 99 LEU 0.656 0.092 100 VAL 0.640 0.084 101 HIS 0.736 0.096 102 ARG 0.545 0.064 stop_ save_ save_heteronuclear_NOE_set_600_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name ? _Atom_one_atom_name . _Atom_two_atom_name . _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 2 TYR 0.390 0.216 3 GLY 0.592 0.118 4 LYS 0.638 0.158 5 LEU 0.694 0.124 6 ASN 0.720 0.120 7 ASP 0.711 0.087 8 LEU 0.795 0.127 9 LEU 0.753 0.100 10 GLU 0.793 0.093 11 ASP 0.801 0.061 12 LEU 0.824 0.095 13 GLN 0.756 0.063 14 GLU 0.740 0.086 15 VAL 0.780 0.105 16 LEU 0.818 0.095 17 LYS 0.743 0.051 18 ASN 0.764 0.210 19 LEU 0.852 0.198 20 HIS 0.825 0.150 21 LYS 0.724 0.068 22 ASN 0.664 0.102 23 TRP 0.770 0.086 24 HIS 0.681 0.140 25 GLY 0.351 0.092 26 GLY 0.627 0.101 27 LYS 0.673 0.095 28 ASP 0.627 0.071 29 ASN 0.757 0.078 30 LEU 0.711 0.144 31 HIS 0.744 0.105 32 ASP 0.744 0.111 33 VAL 0.804 0.093 34 ASP 0.867 0.084 35 ASN 0.726 0.096 36 HIS 0.868 0.103 37 LEU 0.873 0.132 38 GLN 0.803 0.089 39 ASN 0.810 0.090 40 VAL 0.727 0.091 41 ILE 0.787 0.099 42 GLU 0.765 0.090 43 ASP 0.836 0.071 44 ILE 0.834 0.109 45 HIS 0.824 0.095 46 ASP 0.820 0.077 47 PHE 0.744 0.105 48 MET 0.719 0.050 49 GLN 0.750 0.099 50 GLY 0.508 0.074 51 GLY 0.632 0.081 52 GLY 0.524 0.074 53 SER 0.664 0.110 54 GLY 0.704 0.132 55 GLY 0.682 0.085 56 LYS 0.822 0.099 57 LEU 0.785 0.085 58 GLN 0.758 0.081 59 GLU 0.793 0.093 60 MET 0.826 0.110 61 MET 0.811 0.110 62 LYS 0.720 0.098 63 GLU 0.801 0.061 64 PHE 0.836 0.201 65 GLN 0.776 0.087 66 GLN 0.877 0.104 67 VAL 0.837 0.106 68 LEU 0.856 0.087 69 ASP 0.717 0.056 70 GLU 0.823 0.089 71 LEU 0.824 0.104 72 ASN 0.810 0.133 73 ASN 0.687 0.178 74 HIS 0.700 0.158 75 LEU 0.707 0.076 76 GLN 0.644 0.229 77 GLY 0.643 0.104 78 GLY 0.682 0.088 79 LYS 0.669 0.082 80 HIS 0.816 0.136 81 THR 0.832 0.114 82 VAL 0.709 0.109 83 HIS 0.731 0.097 84 HIS 0.685 0.149 85 ILE 0.783 0.077 86 GLU 0.729 0.101 87 GLN 0.808 0.102 88 ASN 0.811 0.083 89 ILE 0.734 0.165 90 LYS 0.810 0.099 91 GLU 0.866 0.083 92 ILE 0.745 0.092 93 PHE 0.810 0.169 94 HIS 0.850 0.080 95 HIS 0.791 0.088 96 LEU 0.724 0.120 97 GLU 0.717 0.083 98 GLU 0.686 0.057 99 LEU 0.787 0.100 100 VAL 0.638 0.213 101 HIS 0.398 0.080 102 ARG -0.129 0.027 stop_ save_