data_4577 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Ribosomal Protein S4 delta 41 ; _BMRB_accession_number 4577 _BMRB_flat_file_name bmr4577.str _Entry_type original _Submission_date 2000-01-27 _Accession_date 2000-01-27 _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 Markus Michelle A. . 2 Gerstner Resi B. . 3 Draper David E. . 4 Torchia Dennis A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 904 "13C chemical shifts" 712 "15N chemical shifts" 173 "coupling constants" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-03-06 original author . stop_ _Original_release_date 2000-03-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of ribosomal protein S4 delta41 reveals two subdomains and a positively charged surface that may interact with RNA. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98372722 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Markus Michelle A. . 2 Gerstner Resi B. . 3 Draper David E. . 4 Torchia Dennis A. . stop_ _Journal_abbreviation 'EMBO J.' _Journal_volume 17 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4559 _Page_last 4571 _Year 1998 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_refined_structure _Saveframe_category citation _Citation_full 'Journal of Molecular Biology (1999) 292: 375-387' _Citation_title 'Refining the overall structure and subdomain orientation of ribosomal protein S4 delta41 with dipolar couplings measured by NMR in uniaxial liquid crystalline phases.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10493882 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Markus M.A. A. . 2 Gerstner R.B. B. . 3 Draper D.E. E. . 4 Torchia D.A. A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 292 _Journal_issue 2 _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 375 _Page_last 387 _Year 1999 _Details ; Prokaryotic protein S4 initiates assembly of the small ribosomal subunit by binding to 16 S rRNA. Residues 43-200 of S4 from Bacillus stearothermophilus (S4 Delta41) bind to both 16 S rRNA and to a mRNA pseudoknot. In order to obtain structure-based insights regarding RNA binding, we previously determined the solution structure of S4 Delta41 using NOE, hydrogen bond, and torsion angle restraints. S4 Delta41 is elongated, with two distinct subdomains, one all helical, the other including a beta-sheet. In contrast to the high resolution structures obtained for each individual subdomain, their relative orientation was not precisely defined because only 17 intersubdomain NOE restraints were determined. Compared to the 1.7 A crystal structure, when the sheet-containing subdomains are superimposed, the helical subdomain is twisted by almost 45 degrees about the long axis of the molecule in the solution structure. Because variations in subdomain orientation may explain how the protein recognizes multiple RNA targets, our current goal is to determine the orientation of the subdomains in solution with high precision. To this end, NOE assignments were re-examined. NOESY experiments on a specifically labeled sample revealed that one of the intersubdomain restraints had been misassigned. However, the revised set of NOE restraints produces solution structures that still have imprecisely defined subdomain orientations and that lie between the original NMR structure and the crystal structure. In contrast, augmenting the NOE restraints with N-H dipolar couplings, measured in uniaxial liquid crystalline phases, clearly establishes the relative orientation of the subdomains. Data obtained from two independent liquid crystalline milieux, DMPC/DHPC bicelles and the filamentous bacteriophage Pf1, show that the relative orientation of the subdomains in solution is quite similar to the subdomain orientation in the crystal structure. The solution structure, refined with dipolar data, is presented and its implications for S4's RNA binding activity are discussed. ; save_ ################################## # Molecular system description # ################################## save_S4_delta_41 _Saveframe_category molecular_system _Mol_system_name 'RIBOSOMAL PROTEIN S4 DELTA 41' _Abbreviation_common 'S4 delta 41' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S4D41 $S4D41 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'ribosomal protein' 'small subunit assembly' 'binds mRNA' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S4D41 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'RIBOSOMAL PROTEIN S4 DELTA 41' _Abbreviation_common S4D41 _Molecular_mass 18595 _Mol_thiol_state 'not present' _Details ; Resdiues 1 and 43-200 of the Bacillus stearothermophilus sequence for ribosomal protein S4 ; ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; MKLSEYGLQLQEKQKLRHMY GVNERQFRKTFEEAGKMPGK HGENFMILLESRLDNLVYRL GLARTRRQARQLVTHGHILV DGSRVNIPSYRVKPGQTIAV REKSRNLQVIKEALEANNYI PDYLSFDPEKMEGTYTRLPE RSELPAEINEALIVEFYSR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 43 LYS 3 44 LEU 4 45 SER 5 46 GLU 6 47 TYR 7 48 GLY 8 49 LEU 9 50 GLN 10 51 LEU 11 52 GLN 12 53 GLU 13 54 LYS 14 55 GLN 15 56 LYS 16 57 LEU 17 58 ARG 18 59 HIS 19 60 MET 20 61 TYR 21 62 GLY 22 63 VAL 23 64 ASN 24 65 GLU 25 66 ARG 26 67 GLN 27 68 PHE 28 69 ARG 29 70 LYS 30 71 THR 31 72 PHE 32 73 GLU 33 74 GLU 34 75 ALA 35 76 GLY 36 77 LYS 37 78 MET 38 79 PRO 39 80 GLY 40 81 LYS 41 82 HIS 42 83 GLY 43 84 GLU 44 85 ASN 45 86 PHE 46 87 MET 47 88 ILE 48 89 LEU 49 90 LEU 50 91 GLU 51 92 SER 52 93 ARG 53 94 LEU 54 95 ASP 55 96 ASN 56 97 LEU 57 98 VAL 58 99 TYR 59 100 ARG 60 101 LEU 61 102 GLY 62 103 LEU 63 104 ALA 64 105 ARG 65 106 THR 66 107 ARG 67 108 ARG 68 109 GLN 69 110 ALA 70 111 ARG 71 112 GLN 72 113 LEU 73 114 VAL 74 115 THR 75 116 HIS 76 117 GLY 77 118 HIS 78 119 ILE 79 120 LEU 80 121 VAL 81 122 ASP 82 123 GLY 83 124 SER 84 125 ARG 85 126 VAL 86 127 ASN 87 128 ILE 88 129 PRO 89 130 SER 90 131 TYR 91 132 ARG 92 133 VAL 93 134 LYS 94 135 PRO 95 136 GLY 96 137 GLN 97 138 THR 98 139 ILE 99 140 ALA 100 141 VAL 101 142 ARG 102 143 GLU 103 144 LYS 104 145 SER 105 146 ARG 106 147 ASN 107 148 LEU 108 149 GLN 109 150 VAL 110 151 ILE 111 152 LYS 112 153 GLU 113 154 ALA 114 155 LEU 115 156 GLU 116 157 ALA 117 158 ASN 118 159 ASN 119 160 TYR 120 161 ILE 121 162 PRO 122 163 ASP 123 164 TYR 124 165 LEU 125 166 SER 126 167 PHE 127 168 ASP 128 169 PRO 129 170 GLU 130 171 LYS 131 172 MET 132 173 GLU 133 174 GLY 134 175 THR 135 176 TYR 136 177 THR 137 178 ARG 138 179 LEU 139 180 PRO 140 181 GLU 141 182 ARG 142 183 SER 143 184 GLU 144 185 LEU 145 186 PRO 146 187 ALA 147 188 GLU 148 189 ILE 149 190 ASN 150 191 GLU 151 192 ALA 152 193 LEU 153 194 ILE 154 195 VAL 155 196 GLU 156 197 PHE 157 198 TYR 158 199 SER 159 200 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 1C05 "Solution Structure Of Ribosomal Protein S4 Delta 41, Refined With Dipolar Couplings (Minimized Average Structure)" 100.00 159 100.00 100.00 4.49e-111 PDB 1C06 "Solution Structure Of Ribosomal Protein S4 Delta 41, Refined With Dipolar Couplings (Ensemble Of 16 Structures)" 100.00 159 100.00 100.00 4.49e-111 PDB 1EG0 "Fitting Of Components With Known Structure Into An 11.5 A Cryo-Em Map Of The E.Coli 70s Ribosome" 100.00 159 100.00 100.00 4.49e-111 PDB 1QD7 "Partial Model For 30s Ribosomal Subunit" 100.00 159 100.00 100.00 4.49e-111 DBJ BAD77087 "30S ribosomal protein S4 [Geobacillus kaustophilus HTA426]" 99.37 200 98.73 100.00 7.67e-108 DBJ GAD11883 "30S ribosomal protein S4 [Geobacillus kaustophilus GBlys]" 99.37 193 98.73 100.00 7.52e-108 DBJ GAJ57797 "30S ribosomal protein S4 [Geobacillus thermoleovorans B23]" 99.37 193 98.73 100.00 7.52e-108 GB AAB21091 "ribosomal protein S4 [Bacillus stearothermophilus, Peptide, 198 aa]" 99.37 198 99.37 100.00 1.00e-108 GB ACX77386 "ribosomal protein S4 [Geobacillus sp. Y412MC61]" 99.37 200 98.73 100.00 7.75e-108 GB ADI25738 "ribosomal protein S4 [Geobacillus sp. C56-T3]" 99.37 200 98.73 100.00 7.75e-108 GB ADU95212 "ribosomal protein S4 [Geobacillus sp. Y412MC52]" 99.37 200 98.73 100.00 7.75e-108 GB AEV20455 "30S ribosomal protein S4 [Geobacillus thermoleovorans CCB_US3_UF5]" 99.37 200 98.73 100.00 7.67e-108 REF WP_011232276 "MULTISPECIES: 30S ribosomal protein S4 [Geobacillus]" 99.37 200 98.73 100.00 7.67e-108 REF WP_013144461 "MULTISPECIES: 30S ribosomal protein S4 [Geobacillus]" 99.37 200 98.73 100.00 7.75e-108 REF WP_025949527 "MULTISPECIES: 30S ribosomal protein S4 [Geobacillus]" 99.37 200 98.10 100.00 1.67e-107 REF WP_031407624 "30S ribosomal protein S4 [Geobacillus vulcani]" 99.37 200 98.10 100.00 3.00e-107 REF WP_033014494 "30S ribosomal protein S4 [Geobacillus stearothermophilus]" 99.37 200 100.00 100.00 4.95e-109 SP P81288 "RecName: Full=30S ribosomal protein S4; AltName: Full=BS5" 99.37 200 99.37 100.00 1.07e-108 SP Q5KW49 "RecName: Full=30S ribosomal protein S4" 99.37 200 98.73 100.00 7.67e-108 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S4D41 Bacteria 1422 Bacteria . Bacillus stearothermophilus 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 _Details $S4D41 'recombinant technology' Bacteria Escherichia coli . PET13A ; Residues 2-42 of the naturally occurring Bacillus stearothermophilus ribosomal S4 sequence were deleted to create the delta 41 protein. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S4D41 0.800 mM [U-15N] 'deuterated acetate' 20 mM . KCl 250 mM . 'sodium azide' 0.1 mM . stop_ save_ save_15N13C_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S4D41 1.1 mM '[U-15N; U-13C]' D2O 6 % . 'deuterated acetate' 20 mM . KCl 250 mM . 'sodium azide' 0.1 mM . stop_ save_ save_15N13C_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S4D41 1.1 mM '[U-15N; U-13C]' D2O 99.9 % . 'deuterated acetate' 20 mM . KCl 250 mM . 'sodium azide' 0.1 mM . stop_ save_ save_bicelle_sample _Saveframe_category sample _Sample_type bicell _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S4D41 0.100 mM [U-15N] '3:1 DMPC:DHPC' . n/a . KH2PO4 10 mM . 'sodium azide' 0.1 mM . D2O 7 % . stop_ save_ save_Pf1_sample _Saveframe_category sample _Sample_type bicell _Details ; residue specific labelling as follows: proline: deuterated at beta, gamma, and delta positions; methionine: uniformly 15N and 13C labelled (also protonated); tyrosine: 13C labelled at the epsilon position of the ring (also protonated) ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S4D41 0.214 mM '[U-15N; U-85% 2H], [U-13C]-MET, [13C, CE]-TYR' 'Pf1 phage' 2.5 mg/ml . KH2PO4 10 mM . KCl 300 mM . 'sodium azide' 0.2 mM . D2O 6 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.5 loop_ _Task 'spectrometer operation and preliminary processing' stop_ _Details Bruker save_ save_NMRPIPE _Saveframe_category software _Name NMRPIPE _Version 1.7 loop_ _Task 'processing spectra' stop_ _Details Delaglio save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.2.8 loop_ _Task 'spectral analysis' stop_ _Details Garrett save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version '3.8, 4.0' loop_ _Task 'solving the structure' stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HBHA(CBCACO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_3D_15N-separated_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label . save_ save_3D_13C-separated_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label . save_ save_4D_13C-separated_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name 4D_13C-separated_NOESY _Sample_label . save_ save_HNHA_15 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_IPAP_15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'IPAP 15N HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _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 HCACO _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 HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name 4D_13C-separated_NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'IPAP 15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details 'conditions refer to samples 15N_sample, 15N13C_sample_1 and 15N13C_sample_2' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.4 0.1 n/a temperature 310 0.5 K pressure 1 . atm stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details 'conditions refer to sample bicelle_sample' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 0.1 n/a temperature 310 0.5 K pressure 1 . atm stop_ save_ save_sample_cond_3 _Saveframe_category sample_conditions _Details 'conditions refer to sample Pf1_sample' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 310 0.5 K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP H 1 'methyl protons' ppm 0.000 external direct cylindrical external parallel . TSP C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 'liquid ammonia' N 15 nitrogen . . external indirect . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCACB CBCA(CO)NH HNCA HCACO HNCO HBHA(CBCACO)NH HNHB C(CO)NH H(CCO)NH HCCH-TOCSY '13C HSQC' 3D_15N-separated_NOESY 3D_13C-separated_NOESY 4D_13C-separated_NOESY HNHA 'IPAP 15N HSQC' stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name S4D41 _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 4.20 0.03 1 2 . 1 MET HB3 H 2.22 0.03 2 3 . 1 MET HG3 H 2.63 0.03 2 4 . 1 MET HE H 2.14 0.03 1 5 . 1 MET C C 172.15 0.50 1 6 . 1 MET CA C 55.17 0.50 1 7 . 1 MET CB C 33.19 0.50 1 8 . 1 MET CG C 30.99 0.50 1 9 . 1 MET CE C 17.10 0.50 1 10 . 2 LYS HA H 4.49 0.03 1 11 . 2 LYS HB3 H 1.90 0.03 2 12 . 2 LYS HB2 H 1.81 0.03 2 13 . 2 LYS HG3 H 1.50 0.03 2 14 . 2 LYS HD3 H 1.77 0.03 2 15 . 2 LYS HE3 H 3.06 0.03 2 16 . 2 LYS C C 176.25 0.50 1 17 . 2 LYS CA C 56.44 0.50 1 18 . 2 LYS CB C 33.42 0.50 1 19 . 2 LYS CG C 24.80 0.50 1 20 . 2 LYS CD C 29.38 0.50 1 21 . 2 LYS CE C 42.43 0.50 1 22 . 3 LEU H H 8.43 0.03 1 23 . 3 LEU HA H 4.42 0.03 1 24 . 3 LEU HB2 H 1.71 0.03 1 25 . 3 LEU HB3 H 1.63 0.03 1 26 . 3 LEU HG H 1.74 0.03 1 27 . 3 LEU HD1 H 0.96 0.03 1 28 . 3 LEU HD2 H 0.94 0.03 1 29 . 3 LEU C C 177.66 0.50 1 30 . 3 LEU CA C 55.66 0.50 1 31 . 3 LEU CB C 43.04 0.50 1 32 . 3 LEU CG C 27.37 0.50 1 33 . 3 LEU CD1 C 25.12 0.50 1 34 . 3 LEU CD2 C 23.97 0.50 1 35 . 3 LEU N N 124.83 0.25 1 36 . 4 SER H H 8.34 0.03 1 37 . 4 SER HA H 4.48 0.03 1 38 . 4 SER HB3 H 4.19 0.03 2 39 . 4 SER HB2 H 4.02 0.03 2 40 . 4 SER C C 174.96 0.50 1 41 . 4 SER CA C 58.28 0.50 1 42 . 4 SER CB C 64.39 0.50 1 43 . 4 SER N N 116.00 0.25 1 44 . 5 GLU H H 8.49 0.03 1 45 . 5 GLU HA H 4.22 0.03 1 46 . 5 GLU HB3 H 2.13 0.03 2 47 . 5 GLU HG3 H 2.37 0.03 2 48 . 5 GLU C C 177.69 0.50 1 49 . 5 GLU CA C 58.85 0.50 1 50 . 5 GLU CB C 29.72 0.50 1 51 . 5 GLU CG C 36.52 0.50 1 52 . 5 GLU N N 122.15 0.25 1 53 . 6 TYR H H 8.26 0.03 1 54 . 6 TYR HA H 4.33 0.03 1 55 . 6 TYR HB3 H 3.18 0.03 2 56 . 6 TYR HB2 H 3.00 0.03 2 57 . 6 TYR HD1 H 7.12 0.03 2 58 . 6 TYR HE1 H 6.83 0.03 2 59 . 6 TYR C C 177.41 0.50 1 60 . 6 TYR CA C 60.60 0.50 1 61 . 6 TYR CB C 38.62 0.50 1 62 . 6 TYR CD1 C 133.05 0.50 2 63 . 6 TYR CE1 C 118.28 0.50 2 64 . 6 TYR N N 120.04 0.25 1 65 . 7 GLY H H 8.37 0.03 1 66 . 7 GLY HA3 H 3.98 0.03 2 67 . 7 GLY HA2 H 3.78 0.03 2 68 . 7 GLY C C 176.69 0.50 1 69 . 7 GLY CA C 47.28 0.50 1 70 . 7 GLY N N 106.74 0.25 1 71 . 8 LEU H H 8.09 0.03 1 72 . 8 LEU HA H 4.14 0.03 1 73 . 8 LEU HB3 H 1.93 0.03 2 74 . 8 LEU HB2 H 1.62 0.03 2 75 . 8 LEU HG H 1.79 0.03 1 76 . 8 LEU HD1 H 0.98 0.03 1 77 . 8 LEU HD2 H 0.91 0.03 1 78 . 8 LEU C C 180.00 0.50 1 79 . 8 LEU CA C 57.95 0.50 1 80 . 8 LEU CB C 42.30 0.50 1 81 . 8 LEU CG C 27.52 0.50 1 82 . 8 LEU CD1 C 25.26 0.50 1 83 . 8 LEU CD2 C 24.02 0.50 1 84 . 8 LEU N N 122.26 0.25 1 85 . 9 GLN H H 8.14 0.03 1 86 . 9 GLN HA H 3.87 0.03 1 87 . 9 GLN HB3 H 2.60 0.03 2 88 . 9 GLN HB2 H 2.14 0.03 2 89 . 9 GLN HG3 H 2.67 0.03 2 90 . 9 GLN HE21 H 7.27 0.03 2 91 . 9 GLN HE22 H 6.59 0.03 2 92 . 9 GLN C C 177.57 0.50 1 93 . 9 GLN CA C 59.44 0.50 1 94 . 9 GLN CB C 28.38 0.50 1 95 . 9 GLN CG C 33.20 0.50 1 96 . 9 GLN N N 120.30 0.25 1 97 . 9 GLN NE2 N 108.12 0.25 1 98 . 10 LEU H H 8.22 0.03 1 99 . 10 LEU HA H 3.28 0.03 1 100 . 10 LEU HB3 H 1.68 0.03 2 101 . 10 LEU HB2 H 1.38 0.03 2 102 . 10 LEU HG H 1.44 0.03 1 103 . 10 LEU HD1 H 0.78 0.03 1 104 . 10 LEU HD2 H 0.90 0.03 1 105 . 10 LEU C C 179.04 0.50 1 106 . 10 LEU CA C 57.81 0.50 1 107 . 10 LEU CB C 41.51 0.50 1 108 . 10 LEU CG C 27.07 0.50 1 109 . 10 LEU CD1 C 23.93 0.50 1 110 . 10 LEU CD2 C 25.28 0.50 1 111 . 10 LEU N N 119.23 0.25 1 112 . 11 GLN H H 8.02 0.03 1 113 . 11 GLN HA H 3.98 0.03 1 114 . 11 GLN HB3 H 2.20 0.03 2 115 . 11 GLN HG3 H 2.45 0.03 2 116 . 11 GLN HG2 H 2.38 0.03 2 117 . 11 GLN HE21 H 7.56 0.03 2 118 . 11 GLN HE22 H 6.80 0.03 2 119 . 11 GLN C C 178.68 0.50 1 120 . 11 GLN CA C 59.01 0.50 1 121 . 11 GLN CB C 29.12 0.50 1 122 . 11 GLN CG C 34.75 0.50 1 123 . 11 GLN CD C 180.19 0.50 1 124 . 11 GLN N N 116.95 0.25 1 125 . 11 GLN NE2 N 111.01 0.25 1 126 . 12 GLU H H 7.89 0.03 1 127 . 12 GLU HA H 4.13 0.03 1 128 . 12 GLU HB3 H 2.12 0.03 2 129 . 12 GLU HG3 H 2.39 0.03 2 130 . 12 GLU C C 178.64 0.50 1 131 . 12 GLU CA C 59.50 0.50 1 132 . 12 GLU CB C 29.90 0.50 1 133 . 12 GLU CG C 35.70 0.50 1 134 . 12 GLU N N 121.84 0.25 1 135 . 13 LYS H H 7.88 0.03 1 136 . 13 LYS HA H 3.77 0.03 1 137 . 13 LYS HB3 H 1.57 0.03 2 138 . 13 LYS HB2 H 1.32 0.03 2 139 . 13 LYS HD3 H 1.41 0.03 2 140 . 13 LYS HD2 H 1.18 0.03 2 141 . 13 LYS HE3 H 2.55 0.03 2 142 . 13 LYS HE2 H 2.48 0.03 2 143 . 13 LYS C C 178.27 0.50 1 144 . 13 LYS CA C 60.87 0.50 1 145 . 13 LYS CB C 30.54 0.50 1 146 . 13 LYS CD C 29.31 0.50 1 147 . 13 LYS CE C 41.66 0.50 1 148 . 13 LYS N N 118.67 0.25 1 149 . 14 GLN H H 8.33 0.03 1 150 . 14 GLN HA H 3.98 0.03 1 151 . 14 GLN HB2 H 2.12 0.03 1 152 . 14 GLN HB3 H 1.90 0.03 1 153 . 14 GLN HG3 H 2.46 0.03 2 154 . 14 GLN HG2 H 2.25 0.03 2 155 . 14 GLN HE21 H 7.43 0.03 2 156 . 14 GLN HE22 H 6.71 0.03 2 157 . 14 GLN C C 178.61 0.50 1 158 . 14 GLN CA C 58.30 0.50 1 159 . 14 GLN CB C 29.02 0.50 1 160 . 14 GLN CG C 34.04 0.50 1 161 . 14 GLN CD C 180.49 0.50 1 162 . 14 GLN N N 117.17 0.25 1 163 . 14 GLN NE2 N 111.48 0.25 1 164 . 15 LYS H H 8.15 0.03 1 165 . 15 LYS HA H 4.07 0.03 1 166 . 15 LYS HB3 H 2.05 0.03 2 167 . 15 LYS HB2 H 1.92 0.03 2 168 . 15 LYS HG3 H 1.70 0.03 2 169 . 15 LYS HG2 H 1.39 0.03 2 170 . 15 LYS HD3 H 1.76 0.03 2 171 . 15 LYS HD2 H 1.71 0.03 2 172 . 15 LYS HE3 H 2.89 0.03 2 173 . 15 LYS C C 180.02 0.50 1 174 . 15 LYS CA C 60.22 0.50 1 175 . 15 LYS CB C 33.04 0.50 1 176 . 15 LYS CG C 24.89 0.50 1 177 . 15 LYS CD C 30.05 0.50 1 178 . 15 LYS CE C 41.85 0.50 1 179 . 15 LYS N N 120.31 0.25 1 180 . 16 LEU H H 7.99 0.03 1 181 . 16 LEU HA H 4.43 0.03 1 182 . 16 LEU HB3 H 2.27 0.03 2 183 . 16 LEU HB2 H 1.78 0.03 2 184 . 16 LEU HG H 1.95 0.03 1 185 . 16 LEU HD1 H 1.37 0.03 1 186 . 16 LEU HD2 H 1.03 0.03 1 187 . 16 LEU C C 178.07 0.50 1 188 . 16 LEU CA C 57.87 0.50 1 189 . 16 LEU CB C 42.70 0.50 1 190 . 16 LEU CG C 27.93 0.50 1 191 . 16 LEU CD1 C 24.85 0.50 1 192 . 16 LEU CD2 C 27.26 0.50 1 193 . 16 LEU N N 120.16 0.25 1 194 . 17 ARG H H 8.35 0.03 1 195 . 17 ARG HA H 3.56 0.03 1 196 . 17 ARG HB3 H 1.46 0.03 2 197 . 17 ARG HB2 H 0.88 0.03 2 198 . 17 ARG HG3 H 1.18 0.03 2 199 . 17 ARG HG2 H 0.69 0.03 2 200 . 17 ARG HD3 H 2.86 0.03 2 201 . 17 ARG HD2 H 2.54 0.03 2 202 . 17 ARG C C 179.48 0.50 1 203 . 17 ARG CA C 61.03 0.50 1 204 . 17 ARG CB C 29.84 0.50 1 205 . 17 ARG CG C 28.83 0.50 1 206 . 17 ARG CD C 43.92 0.50 1 207 . 17 ARG N N 118.94 0.25 1 208 . 18 HIS H H 8.49 0.03 1 209 . 18 HIS HA H 4.44 0.03 1 210 . 18 HIS HB3 H 3.31 0.03 2 211 . 18 HIS HB2 H 3.25 0.03 2 212 . 18 HIS HD2 H 7.26 0.03 1 213 . 18 HIS HE1 H 7.87 0.03 1 214 . 18 HIS C C 177.40 0.50 1 215 . 18 HIS CA C 58.18 0.50 1 216 . 18 HIS CB C 28.89 0.50 1 217 . 18 HIS CD2 C 119.58 0.50 1 218 . 18 HIS CE1 C 139.33 0.50 1 219 . 18 HIS N N 115.56 0.25 1 220 . 19 MET H H 8.05 0.03 1 221 . 19 MET HA H 3.95 0.03 1 222 . 19 MET HB3 H 2.22 0.03 2 223 . 19 MET HG3 H 2.37 0.03 2 224 . 19 MET HG2 H 1.66 0.03 2 225 . 19 MET HE H 2.05 0.03 1 226 . 19 MET C C 176.78 0.50 1 227 . 19 MET CA C 59.30 0.50 1 228 . 19 MET CB C 33.24 0.50 1 229 . 19 MET CG C 31.18 0.50 1 230 . 19 MET CE C 17.00 0.50 1 231 . 19 MET N N 119.98 0.25 1 232 . 20 TYR H H 7.22 0.03 1 233 . 20 TYR HA H 4.15 0.03 1 234 . 20 TYR HB3 H 3.17 0.03 2 235 . 20 TYR HB2 H 2.50 0.03 2 236 . 20 TYR HD1 H 7.25 0.03 2 237 . 20 TYR HE1 H 6.67 0.03 2 238 . 20 TYR C C 176.10 0.50 1 239 . 20 TYR CA C 60.36 0.50 1 240 . 20 TYR CB C 40.15 0.50 1 241 . 20 TYR CD1 C 132.90 0.50 2 242 . 20 TYR CE1 C 117.77 0.50 2 243 . 20 TYR N N 110.98 0.25 1 244 . 21 GLY H H 7.95 0.03 1 245 . 21 GLY HA3 H 3.95 0.03 2 246 . 21 GLY HA2 H 3.80 0.03 2 247 . 21 GLY C C 174.21 0.50 1 248 . 21 GLY CA C 47.37 0.50 1 249 . 21 GLY N N 111.02 0.25 1 250 . 22 VAL H H 7.23 0.03 1 251 . 22 VAL HA H 4.55 0.03 1 252 . 22 VAL HB H 2.02 0.03 1 253 . 22 VAL HG1 H 1.33 0.03 1 254 . 22 VAL HG2 H 1.03 0.03 1 255 . 22 VAL C C 175.61 0.50 1 256 . 22 VAL CA C 60.40 0.50 1 257 . 22 VAL CB C 34.79 0.50 1 258 . 22 VAL CG1 C 22.65 0.50 1 259 . 22 VAL CG2 C 22.13 0.50 1 260 . 22 VAL N N 115.87 0.25 1 261 . 23 ASN H H 8.54 0.03 1 262 . 23 ASN HA H 4.67 0.03 1 263 . 23 ASN HB3 H 3.31 0.03 2 264 . 23 ASN HB2 H 3.01 0.03 2 265 . 23 ASN HD21 H 7.65 0.03 2 266 . 23 ASN HD22 H 6.99 0.03 2 267 . 23 ASN C C 175.16 0.50 1 268 . 23 ASN CA C 53.21 0.50 1 269 . 23 ASN CB C 38.79 0.50 1 270 . 23 ASN CG C 175.75 0.50 1 271 . 23 ASN N N 125.01 0.25 1 272 . 23 ASN ND2 N 113.56 0.25 1 273 . 24 GLU H H 8.79 0.03 1 274 . 24 GLU HA H 3.99 0.03 1 275 . 24 GLU HB3 H 2.18 0.03 2 276 . 24 GLU HB2 H 2.01 0.03 2 277 . 24 GLU HG3 H 2.51 0.03 2 278 . 24 GLU HG2 H 2.34 0.03 2 279 . 24 GLU C C 178.25 0.50 1 280 . 24 GLU CA C 60.39 0.50 1 281 . 24 GLU CB C 29.56 0.50 1 282 . 24 GLU CG C 34.82 0.50 1 283 . 24 GLU N N 120.87 0.25 1 284 . 25 ARG H H 8.35 0.03 1 285 . 25 ARG HA H 4.17 0.03 1 286 . 25 ARG HB3 H 2.04 0.03 2 287 . 25 ARG HB2 H 1.96 0.03 2 288 . 25 ARG HG3 H 1.84 0.03 2 289 . 25 ARG HG2 H 1.71 0.03 2 290 . 25 ARG HD3 H 3.33 0.03 2 291 . 25 ARG C C 179.73 0.50 1 292 . 25 ARG CA C 59.90 0.50 1 293 . 25 ARG CB C 29.84 0.50 1 294 . 25 ARG CG C 27.63 0.50 1 295 . 25 ARG CD C 43.56 0.50 1 296 . 25 ARG N N 118.63 0.25 1 297 . 26 GLN H H 8.46 0.03 1 298 . 26 GLN HA H 4.16 0.03 1 299 . 26 GLN HB3 H 2.32 0.03 2 300 . 26 GLN HB2 H 2.06 0.03 2 301 . 26 GLN HG3 H 2.70 0.03 2 302 . 26 GLN HG2 H 2.59 0.03 2 303 . 26 GLN HE21 H 7.50 0.03 2 304 . 26 GLN HE22 H 7.07 0.03 2 305 . 26 GLN C C 178.49 0.50 1 306 . 26 GLN CA C 58.05 0.50 1 307 . 26 GLN CB C 28.74 0.50 1 308 . 26 GLN CG C 34.19 0.50 1 309 . 26 GLN CD C 179.79 0.50 1 310 . 26 GLN N N 119.12 0.25 1 311 . 26 GLN NE2 N 113.29 0.25 1 312 . 27 PHE H H 8.92 0.03 1 313 . 27 PHE HA H 4.14 0.03 1 314 . 27 PHE HB3 H 3.21 0.03 2 315 . 27 PHE HB2 H 3.43 0.03 2 316 . 27 PHE HD1 H 7.55 0.03 2 317 . 27 PHE HE1 H 7.34 0.03 2 318 . 27 PHE HZ H 7.42 0.03 1 319 . 27 PHE C C 177.05 0.50 1 320 . 27 PHE CA C 63.19 0.50 1 321 . 27 PHE CB C 39.91 0.50 1 322 . 27 PHE CD1 C 132.67 0.50 2 323 . 27 PHE CE1 C 131.78 0.50 2 324 . 27 PHE CZ C 129.80 0.50 1 325 . 27 PHE N N 124.51 0.25 1 326 . 28 ARG H H 8.52 0.03 1 327 . 28 ARG HA H 3.75 0.03 1 328 . 28 ARG HB3 H 2.05 0.03 2 329 . 28 ARG HG3 H 1.68 0.03 2 330 . 28 ARG HG2 H 1.53 0.03 2 331 . 28 ARG HD3 H 3.10 0.03 2 332 . 28 ARG HD2 H 3.05 0.03 2 333 . 28 ARG C C 178.72 0.50 1 334 . 28 ARG CA C 59.08 0.50 1 335 . 28 ARG CB C 30.01 0.50 1 336 . 28 ARG CG C 27.65 0.50 1 337 . 28 ARG CD C 43.20 0.50 1 338 . 28 ARG N N 117.88 0.25 1 339 . 29 LYS H H 8.15 0.03 1 340 . 29 LYS HA H 4.14 0.03 1 341 . 29 LYS HB3 H 1.99 0.03 2 342 . 29 LYS HG3 H 1.58 0.03 2 343 . 29 LYS HD3 H 1.77 0.03 2 344 . 29 LYS HD2 H 1.64 0.03 2 345 . 29 LYS HE3 H 3.06 0.03 2 346 . 29 LYS C C 179.48 0.50 1 347 . 29 LYS CA C 59.64 0.50 1 348 . 29 LYS CB C 32.43 0.50 1 349 . 29 LYS CG C 24.79 0.50 1 350 . 29 LYS CD C 29.26 0.50 1 351 . 29 LYS CE C 42.08 0.50 1 352 . 29 LYS N N 120.54 0.25 1 353 . 30 THR H H 8.47 0.03 1 354 . 30 THR HA H 4.03 0.03 1 355 . 30 THR HB H 4.50 0.03 1 356 . 30 THR HG2 H 1.35 0.03 1 357 . 30 THR C C 175.47 0.50 1 358 . 30 THR CA C 67.01 0.50 1 359 . 30 THR CB C 68.56 0.50 1 360 . 30 THR CG2 C 22.96 0.50 1 361 . 30 THR N N 117.20 0.25 1 362 . 31 PHE H H 8.18 0.03 1 363 . 31 PHE HA H 3.30 0.03 1 364 . 31 PHE HB3 H 2.85 0.03 2 365 . 31 PHE HB2 H 2.02 0.03 2 366 . 31 PHE HD1 H 6.09 0.03 2 367 . 31 PHE HE1 H 6.85 0.03 2 368 . 31 PHE HZ H 6.86 0.03 1 369 . 31 PHE C C 178.92 0.50 1 370 . 31 PHE CA C 63.06 0.50 1 371 . 31 PHE CB C 37.85 0.50 1 372 . 31 PHE CD1 C 131.25 0.50 2 373 . 31 PHE CE1 C 131.28 0.50 2 374 . 31 PHE CZ C 129.66 0.50 1 375 . 31 PHE N N 124.37 0.25 1 376 . 32 GLU H H 8.46 0.03 1 377 . 32 GLU HA H 3.96 0.03 1 378 . 32 GLU HB3 H 2.23 0.03 2 379 . 32 GLU HB2 H 2.15 0.03 2 380 . 32 GLU HG3 H 2.54 0.03 2 381 . 32 GLU HG2 H 2.34 0.03 2 382 . 32 GLU C C 180.45 0.50 1 383 . 32 GLU CA C 59.43 0.50 1 384 . 32 GLU CB C 29.27 0.50 1 385 . 32 GLU CG C 36.34 0.50 1 386 . 32 GLU N N 122.78 0.25 1 387 . 33 GLU H H 8.35 0.03 1 388 . 33 GLU HA H 3.86 0.03 1 389 . 33 GLU HB2 H 2.19 0.03 1 390 . 33 GLU HB3 H 1.99 0.03 1 391 . 33 GLU HG3 H 2.45 0.03 2 392 . 33 GLU HG2 H 2.25 0.03 2 393 . 33 GLU C C 179.97 0.50 1 394 . 33 GLU CA C 59.72 0.50 1 395 . 33 GLU CB C 29.45 0.50 1 396 . 33 GLU CG C 36.53 0.50 1 397 . 33 GLU N N 121.43 0.25 1 398 . 34 ALA H H 8.18 0.03 1 399 . 34 ALA HA H 4.06 0.03 1 400 . 34 ALA HB H 1.51 0.03 1 401 . 34 ALA C C 178.40 0.50 1 402 . 34 ALA CA C 53.88 0.50 1 403 . 34 ALA CB C 17.63 0.50 1 404 . 34 ALA N N 120.22 0.25 1 405 . 35 GLY H H 7.12 0.03 1 406 . 35 GLY HA3 H 3.03 0.03 2 407 . 35 GLY HA2 H 2.74 0.03 2 408 . 35 GLY C C 173.95 0.50 1 409 . 35 GLY CA C 44.07 0.50 1 410 . 35 GLY N N 103.29 0.25 1 411 . 36 LYS H H 7.02 0.03 1 412 . 36 LYS HA H 4.26 0.03 1 413 . 36 LYS HB2 H 1.74 0.03 1 414 . 36 LYS HB3 H 2.02 0.03 1 415 . 36 LYS HG3 H 1.46 0.03 2 416 . 36 LYS HD3 H 1.67 0.03 2 417 . 36 LYS HE3 H 2.94 0.03 2 418 . 36 LYS C C 176.69 0.50 1 419 . 36 LYS CA C 55.87 0.50 1 420 . 36 LYS CB C 32.78 0.50 1 421 . 36 LYS CG C 25.06 0.50 1 422 . 36 LYS CD C 29.12 0.50 1 423 . 36 LYS CE C 42.21 0.50 1 424 . 36 LYS N N 117.28 0.25 1 425 . 37 MET H H 6.86 0.03 1 426 . 37 MET HA H 4.53 0.03 1 427 . 37 MET HB2 H 1.87 0.03 1 428 . 37 MET HB3 H 2.17 0.03 1 429 . 37 MET HG3 H 2.58 0.03 2 430 . 37 MET HG2 H 2.43 0.03 2 431 . 37 MET HE H 2.02 0.03 1 432 . 37 MET C C 173.50 0.50 1 433 . 37 MET CA C 53.95 0.50 1 434 . 37 MET CB C 34.23 0.50 1 435 . 37 MET CG C 31.16 0.50 1 436 . 37 MET CE C 16.10 0.50 1 437 . 37 MET N N 119.10 0.25 1 438 . 38 PRO HA H 4.44 0.03 1 439 . 38 PRO HB3 H 2.35 0.03 2 440 . 38 PRO HB2 H 1.90 0.03 2 441 . 38 PRO HG3 H 2.08 0.03 2 442 . 38 PRO HG2 H 2.05 0.03 2 443 . 38 PRO HD3 H 3.83 0.03 2 444 . 38 PRO HD2 H 3.61 0.03 2 445 . 38 PRO CA C 63.18 0.50 1 446 . 38 PRO CB C 32.15 0.50 1 447 . 38 PRO CG C 27.62 0.50 1 448 . 38 PRO CD C 50.42 0.50 1 449 . 39 GLY H H 8.51 0.03 1 450 . 39 GLY HA3 H 4.57 0.03 2 451 . 39 GLY HA2 H 3.72 0.03 2 452 . 39 GLY C C 174.38 0.50 1 453 . 39 GLY CA C 44.07 0.50 1 454 . 39 GLY N N 110.43 0.25 1 455 . 40 LYS H H 8.73 0.03 1 456 . 40 LYS HA H 4.42 0.03 1 457 . 40 LYS HB2 H 1.78 0.03 1 458 . 40 LYS HB3 H 2.14 0.03 1 459 . 40 LYS HG3 H 1.56 0.03 2 460 . 40 LYS HD3 H 1.78 0.03 2 461 . 40 LYS HE3 H 3.11 0.03 2 462 . 40 LYS C C 177.01 0.50 1 463 . 40 LYS CA C 56.28 0.50 1 464 . 40 LYS CB C 33.25 0.50 1 465 . 40 LYS CG C 25.35 0.50 1 466 . 40 LYS CD C 29.54 0.50 1 467 . 40 LYS CE C 42.23 0.50 1 468 . 40 LYS N N 122.04 0.25 1 469 . 41 HIS H H 8.87 0.03 1 470 . 41 HIS HA H 4.32 0.03 1 471 . 41 HIS HB3 H 3.43 0.03 2 472 . 41 HIS HB2 H 3.15 0.03 2 473 . 41 HIS HD2 H 6.65 0.03 1 474 . 41 HIS HE1 H 7.90 0.03 1 475 . 41 HIS C C 178.56 0.50 1 476 . 41 HIS CA C 58.40 0.50 1 477 . 41 HIS CB C 31.24 0.50 1 478 . 41 HIS CD2 C 115.59 0.50 1 479 . 41 HIS CE1 C 138.01 0.50 1 480 . 41 HIS N N 126.31 0.25 1 481 . 42 GLY H H 9.44 0.03 1 482 . 42 GLY HA3 H 3.85 0.03 2 483 . 42 GLY HA2 H 3.56 0.03 2 484 . 42 GLY C C 175.44 0.50 1 485 . 42 GLY CA C 48.19 0.50 1 486 . 42 GLY N N 106.93 0.25 1 487 . 43 GLU H H 7.15 0.03 1 488 . 43 GLU HA H 3.88 0.03 1 489 . 43 GLU HB3 H 2.15 0.03 2 490 . 43 GLU HG3 H 2.34 0.03 2 491 . 43 GLU HG2 H 2.23 0.03 2 492 . 43 GLU C C 178.07 0.50 1 493 . 43 GLU CA C 60.27 0.50 1 494 . 43 GLU CB C 30.00 0.50 1 495 . 43 GLU CG C 37.24 0.50 1 496 . 43 GLU N N 121.29 0.25 1 497 . 44 ASN H H 8.50 0.03 1 498 . 44 ASN HA H 4.50 0.03 1 499 . 44 ASN HB3 H 2.90 0.03 2 500 . 44 ASN HB2 H 2.78 0.03 2 501 . 44 ASN HD21 H 7.35 0.03 2 502 . 44 ASN HD22 H 6.62 0.03 2 503 . 44 ASN C C 177.31 0.50 1 504 . 44 ASN CA C 55.71 0.50 1 505 . 44 ASN CB C 38.49 0.50 1 506 . 44 ASN N N 116.52 0.25 1 507 . 44 ASN ND2 N 109.36 0.25 1 508 . 45 PHE H H 8.42 0.03 1 509 . 45 PHE HA H 4.32 0.03 1 510 . 45 PHE HB3 H 3.48 0.03 2 511 . 45 PHE HB2 H 3.03 0.03 2 512 . 45 PHE HD1 H 7.01 0.03 2 513 . 45 PHE HE1 H 7.15 0.03 2 514 . 45 PHE HZ H 7.09 0.03 1 515 . 45 PHE C C 176.14 0.50 1 516 . 45 PHE CA C 59.03 0.50 1 517 . 45 PHE CB C 38.93 0.50 1 518 . 45 PHE CD1 C 129.90 0.50 2 519 . 45 PHE CE1 C 129.85 0.50 2 520 . 45 PHE CZ C 129.42 0.50 1 521 . 45 PHE N N 119.97 0.25 1 522 . 46 MET H H 7.49 0.03 1 523 . 46 MET HA H 3.83 0.03 1 524 . 46 MET HB3 H 2.24 0.03 2 525 . 46 MET HG3 H 2.78 0.03 2 526 . 46 MET HG2 H 2.43 0.03 2 527 . 46 MET HE H 2.18 0.03 1 528 . 46 MET C C 178.50 0.50 1 529 . 46 MET CA C 59.21 0.50 1 530 . 46 MET CB C 29.60 0.50 1 531 . 46 MET CG C 33.16 0.50 1 532 . 46 MET CE C 16.80 0.50 1 533 . 46 MET N N 115.66 0.25 1 534 . 47 ILE H H 8.27 0.03 1 535 . 47 ILE HA H 3.40 0.03 1 536 . 47 ILE HB H 2.10 0.03 1 537 . 47 ILE HG13 H 1.81 0.03 2 538 . 47 ILE HG2 H 0.88 0.03 1 539 . 47 ILE HD1 H 0.92 0.03 1 540 . 47 ILE C C 179.25 0.50 1 541 . 47 ILE CA C 66.23 0.50 1 542 . 47 ILE CB C 38.16 0.50 1 543 . 47 ILE CG1 C 28.19 0.50 1 544 . 47 ILE CG2 C 18.54 0.50 1 545 . 47 ILE CD1 C 14.04 0.50 1 546 . 47 ILE N N 119.61 0.25 1 547 . 48 LEU H H 8.46 0.03 1 548 . 48 LEU HA H 3.95 0.03 1 549 . 48 LEU HB3 H 1.94 0.03 2 550 . 48 LEU HB2 H 1.34 0.03 2 551 . 48 LEU HG H 2.01 0.03 1 552 . 48 LEU HD1 H 0.95 0.03 1 553 . 48 LEU HD2 H 0.78 0.03 1 554 . 48 LEU C C 180.38 0.50 1 555 . 48 LEU CA C 58.61 0.50 1 556 . 48 LEU CB C 41.14 0.50 1 557 . 48 LEU CG C 26.50 0.50 1 558 . 48 LEU CD1 C 25.80 0.50 1 559 . 48 LEU CD2 C 21.26 0.50 1 560 . 48 LEU N N 122.24 0.25 1 561 . 49 LEU H H 7.67 0.03 1 562 . 49 LEU HA H 3.61 0.03 1 563 . 49 LEU HB3 H 1.15 0.03 2 564 . 49 LEU HB2 H -0.19 0.03 2 565 . 49 LEU HG H 1.13 0.03 1 566 . 49 LEU HD1 H 0.02 0.03 1 567 . 49 LEU HD2 H 0.64 0.03 1 568 . 49 LEU C C 177.77 0.50 1 569 . 49 LEU CA C 58.00 0.50 1 570 . 49 LEU CB C 40.09 0.50 1 571 . 49 LEU CG C 26.30 0.50 1 572 . 49 LEU CD1 C 26.35 0.50 1 573 . 49 LEU CD2 C 22.88 0.50 1 574 . 49 LEU N N 121.13 0.25 1 575 . 50 GLU H H 7.73 0.03 1 576 . 50 GLU HA H 4.35 0.03 1 577 . 50 GLU HB3 H 2.33 0.03 2 578 . 50 GLU HB2 H 2.17 0.03 2 579 . 50 GLU HG3 H 2.49 0.03 2 580 . 50 GLU HG2 H 2.40 0.03 2 581 . 50 GLU C C 177.42 0.50 1 582 . 50 GLU CA C 56.38 0.50 1 583 . 50 GLU CB C 28.93 0.50 1 584 . 50 GLU CG C 34.10 0.50 1 585 . 50 GLU N N 115.65 0.25 1 586 . 51 SER H H 7.34 0.03 1 587 . 51 SER HA H 4.32 0.03 1 588 . 51 SER HB3 H 4.87 0.03 2 589 . 51 SER HB2 H 4.08 0.03 2 590 . 51 SER C C 171.94 0.50 1 591 . 51 SER CA C 59.05 0.50 1 592 . 51 SER CB C 64.15 0.50 1 593 . 51 SER N N 108.70 0.25 1 594 . 52 ARG H H 7.29 0.03 1 595 . 52 ARG HA H 4.20 0.03 1 596 . 52 ARG HB3 H 1.74 0.03 2 597 . 52 ARG HB2 H 0.82 0.03 2 598 . 52 ARG HD3 H 3.29 0.03 2 599 . 52 ARG HD2 H 2.63 0.03 2 600 . 52 ARG HE H 9.03 0.03 1 601 . 52 ARG C C 178.24 0.50 1 602 . 52 ARG CA C 57.28 0.50 1 603 . 52 ARG CB C 34.23 0.50 1 604 . 52 ARG CG C 30.10 0.50 1 605 . 52 ARG N N 119.52 0.25 1 606 . 52 ARG NE N 85.32 0.25 1 607 . 53 LEU H H 9.13 0.03 1 608 . 53 LEU HA H 4.17 0.03 1 609 . 53 LEU HB3 H 2.07 0.03 2 610 . 53 LEU HB2 H 1.76 0.03 2 611 . 53 LEU HG H 1.42 0.03 1 612 . 53 LEU HD1 H 0.92 0.03 1 613 . 53 LEU HD2 H 0.79 0.03 1 614 . 53 LEU C C 177.90 0.50 1 615 . 53 LEU CA C 58.71 0.50 1 616 . 53 LEU CB C 43.23 0.50 1 617 . 53 LEU CG C 27.18 0.50 1 618 . 53 LEU CD1 C 24.04 0.50 1 619 . 53 LEU CD2 C 27.14 0.50 1 620 . 53 LEU N N 121.63 0.25 1 621 . 54 ASP H H 8.80 0.03 1 622 . 54 ASP HA H 3.90 0.03 1 623 . 54 ASP HB3 H 2.75 0.03 2 624 . 54 ASP HB2 H 2.66 0.03 2 625 . 54 ASP C C 177.53 0.50 1 626 . 54 ASP CA C 58.05 0.50 1 627 . 54 ASP CB C 38.30 0.50 1 628 . 54 ASP N N 114.84 0.25 1 629 . 55 ASN H H 8.41 0.03 1 630 . 55 ASN HA H 4.47 0.03 1 631 . 55 ASN HB3 H 3.28 0.03 2 632 . 55 ASN HB2 H 3.18 0.03 2 633 . 55 ASN HD21 H 6.77 0.03 2 634 . 55 ASN HD22 H 6.75 0.03 2 635 . 55 ASN C C 177.30 0.50 1 636 . 55 ASN CA C 58.55 0.50 1 637 . 55 ASN CB C 40.28 0.50 1 638 . 55 ASN N N 120.98 0.25 1 639 . 55 ASN ND2 N 113.40 0.25 1 640 . 56 LEU H H 8.92 0.03 1 641 . 56 LEU HA H 4.10 0.03 1 642 . 56 LEU HB3 H 1.81 0.03 2 643 . 56 LEU HB2 H 1.10 0.03 2 644 . 56 LEU HG H 2.20 0.03 1 645 . 56 LEU HD1 H 0.27 0.03 1 646 . 56 LEU HD2 H 0.78 0.03 1 647 . 56 LEU C C 178.88 0.50 1 648 . 56 LEU CA C 58.79 0.50 1 649 . 56 LEU CB C 41.81 0.50 1 650 . 56 LEU CG C 26.38 0.50 1 651 . 56 LEU CD1 C 26.36 0.50 1 652 . 56 LEU CD2 C 22.89 0.50 1 653 . 56 LEU N N 119.54 0.25 1 654 . 57 VAL H H 8.46 0.03 1 655 . 57 VAL HA H 3.47 0.03 1 656 . 57 VAL HB H 2.35 0.03 1 657 . 57 VAL HG1 H 0.94 0.03 1 658 . 57 VAL HG2 H 1.02 0.03 1 659 . 57 VAL C C 177.07 0.50 1 660 . 57 VAL CA C 67.81 0.50 1 661 . 57 VAL CB C 32.00 0.50 1 662 . 57 VAL CG1 C 23.00 0.50 1 663 . 57 VAL CG2 C 24.94 0.50 1 664 . 57 VAL N N 119.66 0.25 1 665 . 58 TYR H H 7.30 0.03 1 666 . 58 TYR HA H 4.37 0.03 1 667 . 58 TYR HB2 H 2.85 0.03 1 668 . 58 TYR HB3 H 3.46 0.03 1 669 . 58 TYR HD1 H 6.83 0.03 2 670 . 58 TYR HE1 H 6.76 0.03 2 671 . 58 TYR C C 178.73 0.50 1 672 . 58 TYR CA C 60.41 0.50 1 673 . 58 TYR CB C 37.94 0.50 1 674 . 58 TYR CD1 C 133.09 0.50 2 675 . 58 TYR CE1 C 118.47 0.50 2 676 . 58 TYR N N 118.66 0.25 1 677 . 59 ARG H H 9.25 0.03 1 678 . 59 ARG HA H 3.46 0.03 1 679 . 59 ARG HB3 H 1.43 0.03 2 680 . 59 ARG HG3 H 2.26 0.03 2 681 . 59 ARG HG2 H 1.87 0.03 2 682 . 59 ARG HD3 H 2.88 0.03 2 683 . 59 ARG HE H 9.80 0.03 1 684 . 59 ARG C C 178.29 0.50 1 685 . 59 ARG CA C 57.20 0.50 1 686 . 59 ARG CB C 31.46 0.50 1 687 . 59 ARG CG C 26.34 0.50 1 688 . 59 ARG CD C 43.59 0.50 1 689 . 59 ARG N N 120.85 0.25 1 690 . 59 ARG NE N 86.81 0.25 1 691 . 60 LEU H H 7.77 0.03 1 692 . 60 LEU HA H 3.64 0.03 1 693 . 60 LEU HB3 H 1.70 0.03 2 694 . 60 LEU HB2 H 0.89 0.03 2 695 . 60 LEU HG H 1.94 0.03 1 696 . 60 LEU HD1 H 0.76 0.03 1 697 . 60 LEU HD2 H 0.81 0.03 1 698 . 60 LEU C C 174.86 0.50 1 699 . 60 LEU CA C 55.70 0.50 1 700 . 60 LEU CB C 43.08 0.50 1 701 . 60 LEU CG C 26.46 0.50 1 702 . 60 LEU CD1 C 26.02 0.50 1 703 . 60 LEU CD2 C 25.04 0.50 1 704 . 60 LEU N N 115.88 0.25 1 705 . 61 GLY H H 7.57 0.03 1 706 . 61 GLY HA3 H 3.74 0.03 2 707 . 61 GLY HA2 H 3.53 0.03 2 708 . 61 GLY C C 172.85 0.50 1 709 . 61 GLY CA C 45.20 0.50 1 710 . 61 GLY N N 102.75 0.25 1 711 . 62 LEU H H 6.84 0.03 1 712 . 62 LEU HA H 3.95 0.03 1 713 . 62 LEU HB2 H 1.75 0.03 1 714 . 62 LEU HB3 H 1.24 0.03 1 715 . 62 LEU HG H 1.39 0.03 1 716 . 62 LEU HD1 H 0.78 0.03 1 717 . 62 LEU HD2 H 0.80 0.03 1 718 . 62 LEU C C 173.52 0.50 1 719 . 62 LEU CA C 54.92 0.50 1 720 . 62 LEU CB C 42.19 0.50 1 721 . 62 LEU CG C 26.90 0.50 1 722 . 62 LEU CD1 C 25.55 0.50 1 723 . 62 LEU CD2 C 23.57 0.50 1 724 . 62 LEU N N 112.58 0.25 1 725 . 63 ALA H H 7.00 0.03 1 726 . 63 ALA HA H 4.42 0.03 1 727 . 63 ALA HB H 1.31 0.03 1 728 . 63 ALA C C 177.34 0.50 1 729 . 63 ALA CA C 50.00 0.50 1 730 . 63 ALA CB C 24.30 0.50 1 731 . 63 ALA N N 110.95 0.25 1 732 . 64 ARG H H 9.09 0.03 1 733 . 64 ARG HA H 4.33 0.03 1 734 . 64 ARG HB2 H 1.96 0.03 1 735 . 64 ARG HB3 H 2.10 0.03 1 736 . 64 ARG HG3 H 1.93 0.03 2 737 . 64 ARG HG2 H 1.77 0.03 2 738 . 64 ARG HD3 H 3.29 0.03 2 739 . 64 ARG HE H 7.32 0.03 1 740 . 64 ARG C C 176.29 0.50 1 741 . 64 ARG CA C 58.14 0.50 1 742 . 64 ARG CB C 31.61 0.50 1 743 . 64 ARG CG C 28.24 0.50 1 744 . 64 ARG CD C 43.51 0.50 1 745 . 64 ARG N N 117.81 0.25 1 746 . 64 ARG NE N 84.18 0.25 1 747 . 65 THR H H 7.24 0.03 1 748 . 65 THR HA H 4.72 0.03 1 749 . 65 THR HB H 4.59 0.03 1 750 . 65 THR HG2 H 1.27 0.03 1 751 . 65 THR C C 175.26 0.50 1 752 . 65 THR CA C 58.53 0.50 1 753 . 65 THR CB C 73.47 0.50 1 754 . 65 THR CG2 C 22.01 0.50 1 755 . 65 THR N N 102.80 0.25 1 756 . 66 ARG H H 8.77 0.03 1 757 . 66 ARG HA H 3.72 0.03 1 758 . 66 ARG HB3 H 1.58 0.03 2 759 . 66 ARG HB2 H 1.46 0.03 2 760 . 66 ARG C C 178.49 0.50 1 761 . 66 ARG CA C 60.58 0.50 1 762 . 66 ARG CB C 29.11 0.50 1 763 . 66 ARG N N 122.77 0.25 1 764 . 67 ARG H H 8.23 0.03 1 765 . 67 ARG HA H 4.05 0.03 1 766 . 67 ARG HB3 H 1.93 0.03 2 767 . 67 ARG HB2 H 1.82 0.03 2 768 . 67 ARG HG3 H 1.73 0.03 2 769 . 67 ARG HG2 H 1.58 0.03 2 770 . 67 ARG HD3 H 3.24 0.03 2 771 . 67 ARG C C 179.25 0.50 1 772 . 67 ARG CA C 59.80 0.50 1 773 . 67 ARG CB C 29.89 0.50 1 774 . 67 ARG CG C 27.54 0.50 1 775 . 67 ARG CD C 43.58 0.50 1 776 . 67 ARG N N 119.97 0.25 1 777 . 68 GLN H H 7.92 0.03 1 778 . 68 GLN HA H 4.17 0.03 1 779 . 68 GLN HB3 H 2.16 0.03 2 780 . 68 GLN HG3 H 2.46 0.03 2 781 . 68 GLN HE21 H 7.46 0.03 2 782 . 68 GLN HE22 H 6.97 0.03 2 783 . 68 GLN C C 178.60 0.50 1 784 . 68 GLN CA C 58.49 0.50 1 785 . 68 GLN CB C 29.61 0.50 1 786 . 68 GLN CG C 35.03 0.50 1 787 . 68 GLN CD C 179.88 0.50 1 788 . 68 GLN N N 118.89 0.25 1 789 . 68 GLN NE2 N 112.35 0.25 1 790 . 69 ALA H H 8.14 0.03 1 791 . 69 ALA HA H 3.84 0.03 1 792 . 69 ALA HB H 1.70 0.03 1 793 . 69 ALA C C 179.07 0.50 1 794 . 69 ALA CA C 55.76 0.50 1 795 . 69 ALA CB C 20.28 0.50 1 796 . 69 ALA N N 124.18 0.25 1 797 . 70 ARG H H 8.51 0.03 1 798 . 70 ARG HA H 3.82 0.03 1 799 . 70 ARG HB3 H 2.16 0.03 2 800 . 70 ARG HG3 H 1.84 0.03 2 801 . 70 ARG HG2 H 1.77 0.03 2 802 . 70 ARG HD3 H 3.42 0.03 2 803 . 70 ARG HD2 H 3.34 0.03 2 804 . 70 ARG HE H 7.52 0.03 1 805 . 70 ARG C C 178.58 0.50 1 806 . 70 ARG CA C 60.99 0.50 1 807 . 70 ARG CB C 30.19 0.50 1 808 . 70 ARG CG C 28.54 0.50 1 809 . 70 ARG CD C 43.71 0.50 1 810 . 70 ARG N N 117.23 0.25 1 811 . 70 ARG NE N 85.10 0.25 1 812 . 71 GLN H H 7.69 0.03 1 813 . 71 GLN HA H 4.32 0.03 1 814 . 71 GLN HB2 H 2.30 0.03 1 815 . 71 GLN HB3 H 2.16 0.03 1 816 . 71 GLN HG3 H 2.51 0.03 2 817 . 71 GLN HG2 H 2.42 0.03 2 818 . 71 GLN HE21 H 7.36 0.03 2 819 . 71 GLN HE22 H 6.80 0.03 2 820 . 71 GLN C C 178.95 0.50 1 821 . 71 GLN CA C 58.77 0.50 1 822 . 71 GLN CB C 28.55 0.50 1 823 . 71 GLN CG C 34.08 0.50 1 824 . 71 GLN CD C 180.00 0.50 1 825 . 71 GLN N N 118.33 0.25 1 826 . 71 GLN NE2 N 111.18 0.25 1 827 . 72 LEU H H 8.10 0.03 1 828 . 72 LEU HA H 4.30 0.03 1 829 . 72 LEU HB2 H 2.31 0.03 1 830 . 72 LEU HB3 H 1.33 0.03 1 831 . 72 LEU HG H 1.97 0.03 1 832 . 72 LEU HD1 H 0.82 0.03 1 833 . 72 LEU HD2 H 0.74 0.03 1 834 . 72 LEU C C 179.03 0.50 1 835 . 72 LEU CA C 58.49 0.50 1 836 . 72 LEU CB C 42.93 0.50 1 837 . 72 LEU CG C 26.76 0.50 1 838 . 72 LEU CD1 C 26.42 0.50 1 839 . 72 LEU CD2 C 23.12 0.50 1 840 . 72 LEU N N 119.74 0.25 1 841 . 73 VAL H H 7.80 0.03 1 842 . 73 VAL HA H 3.90 0.03 1 843 . 73 VAL HB H 2.31 0.03 1 844 . 73 VAL HG1 H 0.80 0.03 1 845 . 73 VAL HG2 H 1.02 0.03 1 846 . 73 VAL C C 180.79 0.50 1 847 . 73 VAL CA C 65.76 0.50 1 848 . 73 VAL CB C 32.46 0.50 1 849 . 73 VAL CG1 C 21.37 0.50 1 850 . 73 VAL CG2 C 23.73 0.50 1 851 . 73 VAL N N 116.16 0.25 1 852 . 74 THR H H 9.02 0.03 1 853 . 74 THR HA H 4.35 0.03 1 854 . 74 THR HB H 4.38 0.03 1 855 . 74 THR HG2 H 1.42 0.03 1 856 . 74 THR C C 177.20 0.50 1 857 . 74 THR CA C 65.67 0.50 1 858 . 74 THR CB C 69.42 0.50 1 859 . 74 THR CG2 C 22.21 0.50 1 860 . 74 THR N N 112.57 0.25 1 861 . 75 HIS H H 7.98 0.03 1 862 . 75 HIS HA H 4.73 0.03 1 863 . 75 HIS HB2 H 3.33 0.03 1 864 . 75 HIS HB3 H 3.65 0.03 1 865 . 75 HIS HD2 H 7.49 0.03 1 866 . 75 HIS HE1 H 8.66 0.03 1 867 . 75 HIS C C 174.72 0.50 1 868 . 75 HIS CA C 56.12 0.50 1 869 . 75 HIS CB C 28.54 0.50 1 870 . 75 HIS CD2 C 119.75 0.50 1 871 . 75 HIS CE1 C 136.15 0.50 1 872 . 75 HIS N N 115.59 0.25 1 873 . 76 GLY H H 7.69 0.03 1 874 . 76 GLY HA3 H 4.14 0.03 2 875 . 76 GLY HA2 H 3.91 0.03 2 876 . 76 GLY C C 175.38 0.50 1 877 . 76 GLY CA C 47.84 0.50 1 878 . 76 GLY N N 105.82 0.25 1 879 . 77 HIS H H 7.63 0.03 1 880 . 77 HIS HA H 4.51 0.03 1 881 . 77 HIS HB2 H 2.93 0.03 1 882 . 77 HIS HB3 H 3.30 0.03 1 883 . 77 HIS HD2 H 7.25 0.03 1 884 . 77 HIS HE1 H 8.47 0.03 1 885 . 77 HIS C C 174.16 0.50 1 886 . 77 HIS CA C 57.88 0.50 1 887 . 77 HIS CB C 32.28 0.50 1 888 . 77 HIS CD2 C 118.47 0.50 1 889 . 77 HIS CE1 C 136.64 0.50 1 890 . 77 HIS N N 115.10 0.25 1 891 . 78 ILE H H 9.35 0.03 1 892 . 78 ILE HA H 4.97 0.03 1 893 . 78 ILE HB H 2.31 0.03 1 894 . 78 ILE HG2 H 0.90 0.03 1 895 . 78 ILE HD1 H 0.73 0.03 1 896 . 78 ILE C C 174.49 0.50 1 897 . 78 ILE CA C 57.75 0.50 1 898 . 78 ILE CB C 37.95 0.50 1 899 . 78 ILE CG2 C 18.84 0.50 1 900 . 78 ILE CD1 C 8.79 0.50 1 901 . 78 ILE N N 120.49 0.25 1 902 . 79 LEU H H 9.31 0.03 1 903 . 79 LEU HA H 4.97 0.03 1 904 . 79 LEU HB3 H 1.78 0.03 2 905 . 79 LEU HB2 H 0.93 0.03 2 906 . 79 LEU HG H 1.50 0.03 1 907 . 79 LEU HD1 H 0.86 0.03 1 908 . 79 LEU HD2 H 0.65 0.03 1 909 . 79 LEU C C 177.20 0.50 1 910 . 79 LEU CA C 52.55 0.50 1 911 . 79 LEU CB C 45.23 0.50 1 912 . 79 LEU CG C 27.19 0.50 1 913 . 79 LEU CD1 C 25.90 0.50 1 914 . 79 LEU CD2 C 22.92 0.50 1 915 . 79 LEU N N 124.90 0.25 1 916 . 80 VAL H H 8.89 0.03 1 917 . 80 VAL HA H 5.13 0.03 1 918 . 80 VAL HB H 1.80 0.03 1 919 . 80 VAL HG1 H 1.03 0.03 1 920 . 80 VAL HG2 H 0.78 0.03 1 921 . 80 VAL C C 177.10 0.50 1 922 . 80 VAL CA C 60.99 0.50 1 923 . 80 VAL CB C 33.63 0.50 1 924 . 80 VAL CG1 C 21.81 0.50 1 925 . 80 VAL CG2 C 23.06 0.50 1 926 . 80 VAL N N 119.54 0.25 1 927 . 81 ASP H H 9.69 0.03 1 928 . 81 ASP HA H 4.50 0.03 1 929 . 81 ASP HB3 H 3.17 0.03 2 930 . 81 ASP HB2 H 2.81 0.03 2 931 . 81 ASP C C 177.16 0.50 1 932 . 81 ASP CA C 55.66 0.50 1 933 . 81 ASP CB C 39.82 0.50 1 934 . 81 ASP N N 130.40 0.25 1 935 . 82 GLY H H 8.98 0.03 1 936 . 82 GLY HA3 H 4.29 0.03 2 937 . 82 GLY HA2 H 3.53 0.03 2 938 . 82 GLY C C 174.10 0.50 1 939 . 82 GLY CA C 45.88 0.50 1 940 . 82 GLY N N 102.18 0.25 1 941 . 83 SER H H 7.96 0.03 1 942 . 83 SER HA H 4.90 0.03 1 943 . 83 SER HB2 H 3.76 0.03 1 944 . 83 SER HB3 H 3.86 0.03 1 945 . 83 SER C C 173.30 0.50 1 946 . 83 SER CA C 57.19 0.50 1 947 . 83 SER CB C 65.23 0.50 1 948 . 83 SER N N 116.47 0.25 1 949 . 84 ARG H H 8.82 0.03 1 950 . 84 ARG HA H 4.25 0.03 1 951 . 84 ARG HB3 H 1.80 0.03 2 952 . 84 ARG HB2 H 1.75 0.03 2 953 . 84 ARG HG3 H 1.68 0.03 2 954 . 84 ARG HG2 H 1.42 0.03 2 955 . 84 ARG HD3 H 3.26 0.03 2 956 . 84 ARG C C 176.36 0.50 1 957 . 84 ARG CA C 58.12 0.50 1 958 . 84 ARG CB C 30.52 0.50 1 959 . 84 ARG CG C 26.62 0.50 1 960 . 84 ARG CD C 44.02 0.50 1 961 . 84 ARG N N 126.62 0.25 1 962 . 85 VAL H H 7.58 0.03 1 963 . 85 VAL HA H 4.22 0.03 1 964 . 85 VAL HB H 1.57 0.03 1 965 . 85 VAL HG1 H 0.61 0.03 1 966 . 85 VAL HG2 H 0.59 0.03 1 967 . 85 VAL C C 174.26 0.50 1 968 . 85 VAL CA C 62.40 0.50 1 969 . 85 VAL CB C 35.02 0.50 1 970 . 85 VAL CG1 C 22.52 0.50 1 971 . 85 VAL CG2 C 21.72 0.50 1 972 . 85 VAL N N 127.47 0.25 1 973 . 86 ASN H H 8.40 0.03 1 974 . 86 ASN HA H 5.20 0.03 1 975 . 86 ASN HB3 H 3.13 0.03 2 976 . 86 ASN HB2 H 2.58 0.03 2 977 . 86 ASN HD21 H 9.03 0.03 2 978 . 86 ASN HD22 H 6.71 0.03 2 979 . 86 ASN C C 174.63 0.50 1 980 . 86 ASN CA C 51.75 0.50 1 981 . 86 ASN CB C 38.75 0.50 1 982 . 86 ASN N N 122.23 0.25 1 983 . 86 ASN ND2 N 120.22 0.25 1 984 . 87 ILE H H 6.52 0.03 1 985 . 87 ILE HA H 4.61 0.03 1 986 . 87 ILE HB H 1.89 0.03 1 987 . 87 ILE HG13 H 1.78 0.03 2 988 . 87 ILE HG12 H 1.32 0.03 2 989 . 87 ILE HG2 H 1.07 0.03 1 990 . 87 ILE HD1 H 0.99 0.03 1 991 . 87 ILE C C 175.27 0.50 1 992 . 87 ILE CA C 57.43 0.50 1 993 . 87 ILE CB C 40.27 0.50 1 994 . 87 ILE CG1 C 27.00 0.50 1 995 . 87 ILE CG2 C 17.78 0.50 1 996 . 87 ILE CD1 C 12.82 0.50 1 997 . 87 ILE N N 119.71 0.25 1 998 . 88 PRO HA H 4.18 0.03 1 999 . 88 PRO HB3 H 2.39 0.03 2 1000 . 88 PRO HB2 H 2.33 0.03 2 1001 . 88 PRO HG3 H 2.24 0.03 2 1002 . 88 PRO HG2 H 1.92 0.03 2 1003 . 88 PRO HD3 H 4.20 0.03 2 1004 . 88 PRO HD2 H 4.10 0.03 2 1005 . 88 PRO CA C 66.03 0.50 1 1006 . 88 PRO CB C 33.01 0.50 1 1007 . 88 PRO CG C 28.05 0.50 1 1008 . 88 PRO CD C 51.32 0.50 1 1009 . 89 SER H H 7.12 0.03 1 1010 . 89 SER HA H 4.07 0.03 1 1011 . 89 SER HB3 H 4.18 0.03 2 1012 . 89 SER HB2 H 3.85 0.03 2 1013 . 89 SER C C 173.52 0.50 1 1014 . 89 SER CA C 57.43 0.50 1 1015 . 89 SER CB C 63.69 0.50 1 1016 . 89 SER N N 104.99 0.25 1 1017 . 90 TYR H H 7.52 0.03 1 1018 . 90 TYR HA H 4.02 0.03 1 1019 . 90 TYR HB3 H 3.03 0.03 2 1020 . 90 TYR HB2 H 2.98 0.03 2 1021 . 90 TYR HD1 H 7.02 0.03 2 1022 . 90 TYR HE1 H 6.91 0.03 2 1023 . 90 TYR C C 173.72 0.50 1 1024 . 90 TYR CA C 59.71 0.50 1 1025 . 90 TYR CB C 39.69 0.50 1 1026 . 90 TYR CD1 C 133.49 0.50 2 1027 . 90 TYR CE1 C 118.77 0.50 2 1028 . 90 TYR N N 124.42 0.25 1 1029 . 91 ARG H H 7.66 0.03 1 1030 . 91 ARG HA H 4.18 0.03 1 1031 . 91 ARG HB3 H 1.65 0.03 2 1032 . 91 ARG HB2 H 1.60 0.03 2 1033 . 91 ARG HG3 H 1.58 0.03 2 1034 . 91 ARG HG2 H 1.34 0.03 2 1035 . 91 ARG HD3 H 3.15 0.03 2 1036 . 91 ARG HD2 H 3.07 0.03 2 1037 . 91 ARG HE H 7.52 0.03 1 1038 . 91 ARG C C 173.85 0.50 1 1039 . 91 ARG CA C 55.38 0.50 1 1040 . 91 ARG CB C 29.93 0.50 1 1041 . 91 ARG CG C 27.02 0.50 1 1042 . 91 ARG CD C 44.32 0.50 1 1043 . 91 ARG N N 129.15 0.25 1 1044 . 91 ARG NE N 85.33 0.25 1 1045 . 92 VAL H H 8.61 0.03 1 1046 . 92 VAL HA H 4.20 0.03 1 1047 . 92 VAL HB H 2.12 0.03 1 1048 . 92 VAL HG1 H 1.28 0.03 1 1049 . 92 VAL HG2 H 1.18 0.03 1 1050 . 92 VAL C C 175.51 0.50 1 1051 . 92 VAL CA C 62.57 0.50 1 1052 . 92 VAL CB C 31.24 0.50 1 1053 . 92 VAL CG1 C 23.44 0.50 1 1054 . 92 VAL CG2 C 24.01 0.50 1 1055 . 92 VAL N N 130.84 0.25 1 1056 . 93 LYS H H 9.37 0.03 1 1057 . 93 LYS HA H 4.87 0.03 1 1058 . 93 LYS HB3 H 1.87 0.03 2 1059 . 93 LYS HB2 H 1.63 0.03 2 1060 . 93 LYS HG3 H 1.57 0.03 2 1061 . 93 LYS HD3 H 1.72 0.03 2 1062 . 93 LYS HE3 H 2.99 0.03 2 1063 . 93 LYS C C 174.18 0.50 1 1064 . 93 LYS CA C 53.77 0.50 1 1065 . 93 LYS CB C 32.59 0.50 1 1066 . 93 LYS CG C 25.22 0.50 1 1067 . 93 LYS CD C 28.95 0.50 1 1068 . 93 LYS CE C 41.97 0.50 1 1069 . 93 LYS N N 126.93 0.25 1 1070 . 94 PRO HA H 3.99 0.03 1 1071 . 94 PRO HB3 H 1.72 0.03 2 1072 . 94 PRO HB2 H 1.55 0.03 2 1073 . 94 PRO HG3 H 1.94 0.03 2 1074 . 94 PRO HG2 H 0.93 0.03 2 1075 . 94 PRO HD3 H 3.56 0.03 2 1076 . 94 PRO HD2 H 3.53 0.03 2 1077 . 94 PRO CA C 63.52 0.50 1 1078 . 94 PRO CB C 31.12 0.50 1 1079 . 94 PRO CG C 28.21 0.50 1 1080 . 94 PRO CD C 50.25 0.50 1 1081 . 95 GLY H H 9.80 0.03 1 1082 . 95 GLY HA3 H 4.50 0.03 2 1083 . 95 GLY HA2 H 3.57 0.03 2 1084 . 95 GLY C C 175.21 0.50 1 1085 . 95 GLY CA C 44.46 0.50 1 1086 . 95 GLY N N 112.81 0.25 1 1087 . 96 GLN H H 8.19 0.03 1 1088 . 96 GLN HA H 5.08 0.03 1 1089 . 96 GLN HB3 H 2.72 0.03 2 1090 . 96 GLN HB2 H 1.95 0.03 2 1091 . 96 GLN HG3 H 2.68 0.03 2 1092 . 96 GLN HE21 H 7.89 0.03 2 1093 . 96 GLN HE22 H 6.95 0.03 2 1094 . 96 GLN C C 175.52 0.50 1 1095 . 96 GLN CA C 57.53 0.50 1 1096 . 96 GLN CB C 32.08 0.50 1 1097 . 96 GLN CG C 36.49 0.50 1 1098 . 96 GLN N N 118.91 0.25 1 1099 . 96 GLN NE2 N 111.74 0.25 1 1100 . 97 THR H H 8.67 0.03 1 1101 . 97 THR HA H 5.24 0.03 1 1102 . 97 THR HB H 4.12 0.03 1 1103 . 97 THR HG2 H 1.22 0.03 1 1104 . 97 THR C C 174.47 0.50 1 1105 . 97 THR CA C 60.65 0.50 1 1106 . 97 THR CB C 71.66 0.50 1 1107 . 97 THR CG2 C 21.80 0.50 1 1108 . 97 THR N N 113.12 0.25 1 1109 . 98 ILE H H 9.30 0.03 1 1110 . 98 ILE HA H 4.94 0.03 1 1111 . 98 ILE HB H 1.56 0.03 1 1112 . 98 ILE HG13 H 1.65 0.03 2 1113 . 98 ILE HG2 H 0.76 0.03 1 1114 . 98 ILE HD1 H 0.86 0.03 1 1115 . 98 ILE C C 174.32 0.50 1 1116 . 98 ILE CA C 60.48 0.50 1 1117 . 98 ILE CB C 41.63 0.50 1 1118 . 98 ILE CG1 C 27.90 0.50 1 1119 . 98 ILE CG2 C 18.30 0.50 1 1120 . 98 ILE CD1 C 16.48 0.50 1 1121 . 98 ILE N N 126.32 0.25 1 1122 . 99 ALA H H 9.37 0.03 1 1123 . 99 ALA HA H 5.64 0.03 1 1124 . 99 ALA HB H 1.50 0.03 1 1125 . 99 ALA C C 176.26 0.50 1 1126 . 99 ALA CA C 50.23 0.50 1 1127 . 99 ALA CB C 24.83 0.50 1 1128 . 99 ALA N N 127.69 0.25 1 1129 . 100 VAL H H 7.73 0.03 1 1130 . 100 VAL HA H 4.58 0.03 1 1131 . 100 VAL HB H 2.03 0.03 1 1132 . 100 VAL HG1 H 1.15 0.03 1 1133 . 100 VAL HG2 H 1.14 0.03 1 1134 . 100 VAL C C 176.67 0.50 1 1135 . 100 VAL CA C 61.78 0.50 1 1136 . 100 VAL CB C 32.99 0.50 1 1137 . 100 VAL CG1 C 21.87 0.50 1 1138 . 100 VAL CG2 C 24.34 0.50 1 1139 . 100 VAL N N 119.23 0.25 1 1140 . 101 ARG H H 8.71 0.03 1 1141 . 101 ARG HA H 4.20 0.03 1 1142 . 101 ARG HB3 H 2.06 0.03 2 1143 . 101 ARG HB2 H 1.92 0.03 2 1144 . 101 ARG HG3 H 1.94 0.03 2 1145 . 101 ARG HG2 H 1.73 0.03 2 1146 . 101 ARG HD3 H 3.40 0.03 2 1147 . 101 ARG HD2 H 3.36 0.03 2 1148 . 101 ARG C C 177.34 0.50 1 1149 . 101 ARG CA C 57.18 0.50 1 1150 . 101 ARG CB C 30.65 0.50 1 1151 . 101 ARG CG C 28.05 0.50 1 1152 . 101 ARG CD C 44.27 0.50 1 1153 . 101 ARG N N 128.55 0.25 1 1154 . 102 GLU H H 8.99 0.03 1 1155 . 102 GLU HA H 3.83 0.03 1 1156 . 102 GLU HB3 H 2.17 0.03 2 1157 . 102 GLU HG3 H 2.39 0.03 2 1158 . 102 GLU HG2 H 2.34 0.03 2 1159 . 102 GLU C C 179.56 0.50 1 1160 . 102 GLU CA C 61.23 0.50 1 1161 . 102 GLU CB C 29.66 0.50 1 1162 . 102 GLU CG C 36.28 0.50 1 1163 . 102 GLU N N 125.86 0.25 1 1164 . 103 LYS H H 8.49 0.03 1 1165 . 103 LYS HA H 4.30 0.03 1 1166 . 103 LYS HB3 H 2.04 0.03 2 1167 . 103 LYS HB2 H 1.86 0.03 2 1168 . 103 LYS HG3 H 1.67 0.03 2 1169 . 103 LYS HG2 H 1.60 0.03 2 1170 . 103 LYS HD3 H 1.78 0.03 2 1171 . 103 LYS HE3 H 3.09 0.03 2 1172 . 103 LYS C C 177.46 0.50 1 1173 . 103 LYS CA C 58.33 0.50 1 1174 . 103 LYS CB C 32.46 0.50 1 1175 . 103 LYS CG C 25.88 0.50 1 1176 . 103 LYS CD C 29.28 0.50 1 1177 . 103 LYS CE C 42.16 0.50 1 1178 . 103 LYS N N 115.56 0.25 1 1179 . 104 SER H H 8.20 0.03 1 1180 . 104 SER HA H 4.72 0.03 1 1181 . 104 SER HB2 H 4.02 0.03 1 1182 . 104 SER HB3 H 4.19 0.03 1 1183 . 104 SER C C 173.95 0.50 1 1184 . 104 SER CA C 59.45 0.50 1 1185 . 104 SER CB C 62.04 0.50 1 1186 . 104 SER N N 115.36 0.25 1 1187 . 105 ARG H H 7.34 0.03 1 1188 . 105 ARG HA H 3.92 0.03 1 1189 . 105 ARG HB3 H 2.02 0.03 2 1190 . 105 ARG HB2 H 1.83 0.03 2 1191 . 105 ARG HG3 H 1.72 0.03 2 1192 . 105 ARG HD3 H 3.29 0.03 2 1193 . 105 ARG HE H 7.07 0.03 1 1194 . 105 ARG C C 175.26 0.50 1 1195 . 105 ARG CA C 59.53 0.50 1 1196 . 105 ARG CB C 30.79 0.50 1 1197 . 105 ARG CG C 28.47 0.50 1 1198 . 105 ARG CD C 44.18 0.50 1 1199 . 105 ARG N N 117.70 0.25 1 1200 . 105 ARG NE N 84.09 0.25 1 1201 . 106 ASN H H 7.89 0.03 1 1202 . 106 ASN HA H 4.85 0.03 1 1203 . 106 ASN HB2 H 2.73 0.03 1 1204 . 106 ASN HB3 H 2.92 0.03 1 1205 . 106 ASN HD21 H 7.51 0.03 2 1206 . 106 ASN HD22 H 6.87 0.03 2 1207 . 106 ASN C C 175.72 0.50 1 1208 . 106 ASN CA C 52.10 0.50 1 1209 . 106 ASN CB C 39.18 0.50 1 1210 . 106 ASN CG C 177.80 0.50 1 1211 . 106 ASN N N 112.02 0.25 1 1212 . 106 ASN ND2 N 112.63 0.25 1 1213 . 107 LEU H H 7.35 0.03 1 1214 . 107 LEU HA H 4.20 0.03 1 1215 . 107 LEU HB2 H 1.72 0.03 1 1216 . 107 LEU HB3 H 1.62 0.03 1 1217 . 107 LEU HG H 1.91 0.03 1 1218 . 107 LEU HD1 H 0.69 0.03 1 1219 . 107 LEU HD2 H 0.78 0.03 1 1220 . 107 LEU C C 178.78 0.50 1 1221 . 107 LEU CA C 56.02 0.50 1 1222 . 107 LEU CB C 42.72 0.50 1 1223 . 107 LEU CG C 27.10 0.50 1 1224 . 107 LEU CD1 C 24.46 0.50 1 1225 . 107 LEU CD2 C 23.35 0.50 1 1226 . 107 LEU N N 121.13 0.25 1 1227 . 108 GLN H H 8.85 0.03 1 1228 . 108 GLN HA H 3.95 0.03 1 1229 . 108 GLN HB3 H 2.25 0.03 2 1230 . 108 GLN HB2 H 2.08 0.03 2 1231 . 108 GLN HG3 H 2.47 0.03 2 1232 . 108 GLN HE21 H 7.77 0.03 2 1233 . 108 GLN HE22 H 6.83 0.03 2 1234 . 108 GLN C C 177.86 0.50 1 1235 . 108 GLN CA C 59.81 0.50 1 1236 . 108 GLN CB C 28.09 0.50 1 1237 . 108 GLN CG C 33.38 0.50 1 1238 . 108 GLN CD C 180.06 0.50 1 1239 . 108 GLN N N 127.15 0.25 1 1240 . 108 GLN NE2 N 111.93 0.25 1 1241 . 109 VAL H H 8.10 0.03 1 1242 . 109 VAL HA H 4.00 0.03 1 1243 . 109 VAL HB H 2.09 0.03 1 1244 . 109 VAL HG1 H 1.06 0.03 2 1245 . 109 VAL C C 177.99 0.50 1 1246 . 109 VAL CA C 65.16 0.50 1 1247 . 109 VAL CB C 31.95 0.50 1 1248 . 109 VAL CG1 C 21.22 0.50 2 1249 . 109 VAL N N 113.11 0.25 1 1250 . 110 ILE H H 6.70 0.03 1 1251 . 110 ILE HA H 4.15 0.03 1 1252 . 110 ILE HB H 1.92 0.03 1 1253 . 110 ILE HG13 H 1.63 0.03 2 1254 . 110 ILE HG12 H 1.35 0.03 2 1255 . 110 ILE HG2 H 1.02 0.03 1 1256 . 110 ILE HD1 H 0.96 0.03 1 1257 . 110 ILE C C 177.34 0.50 1 1258 . 110 ILE CA C 64.04 0.50 1 1259 . 110 ILE CB C 38.53 0.50 1 1260 . 110 ILE CG1 C 28.74 0.50 1 1261 . 110 ILE CG2 C 17.83 0.50 1 1262 . 110 ILE CD1 C 13.91 0.50 1 1263 . 110 ILE N N 120.88 0.25 1 1264 . 111 LYS H H 7.80 0.03 1 1265 . 111 LYS HA H 3.92 0.03 1 1266 . 111 LYS HB3 H 1.88 0.03 2 1267 . 111 LYS HG3 H 1.59 0.03 2 1268 . 111 LYS HG2 H 1.46 0.03 2 1269 . 111 LYS HD3 H 1.73 0.03 2 1270 . 111 LYS HE3 H 3.05 0.03 2 1271 . 111 LYS C C 179.86 0.50 1 1272 . 111 LYS CA C 60.19 0.50 1 1273 . 111 LYS CB C 32.19 0.50 1 1274 . 111 LYS CG C 24.71 0.50 1 1275 . 111 LYS CD C 29.24 0.50 1 1276 . 111 LYS CE C 41.78 0.50 1 1277 . 111 LYS N N 119.26 0.25 1 1278 . 112 GLU H H 8.52 0.03 1 1279 . 112 GLU HA H 4.04 0.03 1 1280 . 112 GLU HB3 H 2.10 0.03 2 1281 . 112 GLU HB2 H 2.04 0.03 2 1282 . 112 GLU HG3 H 2.52 0.03 2 1283 . 112 GLU HG2 H 2.32 0.03 2 1284 . 112 GLU C C 179.15 0.50 1 1285 . 112 GLU CA C 58.99 0.50 1 1286 . 112 GLU CB C 29.73 0.50 1 1287 . 112 GLU CG C 36.96 0.50 1 1288 . 112 GLU N N 115.61 0.25 1 1289 . 113 ALA H H 7.37 0.03 1 1290 . 113 ALA HA H 3.96 0.03 1 1291 . 113 ALA HB H 1.35 0.03 1 1292 . 113 ALA C C 180.26 0.50 1 1293 . 113 ALA CA C 55.44 0.50 1 1294 . 113 ALA CB C 18.22 0.50 1 1295 . 113 ALA N N 123.38 0.25 1 1296 . 114 LEU H H 8.28 0.03 1 1297 . 114 LEU HA H 4.19 0.03 1 1298 . 114 LEU HB2 H 1.92 0.03 1 1299 . 114 LEU HB3 H 1.58 0.03 1 1300 . 114 LEU HG H 1.91 0.03 1 1301 . 114 LEU HD1 H 1.03 0.03 1 1302 . 114 LEU HD2 H 0.88 0.03 1 1303 . 114 LEU C C 180.34 0.50 1 1304 . 114 LEU CA C 57.50 0.50 1 1305 . 114 LEU CB C 42.65 0.50 1 1306 . 114 LEU CG C 27.21 0.50 1 1307 . 114 LEU CD1 C 26.54 0.50 1 1308 . 114 LEU CD2 C 23.94 0.50 1 1309 . 114 LEU N N 119.20 0.25 1 1310 . 115 GLU H H 7.70 0.03 1 1311 . 115 GLU HA H 4.15 0.03 1 1312 . 115 GLU HB3 H 2.13 0.03 2 1313 . 115 GLU HG3 H 2.55 0.03 2 1314 . 115 GLU HG2 H 2.39 0.03 2 1315 . 115 GLU C C 177.27 0.50 1 1316 . 115 GLU CA C 57.97 0.50 1 1317 . 115 GLU CB C 29.80 0.50 1 1318 . 115 GLU CG C 36.26 0.50 1 1319 . 115 GLU N N 117.21 0.25 1 1320 . 116 ALA H H 7.35 0.03 1 1321 . 116 ALA HA H 4.34 0.03 1 1322 . 116 ALA HB H 1.49 0.03 1 1323 . 116 ALA C C 177.47 0.50 1 1324 . 116 ALA CA C 52.62 0.50 1 1325 . 116 ALA CB C 19.44 0.50 1 1326 . 116 ALA N N 120.00 0.25 1 1327 . 117 ASN H H 7.79 0.03 1 1328 . 117 ASN HA H 4.63 0.03 1 1329 . 117 ASN HB3 H 2.87 0.03 2 1330 . 117 ASN HB2 H 2.76 0.03 2 1331 . 117 ASN HD21 H 7.61 0.03 2 1332 . 117 ASN HD22 H 6.55 0.03 2 1333 . 117 ASN C C 174.86 0.50 1 1334 . 117 ASN CA C 54.24 0.50 1 1335 . 117 ASN CB C 39.38 0.50 1 1336 . 117 ASN CG C 176.79 0.50 1 1337 . 117 ASN N N 116.92 0.25 1 1338 . 117 ASN ND2 N 113.09 0.25 1 1339 . 118 ASN H H 8.41 0.03 1 1340 . 118 ASN HA H 4.80 0.03 1 1341 . 118 ASN HB3 H 2.72 0.03 2 1342 . 118 ASN HD21 H 7.41 0.03 2 1343 . 118 ASN HD22 H 6.75 0.03 2 1344 . 118 ASN C C 174.69 0.50 1 1345 . 118 ASN CA C 53.30 0.50 1 1346 . 118 ASN CB C 40.25 0.50 1 1347 . 118 ASN CG C 176.84 0.50 1 1348 . 118 ASN N N 120.34 0.25 1 1349 . 118 ASN ND2 N 112.89 0.25 1 1350 . 119 TYR H H 7.84 0.03 1 1351 . 119 TYR HA H 4.62 0.03 1 1352 . 119 TYR HB3 H 3.04 0.03 2 1353 . 119 TYR HB2 H 2.81 0.03 2 1354 . 119 TYR HD1 H 7.04 0.03 2 1355 . 119 TYR HE1 H 6.81 0.03 2 1356 . 119 TYR C C 174.00 0.50 1 1357 . 119 TYR CA C 58.10 0.50 1 1358 . 119 TYR CB C 39.82 0.50 1 1359 . 119 TYR CD1 C 133.30 0.50 2 1360 . 119 TYR CE1 C 118.20 0.50 2 1361 . 119 TYR N N 120.35 0.25 1 1362 . 120 ILE H H 7.87 0.03 1 1363 . 120 ILE HA H 4.33 0.03 1 1364 . 120 ILE HB H 1.60 0.03 1 1365 . 120 ILE HG13 H 1.43 0.03 2 1366 . 120 ILE HG12 H 0.97 0.03 2 1367 . 120 ILE HG2 H 0.81 0.03 1 1368 . 120 ILE HD1 H 0.69 0.03 1 1369 . 120 ILE C C 173.52 0.50 1 1370 . 120 ILE CA C 58.18 0.50 1 1371 . 120 ILE CB C 40.28 0.50 1 1372 . 120 ILE CG1 C 26.87 0.50 1 1373 . 120 ILE CG2 C 17.56 0.50 1 1374 . 120 ILE CD1 C 13.88 0.50 1 1375 . 120 ILE N N 127.77 0.25 1 1376 . 121 PRO HA H 4.23 0.03 1 1377 . 121 PRO HB3 H 2.23 0.03 2 1378 . 121 PRO HB2 H 0.94 0.03 2 1379 . 121 PRO HG3 H 1.86 0.03 2 1380 . 121 PRO HG2 H 1.28 0.03 2 1381 . 121 PRO HD3 H 3.69 0.03 2 1382 . 121 PRO HD2 H 3.25 0.03 2 1383 . 121 PRO CA C 62.20 0.50 1 1384 . 121 PRO CB C 33.07 0.50 1 1385 . 121 PRO CG C 27.80 0.50 1 1386 . 121 PRO CD C 50.63 0.50 1 1387 . 122 ASP H H 8.58 0.03 1 1388 . 122 ASP HA H 4.48 0.03 1 1389 . 122 ASP HB2 H 2.68 0.03 1 1390 . 122 ASP HB3 H 2.78 0.03 1 1391 . 122 ASP C C 175.54 0.50 1 1392 . 122 ASP CA C 57.07 0.50 1 1393 . 122 ASP CB C 41.65 0.50 1 1394 . 122 ASP N N 116.00 0.25 1 1395 . 123 TYR H H 6.39 0.03 1 1396 . 123 TYR HA H 4.56 0.03 1 1397 . 123 TYR HB3 H 2.47 0.03 2 1398 . 123 TYR HD1 H 7.33 0.03 2 1399 . 123 TYR HE1 H 6.83 0.03 2 1400 . 123 TYR C C 173.29 0.50 1 1401 . 123 TYR CA C 55.67 0.50 1 1402 . 123 TYR CB C 36.46 0.50 1 1403 . 123 TYR CD1 C 134.25 0.50 2 1404 . 123 TYR CE1 C 119.62 0.50 2 1405 . 123 TYR N N 110.97 0.25 1 1406 . 124 LEU H H 7.69 0.03 1 1407 . 124 LEU HA H 5.59 0.03 1 1408 . 124 LEU HB2 H 1.52 0.03 1 1409 . 124 LEU HB3 H 1.27 0.03 1 1410 . 124 LEU HG H 1.60 0.03 1 1411 . 124 LEU HD1 H 0.69 0.03 1 1412 . 124 LEU HD2 H 1.06 0.03 1 1413 . 124 LEU C C 175.36 0.50 1 1414 . 124 LEU CA C 53.71 0.50 1 1415 . 124 LEU CB C 46.30 0.50 1 1416 . 124 LEU CG C 26.89 0.50 1 1417 . 124 LEU CD1 C 26.86 0.50 1 1418 . 124 LEU CD2 C 23.45 0.50 1 1419 . 124 LEU N N 121.64 0.25 1 1420 . 125 SER H H 8.53 0.03 1 1421 . 125 SER HA H 4.85 0.03 1 1422 . 125 SER HB3 H 3.84 0.03 2 1423 . 125 SER HB2 H 3.77 0.03 2 1424 . 125 SER C C 173.74 0.50 1 1425 . 125 SER CA C 56.54 0.50 1 1426 . 125 SER CB C 65.29 0.50 1 1427 . 125 SER N N 113.98 0.25 1 1428 . 126 PHE H H 8.98 0.03 1 1429 . 126 PHE HA H 5.29 0.03 1 1430 . 126 PHE HB3 H 3.00 0.03 2 1431 . 126 PHE HB2 H 2.88 0.03 2 1432 . 126 PHE HD1 H 7.07 0.03 2 1433 . 126 PHE C C 173.03 0.50 1 1434 . 126 PHE CA C 57.20 0.50 1 1435 . 126 PHE CB C 43.41 0.50 1 1436 . 126 PHE CD1 C 131.97 0.50 2 1437 . 126 PHE N N 124.12 0.25 1 1438 . 127 ASP H H 8.13 0.03 1 1439 . 127 ASP HA H 5.09 0.03 1 1440 . 127 ASP HB3 H 2.89 0.03 2 1441 . 127 ASP HB2 H 2.51 0.03 2 1442 . 127 ASP C C 174.83 0.50 1 1443 . 127 ASP CA C 49.66 0.50 1 1444 . 127 ASP CB C 42.61 0.50 1 1445 . 127 ASP N N 127.43 0.25 1 1446 . 128 PRO HA H 3.92 0.03 1 1447 . 128 PRO HB3 H 2.44 0.03 2 1448 . 128 PRO HB2 H 2.09 0.03 2 1449 . 128 PRO HG3 H 2.15 0.03 2 1450 . 128 PRO HG2 H 2.11 0.03 2 1451 . 128 PRO HD3 H 3.98 0.03 2 1452 . 128 PRO HD2 H 3.74 0.03 2 1453 . 128 PRO CA C 63.96 0.50 1 1454 . 128 PRO CB C 32.37 0.50 1 1455 . 128 PRO CG C 26.87 0.50 1 1456 . 128 PRO CD C 51.31 0.50 1 1457 . 129 GLU H H 7.92 0.03 1 1458 . 129 GLU HA H 4.15 0.03 1 1459 . 129 GLU HB3 H 2.12 0.03 2 1460 . 129 GLU HG3 H 2.34 0.03 2 1461 . 129 GLU HG2 H 2.26 0.03 2 1462 . 129 GLU C C 178.42 0.50 1 1463 . 129 GLU CA C 58.74 0.50 1 1464 . 129 GLU CB C 29.53 0.50 1 1465 . 129 GLU CG C 36.56 0.50 1 1466 . 129 GLU N N 117.79 0.25 1 1467 . 130 LYS H H 7.12 0.03 1 1468 . 130 LYS HA H 4.16 0.03 1 1469 . 130 LYS HB2 H 1.38 0.03 1 1470 . 130 LYS HB3 H 1.85 0.03 1 1471 . 130 LYS HG3 H 1.45 0.03 2 1472 . 130 LYS HG2 H 1.31 0.03 2 1473 . 130 LYS HD3 H 1.61 0.03 2 1474 . 130 LYS HE3 H 2.95 0.03 2 1475 . 130 LYS C C 175.52 0.50 1 1476 . 130 LYS CA C 56.29 0.50 1 1477 . 130 LYS CB C 34.13 0.50 1 1478 . 130 LYS CG C 25.80 0.50 1 1479 . 130 LYS CD C 29.28 0.50 1 1480 . 130 LYS CE C 42.05 0.50 1 1481 . 130 LYS N N 116.19 0.25 1 1482 . 131 MET H H 7.91 0.03 1 1483 . 131 MET HA H 3.63 0.03 1 1484 . 131 MET HB3 H 2.34 0.03 2 1485 . 131 MET HB2 H 2.15 0.03 2 1486 . 131 MET HG3 H 2.52 0.03 2 1487 . 131 MET HE H 2.20 0.03 1 1488 . 131 MET C C 173.03 0.50 1 1489 . 131 MET CA C 56.89 0.50 1 1490 . 131 MET CB C 29.97 0.50 1 1491 . 131 MET CG C 33.90 0.50 1 1492 . 131 MET CE C 18.30 0.50 1 1493 . 131 MET N N 115.31 0.25 1 1494 . 132 GLU H H 6.91 0.03 1 1495 . 132 GLU HA H 5.47 0.03 1 1496 . 132 GLU HB3 H 1.83 0.03 2 1497 . 132 GLU HG3 H 2.20 0.03 2 1498 . 132 GLU HG2 H 2.13 0.03 2 1499 . 132 GLU C C 175.26 0.50 1 1500 . 132 GLU CA C 54.15 0.50 1 1501 . 132 GLU CB C 35.03 0.50 1 1502 . 132 GLU CG C 36.44 0.50 1 1503 . 132 GLU N N 113.93 0.25 1 1504 . 133 GLY H H 10.14 0.03 1 1505 . 133 GLY HA3 H 5.60 0.03 2 1506 . 133 GLY HA2 H 3.99 0.03 2 1507 . 133 GLY C C 171.86 0.50 1 1508 . 133 GLY CA C 45.36 0.50 1 1509 . 133 GLY N N 112.91 0.25 1 1510 . 134 THR H H 8.89 0.03 1 1511 . 134 THR HA H 5.13 0.03 1 1512 . 134 THR HB H 3.87 0.03 1 1513 . 134 THR HG2 H 1.03 0.03 1 1514 . 134 THR C C 173.04 0.50 1 1515 . 134 THR CA C 61.85 0.50 1 1516 . 134 THR CB C 71.55 0.50 1 1517 . 134 THR CG2 C 21.06 0.50 1 1518 . 134 THR N N 116.92 0.25 1 1519 . 135 TYR H H 8.21 0.03 1 1520 . 135 TYR HA H 5.60 0.03 1 1521 . 135 TYR HB3 H 3.59 0.03 2 1522 . 135 TYR HB2 H 2.71 0.03 2 1523 . 135 TYR HD1 H 7.08 0.03 2 1524 . 135 TYR HE1 H 6.86 0.03 2 1525 . 135 TYR C C 175.20 0.50 1 1526 . 135 TYR CA C 53.29 0.50 1 1527 . 135 TYR CB C 37.13 0.50 1 1528 . 135 TYR CD1 C 130.39 0.50 2 1529 . 135 TYR CE1 C 118.78 0.50 2 1530 . 135 TYR N N 128.28 0.25 1 1531 . 136 THR H H 8.99 0.03 1 1532 . 136 THR HA H 4.07 0.03 1 1533 . 136 THR HB H 4.18 0.03 1 1534 . 136 THR HG2 H 1.22 0.03 1 1535 . 136 THR C C 174.96 0.50 1 1536 . 136 THR CA C 65.29 0.50 1 1537 . 136 THR CB C 68.94 0.50 1 1538 . 136 THR CG2 C 22.72 0.50 1 1539 . 136 THR N N 121.86 0.25 1 1540 . 137 ARG H H 7.68 0.03 1 1541 . 137 ARG HA H 4.29 0.03 1 1542 . 137 ARG HB3 H 1.55 0.03 2 1543 . 137 ARG HG3 H 1.45 0.03 2 1544 . 137 ARG HG2 H 1.31 0.03 2 1545 . 137 ARG C C 171.85 0.50 1 1546 . 137 ARG CA C 54.21 0.50 1 1547 . 137 ARG CB C 30.44 0.50 1 1548 . 137 ARG CG C 25.79 0.50 1 1549 . 137 ARG N N 114.55 0.25 1 1550 . 138 LEU H H 7.90 0.03 1 1551 . 138 LEU HA H 4.42 0.03 1 1552 . 138 LEU HB3 H 1.55 0.03 2 1553 . 138 LEU HB2 H 1.24 0.03 2 1554 . 138 LEU HG H 1.69 0.03 1 1555 . 138 LEU HD1 H 0.92 0.03 1 1556 . 138 LEU HD2 H 0.73 0.03 1 1557 . 138 LEU C C 176.41 0.50 1 1558 . 138 LEU CA C 53.14 0.50 1 1559 . 138 LEU CB C 40.16 0.50 1 1560 . 138 LEU CG C 26.73 0.50 1 1561 . 138 LEU CD1 C 25.51 0.50 1 1562 . 138 LEU CD2 C 21.99 0.50 1 1563 . 138 LEU N N 114.26 0.25 1 1564 . 139 PRO HA H 4.15 0.03 1 1565 . 139 PRO HB3 H 1.41 0.03 2 1566 . 139 PRO HG3 H 1.55 0.03 2 1567 . 139 PRO HD3 H 4.04 0.03 2 1568 . 139 PRO HD2 H 3.33 0.03 2 1569 . 139 PRO CA C 61.70 0.50 1 1570 . 139 PRO CB C 32.30 0.50 1 1571 . 139 PRO CG C 27.16 0.50 1 1572 . 139 PRO CD C 50.71 0.50 1 1573 . 140 GLU H H 9.02 0.03 1 1574 . 140 GLU HA H 4.54 0.03 1 1575 . 140 GLU HB2 H 1.89 0.03 1 1576 . 140 GLU HB3 H 2.28 0.03 1 1577 . 140 GLU HG3 H 2.42 0.03 2 1578 . 140 GLU HG2 H 2.37 0.03 2 1579 . 140 GLU C C 179.15 0.50 1 1580 . 140 GLU CA C 54.61 0.50 1 1581 . 140 GLU CB C 31.21 0.50 1 1582 . 140 GLU CG C 36.18 0.50 1 1583 . 140 GLU N N 118.83 0.25 1 1584 . 141 ARG H H 9.14 0.03 1 1585 . 141 ARG HA H 4.03 0.03 1 1586 . 141 ARG HB3 H 1.97 0.03 2 1587 . 141 ARG HD3 H 3.36 0.03 2 1588 . 141 ARG HD2 H 2.97 0.03 2 1589 . 141 ARG HE H 8.57 0.03 1 1590 . 141 ARG C C 179.48 0.50 1 1591 . 141 ARG CA C 58.99 0.50 1 1592 . 141 ARG CB C 28.20 0.50 1 1593 . 141 ARG CD C 42.73 0.50 1 1594 . 141 ARG N N 122.53 0.25 1 1595 . 141 ARG NE N 85.82 0.25 1 1596 . 142 SER H H 8.48 0.03 1 1597 . 142 SER HA H 4.42 0.03 1 1598 . 142 SER HB2 H 4.11 0.03 1 1599 . 142 SER HB3 H 3.98 0.03 1 1600 . 142 SER C C 175.42 0.50 1 1601 . 142 SER CA C 60.40 0.50 1 1602 . 142 SER CB C 62.37 0.50 1 1603 . 142 SER N N 112.71 0.25 1 1604 . 143 GLU H H 7.97 0.03 1 1605 . 143 GLU HA H 4.56 0.03 1 1606 . 143 GLU HB3 H 2.60 0.03 2 1607 . 143 GLU HG3 H 2.49 0.03 2 1608 . 143 GLU HG2 H 2.42 0.03 2 1609 . 143 GLU C C 175.93 0.50 1 1610 . 143 GLU CA C 56.45 0.50 1 1611 . 143 GLU CB C 31.80 0.50 1 1612 . 143 GLU CG C 38.37 0.50 1 1613 . 143 GLU N N 120.03 0.25 1 1614 . 144 LEU H H 7.65 0.03 1 1615 . 144 LEU HA H 4.84 0.03 1 1616 . 144 LEU HB3 H 1.67 0.03 2 1617 . 144 LEU HG H 1.92 0.03 1 1618 . 144 LEU HD1 H 0.79 0.03 1 1619 . 144 LEU HD2 H 0.85 0.03 1 1620 . 144 LEU C C 174.80 0.50 1 1621 . 144 LEU CA C 53.14 0.50 1 1622 . 144 LEU CB C 41.10 0.50 1 1623 . 144 LEU CG C 26.94 0.50 1 1624 . 144 LEU CD1 C 26.15 0.50 1 1625 . 144 LEU CD2 C 22.46 0.50 1 1626 . 144 LEU N N 121.14 0.25 1 1627 . 145 PRO HA H 4.35 0.03 1 1628 . 145 PRO HB3 H 2.50 0.03 2 1629 . 145 PRO HB2 H 1.82 0.03 2 1630 . 145 PRO HG3 H 2.24 0.03 2 1631 . 145 PRO HD3 H 3.86 0.03 2 1632 . 145 PRO HD2 H 3.74 0.03 2 1633 . 145 PRO CA C 65.45 0.50 1 1634 . 145 PRO CB C 32.22 0.50 1 1635 . 145 PRO CG C 28.27 0.50 1 1636 . 145 PRO CD C 50.93 0.50 1 1637 . 146 ALA H H 8.74 0.03 1 1638 . 146 ALA HA H 4.34 0.03 1 1639 . 146 ALA HB H 1.56 0.03 1 1640 . 146 ALA C C 179.28 0.50 1 1641 . 146 ALA CA C 54.03 0.50 1 1642 . 146 ALA CB C 19.41 0.50 1 1643 . 146 ALA N N 129.38 0.25 1 1644 . 147 GLU H H 9.28 0.03 1 1645 . 147 GLU HA H 4.31 0.03 1 1646 . 147 GLU HB3 H 2.15 0.03 2 1647 . 147 GLU HG3 H 2.32 0.03 2 1648 . 147 GLU HG2 H 2.23 0.03 2 1649 . 147 GLU C C 175.12 0.50 1 1650 . 147 GLU CA C 57.40 0.50 1 1651 . 147 GLU CB C 28.81 0.50 1 1652 . 147 GLU CG C 36.40 0.50 1 1653 . 147 GLU N N 116.13 0.25 1 1654 . 148 ILE H H 6.77 0.03 1 1655 . 148 ILE HA H 4.52 0.03 1 1656 . 148 ILE HB H 1.96 0.03 1 1657 . 148 ILE HG13 H 1.54 0.03 2 1658 . 148 ILE HG2 H 1.06 0.03 1 1659 . 148 ILE HD1 H 0.86 0.03 1 1660 . 148 ILE C C 174.31 0.50 1 1661 . 148 ILE CA C 57.58 0.50 1 1662 . 148 ILE CB C 38.84 0.50 1 1663 . 148 ILE CG1 C 26.90 0.50 1 1664 . 148 ILE CG2 C 17.60 0.50 1 1665 . 148 ILE CD1 C 10.37 0.50 1 1666 . 148 ILE N N 119.30 0.25 1 1667 . 149 ASN H H 9.90 0.03 1 1668 . 149 ASN HA H 4.99 0.03 1 1669 . 149 ASN HB2 H 2.74 0.03 1 1670 . 149 ASN HB3 H 3.06 0.03 1 1671 . 149 ASN HD21 H 7.68 0.03 2 1672 . 149 ASN HD22 H 6.97 0.03 2 1673 . 149 ASN C C 175.77 0.50 1 1674 . 149 ASN CA C 50.94 0.50 1 1675 . 149 ASN CB C 37.34 0.50 1 1676 . 149 ASN N N 126.38 0.25 1 1677 . 149 ASN ND2 N 110.09 0.25 1 1678 . 150 GLU H H 10.71 0.03 1 1679 . 150 GLU HA H 4.12 0.03 1 1680 . 150 GLU HB3 H 2.53 0.03 2 1681 . 150 GLU HB2 H 1.93 0.03 2 1682 . 150 GLU HG3 H 2.48 0.03 2 1683 . 150 GLU HG2 H 2.40 0.03 2 1684 . 150 GLU C C 177.63 0.50 1 1685 . 150 GLU CA C 59.47 0.50 1 1686 . 150 GLU CB C 27.52 0.50 1 1687 . 150 GLU CG C 34.71 0.50 1 1688 . 150 GLU N N 124.16 0.25 1 1689 . 151 ALA H H 8.28 0.03 1 1690 . 151 ALA HA H 4.31 0.03 1 1691 . 151 ALA HB H 1.60 0.03 1 1692 . 151 ALA C C 180.97 0.50 1 1693 . 151 ALA CA C 55.41 0.50 1 1694 . 151 ALA CB C 18.31 0.50 1 1695 . 151 ALA N N 125.19 0.25 1 1696 . 152 LEU H H 7.54 0.03 1 1697 . 152 LEU HA H 4.19 0.03 1 1698 . 152 LEU HB2 H 2.01 0.03 1 1699 . 152 LEU HB3 H 1.48 0.03 1 1700 . 152 LEU HG H 1.78 0.03 1 1701 . 152 LEU HD1 H 0.99 0.03 1 1702 . 152 LEU HD2 H 0.95 0.03 1 1703 . 152 LEU C C 178.66 0.50 1 1704 . 152 LEU CA C 57.45 0.50 1 1705 . 152 LEU CB C 42.56 0.50 1 1706 . 152 LEU CG C 27.04 0.50 1 1707 . 152 LEU CD1 C 26.02 0.50 1 1708 . 152 LEU CD2 C 23.29 0.50 1 1709 . 152 LEU N N 115.80 0.25 1 1710 . 153 ILE H H 7.16 0.03 1 1711 . 153 ILE HA H 3.51 0.03 1 1712 . 153 ILE HB H 2.18 0.03 1 1713 . 153 ILE HG13 H 1.75 0.03 2 1714 . 153 ILE HG2 H 1.01 0.03 1 1715 . 153 ILE HD1 H 1.08 0.03 1 1716 . 153 ILE C C 176.96 0.50 1 1717 . 153 ILE CA C 64.47 0.50 1 1718 . 153 ILE CB C 37.86 0.50 1 1719 . 153 ILE CG1 C 29.60 0.50 1 1720 . 153 ILE CG2 C 18.27 0.50 1 1721 . 153 ILE CD1 C 16.09 0.50 1 1722 . 153 ILE N N 118.19 0.25 1 1723 . 154 VAL H H 7.71 0.03 1 1724 . 154 VAL HA H 3.73 0.03 1 1725 . 154 VAL HB H 2.33 0.03 1 1726 . 154 VAL HG1 H 1.05 0.03 1 1727 . 154 VAL HG2 H 1.05 0.03 1 1728 . 154 VAL C C 179.28 0.50 1 1729 . 154 VAL CA C 66.34 0.50 1 1730 . 154 VAL CB C 31.56 0.50 1 1731 . 154 VAL CG1 C 21.50 0.50 1 1732 . 154 VAL CG2 C 22.24 0.50 1 1733 . 154 VAL N N 118.42 0.25 1 1734 . 155 GLU H H 7.86 0.03 1 1735 . 155 GLU HA H 4.02 0.03 1 1736 . 155 GLU HB3 H 2.11 0.03 2 1737 . 155 GLU HG3 H 2.53 0.03 2 1738 . 155 GLU HG2 H 2.39 0.03 2 1739 . 155 GLU C C 178.89 0.50 1 1740 . 155 GLU CA C 59.35 0.50 1 1741 . 155 GLU CB C 29.56 0.50 1 1742 . 155 GLU CG C 35.93 0.50 1 1743 . 155 GLU N N 118.39 0.25 1 1744 . 156 PHE H H 7.87 0.03 1 1745 . 156 PHE HA H 3.98 0.03 1 1746 . 156 PHE HB2 H 3.08 0.03 1 1747 . 156 PHE HB3 H 2.89 0.03 1 1748 . 156 PHE HD1 H 6.33 0.03 2 1749 . 156 PHE HE1 H 7.02 0.03 2 1750 . 156 PHE HZ H 7.25 0.03 1 1751 . 156 PHE C C 177.27 0.50 1 1752 . 156 PHE CA C 61.98 0.50 1 1753 . 156 PHE CB C 39.10 0.50 1 1754 . 156 PHE CD1 C 131.03 0.50 2 1755 . 156 PHE CE1 C 131.61 0.50 2 1756 . 156 PHE CZ C 129.94 0.50 1 1757 . 156 PHE N N 120.50 0.25 1 1758 . 157 TYR H H 7.36 0.03 1 1759 . 157 TYR HA H 4.45 0.03 1 1760 . 157 TYR HB2 H 2.02 0.03 1 1761 . 157 TYR HB3 H 2.97 0.03 1 1762 . 157 TYR HD1 H 6.37 0.03 2 1763 . 157 TYR HE1 H 6.58 0.03 2 1764 . 157 TYR C C 176.57 0.50 1 1765 . 157 TYR CA C 58.67 0.50 1 1766 . 157 TYR CB C 39.10 0.50 1 1767 . 157 TYR CD1 C 132.54 0.50 2 1768 . 157 TYR CE1 C 116.82 0.50 2 1769 . 157 TYR N N 113.96 0.25 1 1770 . 158 SER H H 7.77 0.03 1 1771 . 158 SER HA H 4.65 0.03 1 1772 . 158 SER HB3 H 4.10 0.03 2 1773 . 158 SER HB2 H 4.04 0.03 2 1774 . 158 SER C C 173.40 0.50 1 1775 . 158 SER CA C 59.25 0.50 1 1776 . 158 SER CB C 63.85 0.50 1 1777 . 158 SER N N 115.95 0.25 1 1778 . 159 ARG H H 7.36 0.03 1 1779 . 159 ARG HA H 4.16 0.03 1 1780 . 159 ARG HB2 H 1.71 0.03 1 1781 . 159 ARG HB3 H 1.85 0.03 1 1782 . 159 ARG HG3 H 1.66 0.03 2 1783 . 159 ARG HD3 H 3.16 0.03 2 1784 . 159 ARG C C 181.12 0.50 1 1785 . 159 ARG CA C 58.10 0.50 1 1786 . 159 ARG CB C 31.55 0.50 1 1787 . 159 ARG CG C 27.43 0.50 1 1788 . 159 ARG CD C 43.64 0.50 1 1789 . 159 ARG N N 126.59 0.25 1 stop_ save_ ######################## # Coupling constants # ######################## save_JHNHA _Saveframe_category coupling_constants _Details . loop_ _Sample_label $15N_sample stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H . _Mol_system_component_name S4D41 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 LEU H 3 LEU HA 5.784 . . 0.041 2 3JHNHA 4 SER H 4 SER HA 5.924 . . 0.062 3 3JHNHA 5 GLU H 5 GLU HA 4.496 . . 0.114 4 3JHNHA 6 TYR H 6 TYR HA 4.102 . . 0.165 5 3JHNHA 8 LEU H 8 LEU HA 4.516 . . 0.165 6 3JHNHA 10 LEU H 10 LEU HA 3.163 . . 0.334 7 3JHNHA 11 GLN H 11 GLN HA 3.828 . . 0.242 8 3JHNHA 12 GLU H 12 GLU HA 4.517 . . 0.296 9 3JHNHA 13 LYS H 13 LYS HA 2.971 . . 0.339 10 3JHNHA 14 GLN H 14 GLN HA 4.636 . . 0.333 11 3JHNHA 16 LEU H 16 LEU HA 3.367 . . 0.275 12 3JHNHA 17 ARG H 17 ARG HA 3.135 . . 0.254 13 3JHNHA 19 MET H 19 MET HA 3.272 . . 0.288 14 3JHNHA 20 TYR H 20 TYR HA 6.659 . . 0.360 15 3JHNHA 22 VAL H 22 VAL HA 8.372 . . 0.098 16 3JHNHA 23 ASN H 23 ASN HA 5.524 . . 0.143 17 3JHNHA 26 GLN H 26 GLN HA 4.902 . . 0.192 18 3JHNHA 27 PHE H 27 PHE HA 3.783 . . 0.393 19 3JHNHA 28 ARG H 28 ARG HA 3.087 . . 0.190 20 3JHNHA 31 PHE H 31 PHE HA 3.250 . . 0.484 21 3JHNHA 32 GLU H 32 GLU HA 4.592 . . 0.249 22 3JHNHA 33 GLU H 33 GLU HA 3.817 . . 0.168 23 3JHNHA 34 ALA H 34 ALA HA 3.374 . . 0.173 24 3JHNHA 36 LYS H 36 LYS HA 7.670 . . 0.099 25 3JHNHA 37 MET H 37 MET HA 6.553 . . 0.117 26 3JHNHA 40 LYS H 40 LYS HA 6.296 . . 0.114 27 3JHNHA 43 GLU H 43 GLU HA 4.965 . . 0.180 28 3JHNHA 44 ASN H 44 ASN HA 3.122 . . 0.321 29 3JHNHA 45 PHE H 45 PHE HA 3.372 . . 0.418 30 3JHNHA 46 MET H 46 MET HA 4.721 . . 0.367 31 3JHNHA 48 LEU H 48 LEU HA 4.538 . . 0.438 32 3JHNHA 51 SER H 51 SER HA 5.428 . . 0.303 33 3JHNHA 52 ARG H 52 ARG HA 3.245 . . 0.470 34 3JHNHA 54 ASP H 54 ASP HA 3.887 . . 0.264 35 3JHNHA 55 ASN H 55 ASN HA 2.896 . . 0.293 36 3JHNHA 56 LEU H 56 LEU HA 3.372 . . 0.360 37 3JHNHA 57 VAL H 57 VAL HA 4.408 . . 0.349 38 3JHNHA 58 TYR H 58 TYR HA 5.069 . . 0.339 39 3JHNHA 59 ARG H 59 ARG HA 3.463 . . 0.457 40 3JHNHA 60 LEU H 60 LEU HA 2.660 . . 0.234 41 3JHNHA 62 LEU H 62 LEU HA 3.819 . . 0.197 42 3JHNHA 63 ALA H 63 ALA HA 5.843 . . 0.101 43 3JHNHA 64 ARG H 64 ARG HA 5.092 . . 0.220 44 3JHNHA 65 THR H 65 THR HA 7.616 . . 0.087 45 3JHNHA 67 ARG H 67 ARG HA 3.260 . . 0.303 46 3JHNHA 68 GLN H 68 GLN HA 4.767 . . 0.240 47 3JHNHA 69 ALA H 69 ALA HA 3.287 . . 0.243 48 3JHNHA 71 GLN H 71 GLN HA 4.122 . . 0.173 49 3JHNHA 73 VAL H 73 VAL HA 3.749 . . 0.275 50 3JHNHA 74 THR H 74 THR HA 3.279 . . 0.354 51 3JHNHA 75 HIS H 75 HIS HA 7.724 . . 0.107 52 3JHNHA 77 HIS H 77 HIS HA 7.038 . . 0.173 53 3JHNHA 78 ILE H 78 ILE HA 7.294 . . 0.304 54 3JHNHA 79 LEU H 79 LEU HA 8.287 . . 0.231 55 3JHNHA 81 ASP H 81 ASP HA 6.052 . . 0.341 56 3JHNHA 83 SER H 83 SER HA 8.747 . . 0.050 57 3JHNHA 84 ARG H 84 ARG HA 3.471 . . 0.166 58 3JHNHA 85 VAL H 85 VAL HA 8.625 . . 0.145 59 3JHNHA 86 ASN H 86 ASN HA 7.991 . . 0.104 60 3JHNHA 87 ILE H 87 ILE HA 7.834 . . 0.164 61 3JHNHA 89 SER H 89 SER HA 6.928 . . 0.139 62 3JHNHA 90 TYR H 90 TYR HA 3.145 . . 0.395 63 3JHNHA 91 ARG H 91 ARG HA 5.570 . . 0.154 64 3JHNHA 92 VAL H 92 VAL HA 6.991 . . 0.246 65 3JHNHA 93 LYS H 93 LYS HA 7.639 . . 0.227 66 3JHNHA 96 GLN H 96 GLN HA 6.223 . . 0.187 67 3JHNHA 97 THR H 97 THR HA 7.787 . . 0.161 68 3JHNHA 98 ILE H 98 ILE HA 8.186 . . 0.165 69 3JHNHA 99 ALA H 99 ALA HA 7.871 . . 0.132 70 3JHNHA 100 VAL H 100 VAL HA 7.418 . . 0.146 71 3JHNHA 104 SER H 104 SER HA 8.408 . . 0.109 72 3JHNHA 106 ASN H 106 ASN HA 8.697 . . 0.055 73 3JHNHA 107 LEU H 107 LEU HA 4.064 . . 0.203 74 3JHNHA 109 VAL H 109 VAL HA 2.832 . . 0.218 75 3JHNHA 110 ILE H 110 ILE HA 7.021 . . 0.179 76 3JHNHA 111 LYS H 111 LYS HA 3.436 . . 0.289 77 3JHNHA 112 GLU H 112 GLU HA 4.099 . . 0.173 78 3JHNHA 113 ALA H 113 ALA HA 5.234 . . 0.116 79 3JHNHA 114 LEU H 114 LEU HA 3.441 . . 0.239 80 3JHNHA 115 GLU H 115 GLU HA 5.099 . . 0.086 81 3JHNHA 116 ALA H 116 ALA HA 6.623 . . 0.072 82 3JHNHA 117 ASN H 117 ASN HA 5.988 . . 0.063 83 3JHNHA 118 ASN H 118 ASN HA 8.041 . . 0.059 84 3JHNHA 119 TYR H 119 TYR HA 6.390 . . 0.073 85 3JHNHA 120 ILE H 120 ILE HA 7.437 . . 0.076 86 3JHNHA 122 ASP H 122 ASP HA 2.875 . . 0.316 87 3JHNHA 123 TYR H 123 TYR HA 8.457 . . 0.203 88 3JHNHA 125 SER H 125 SER HA 9.011 . . 0.115 89 3JHNHA 126 PHE H 126 PHE HA 6.864 . . 0.089 90 3JHNHA 127 ASP H 127 ASP HA 8.548 . . 0.140 91 3JHNHA 129 GLU H 129 GLU HA 7.220 . . 0.084 92 3JHNHA 130 LYS H 130 LYS HA 7.647 . . 0.114 93 3JHNHA 131 MET H 131 MET HA 6.504 . . 0.186 94 3JHNHA 132 GLU H 132 GLU HA 7.773 . . 0.116 95 3JHNHA 134 THR H 134 THR HA 8.121 . . 0.098 96 3JHNHA 135 TYR H 135 TYR HA 6.735 . . 0.288 97 3JHNHA 136 THR H 136 THR HA 6.767 . . 0.187 98 3JHNHA 137 ARG H 137 ARG HA 5.159 . . 0.166 99 3JHNHA 138 LEU H 138 LEU HA 5.360 . . 0.361 100 3JHNHA 140 GLU H 140 GLU HA 8.926 . . 0.180 101 3JHNHA 142 SER H 142 SER HA 4.209 . . 0.284 102 3JHNHA 146 ALA H 146 ALA HA 5.116 . . 0.261 103 3JHNHA 147 GLU H 147 GLU HA 5.313 . . 0.232 104 3JHNHA 148 ILE H 148 ILE HA 7.506 . . 0.362 105 3JHNHA 149 ASN H 149 ASN HA 9.103 . . 0.880 106 3JHNHA 151 ALA H 151 ALA HA 4.118 . . 0.177 107 3JHNHA 152 LEU H 152 LEU HA 4.661 . . 0.248 108 3JHNHA 153 ILE H 153 ILE HA 5.347 . . 0.441 109 3JHNHA 154 VAL H 154 VAL HA 3.837 . . 0.427 110 3JHNHA 155 GLU H 155 GLU HA 3.446 . . 0.249 111 3JHNHA 156 PHE H 156 PHE HA 2.665 . . 0.383 112 3JHNHA 157 TYR H 157 TYR HA 6.275 . . 0.327 113 3JHNHA 159 ARG H 159 ARG HA 7.178 . . 0.035 stop_ save_