data_4184 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and Asn-Pro-Phe Binding Pocket of the Eps15 Homology Domain ; _BMRB_accession_number 4184 _BMRB_flat_file_name bmr4184.str _Entry_type original _Submission_date 1998-08-13 _Accession_date 1999-10-14 _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 'De Beer' Tonny . . 2 Carter Royston E. . 3 Lobel-Rice Katherine E. . 4 Sorkin Alexander . . 5 Overduin Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 577 "13C chemical shifts" 430 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-01-11 original author . stop_ _Original_release_date 2000-01-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and Asn-Pro-Phe Binding Pocket of the Eps15 Homology Domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98387926 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'De Beer' Tonny . . 2 Carter Royston E. . 3 Lobel-Rice Katherine E. . 4 Sorkin Alexander . . 5 Overduin Michael . . stop_ _Journal_abbreviation Science _Journal_name_full Science _Journal_volume 281 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1357 _Page_last 1360 _Year 1998 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation_title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8589602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wishart 'D S' S. . 2 Bigam 'C G' G. . 3 Yao J . . 4 Abildgaard F . . 5 Dyson 'H J' J. . 6 Oldfield E . . 7 Markley 'J L' L. . 8 Sykes 'B D' D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _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 135 _Page_last 140 _Year 1995 _Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; save_ ################################## # Molecular system description # ################################## save_system_EH2 _Saveframe_category molecular_system _Mol_system_name 'eps15 homology domain' _Abbreviation_common 'EH domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label EH2 $EH2 entity_CA $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'fully reduced' loop_ _Biological_function 'epidermal growth factor receptor pathway substrate clone 15' 'eps15 plays a critical role in endocytosis' 'protein interaction domain' 'second EH domain of eps15' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_EH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'eps15 homology domain' _Abbreviation_common 'EH domain' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; PWAVKPEDKAKYDAIFDSLS PVNGFLSGDKVKPVLLNSKL PVDILGRVWELSDIDHDGML DRDEFAVAMFLVYCALEKEP VPMSLPPALVPPSKR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 121 PRO 2 122 TRP 3 123 ALA 4 124 VAL 5 125 LYS 6 126 PRO 7 127 GLU 8 128 ASP 9 129 LYS 10 130 ALA 11 131 LYS 12 132 TYR 13 133 ASP 14 134 ALA 15 135 ILE 16 136 PHE 17 137 ASP 18 138 SER 19 139 LEU 20 140 SER 21 141 PRO 22 142 VAL 23 143 ASN 24 144 GLY 25 145 PHE 26 146 LEU 27 147 SER 28 148 GLY 29 149 ASP 30 150 LYS 31 151 VAL 32 152 LYS 33 153 PRO 34 154 VAL 35 155 LEU 36 156 LEU 37 157 ASN 38 158 SER 39 159 LYS 40 160 LEU 41 161 PRO 42 162 VAL 43 163 ASP 44 164 ILE 45 165 LEU 46 166 GLY 47 167 ARG 48 168 VAL 49 169 TRP 50 170 GLU 51 171 LEU 52 172 SER 53 173 ASP 54 174 ILE 55 175 ASP 56 176 HIS 57 177 ASP 58 178 GLY 59 179 MET 60 180 LEU 61 181 ASP 62 182 ARG 63 183 ASP 64 184 GLU 65 185 PHE 66 186 ALA 67 187 VAL 68 188 ALA 69 189 MET 70 190 PHE 71 191 LEU 72 192 VAL 73 193 TYR 74 194 CYS 75 195 ALA 76 196 LEU 77 197 GLU 78 198 LYS 79 199 GLU 80 200 PRO 81 201 VAL 82 202 PRO 83 203 MET 84 204 SER 85 205 LEU 86 206 PRO 87 207 PRO 88 208 ALA 89 209 LEU 90 210 VAL 91 211 PRO 92 212 PRO 93 213 SER 94 214 LYS 95 215 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15554 EH2 100.00 100 100.00 100.00 2.68e-59 PDB 1EH2 "Structure Of The Second Eps15 Homology Domain Of Human Eps15, Nmr, 20 Structures" 100.00 106 100.00 100.00 2.82e-59 PDB 1F8H "Structure Of The Second Eps15 Homology Domain Of Human Eps15 In Complex With Ptgssstnpfr" 100.00 95 100.00 100.00 1.78e-59 PDB 1FF1 "Structure Of The Second Eps15 Homology Domain Of Human Eps15 In Complex With Ptgssstnpfl" 98.95 95 100.00 100.00 1.91e-58 PDB 2JXC "Structure Of The Eps15-eh2 Stonin2 Complex" 100.00 100 100.00 100.00 2.68e-59 GB ELK26712 "Epidermal growth factor receptor substrate 15 [Myotis davidii]" 100.00 699 98.95 98.95 5.71e-54 REF XP_004025845 "PREDICTED: epidermal growth factor receptor substrate 15-like [Gorilla gorilla gorilla]" 50.53 150 100.00 100.00 3.83e-23 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EH2 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $EH2 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details ; homonuclear EH2 and U-98% 15N-labelled EH2 samples were measured under similar conditions. DTT is essential for prevention of Cys oxidation ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $EH2 . mM 1.0 4.0 '[U-13C; U-98% 15N]' Tris 20 mM . . . KCl 100 mM . . . CaCl2 2 mM . . . DTT 2 mM . . . NaN3 10 uM . . . APMSF . n/a . . . H2O 1 mM . . . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details ; homonuclear EH2 and U-98% 15N-labelled EH2 samples were measured under similar conditions. DTT is essential for prevention of Cys oxidation ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $EH2 . mM 1.0 4.0 '[U-13C; U-98% 15N]' Tris 20 mM . . . KCl 100 mM . . . CaCl2 2 mM . . . DTT 2 mM . . . NaN3 10 uM . . . APMSF . n/a . . . D2O 1 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'data processing' stop_ _Details . save_ save_software_two _Saveframe_category software _Name PIPP _Version . loop_ _Task ; generating peak-picked list, which was the basis of the chemical shift tables ; stop_ _Details . save_ save_software_three _Saveframe_category software _Name X-PLOR _Version 3.84 loop_ _Task 'structure calculations' stop_ _Details . save_ save_software_four _Saveframe_category software _Name InsightII _Version 6.0 loop_ _Task 'visualization of the structure' stop_ _Details . save_ save_software_five _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-filtered_TOCSY_and_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-filtered TOCSY and NOESY' _Sample_label $sample_one save_ save_15N-1H_HSQC-NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC-NOESY-HSQC' _Sample_label $sample_one save_ save_1H-15N_HMQC-J_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQC-J' _Sample_label $sample_one save_ save_3D_and_4D_13C/15N-filtered_NOESY's_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D and 4D 13C/15N-filtered NOESY's' _Sample_label $sample_one save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_one save_ save_CCC-TOCSY-NNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _Sample_label $sample_one save_ save_HCC-TOCSY-NNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _Sample_label $sample_one save_ save_HBCBCACONNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCACONNH _Sample_label $sample_one save_ save_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_one save_ save_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_one save_ save_HBCBCGCDHD_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $sample_one save_ save_HBCBCGCDCEHE_12 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _Sample_label $sample_one save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-filtered TOCSY and NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQC-J' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D and 4D 13C/15N-filtered NOESY's' _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 CCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCACONNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _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 HBCBCGCDHD _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a pressure 1 . atm temperature 298 2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label DSS C 13 'methyl carbons' ppm 0.00 external direct cylindrical external_to_the_sample parallel_to_Bo . $citation_one DSS H 1 'methyl protons' ppm 0.00 . direct . . . 1.000000000 $citation_one DSS N 15 'methyl protons' ppm 4.75 . indirect . . . 0.101329118 $citation_one stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details ; The notation in the NMR chemical shift table corresponds to that of eps15, residues 121-215 ; loop_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name EH2 _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 PRO HA H 4.52 0.02 1 2 . 1 PRO HB2 H 2.39 0.02 2 3 . 1 PRO HB3 H 1.88 0.02 2 4 . 1 PRO HG2 H 2.07 0.02 1 5 . 1 PRO HG3 H 2.07 0.02 1 6 . 1 PRO HD2 H 3.89 0.02 2 7 . 1 PRO HD3 H 3.71 0.02 2 8 . 1 PRO C C 176.33 0.05 1 9 . 1 PRO CA C 63.13 0.05 1 10 . 1 PRO CB C 32.06 0.05 1 11 . 1 PRO CG C 27.61 0.05 1 12 . 1 PRO CD C 50.77 0.05 1 13 . 2 TRP H H 8.92 0.02 1 14 . 2 TRP HA H 5.02 0.02 1 15 . 2 TRP HB2 H 3.46 0.02 2 16 . 2 TRP HB3 H 2.87 0.02 2 17 . 2 TRP HD1 H 7.82 0.02 1 18 . 2 TRP HE1 H 9.31 0.02 1 19 . 2 TRP HE3 H 7.75 0.02 1 20 . 2 TRP HZ2 H 7.5 0.02 1 21 . 2 TRP HZ3 H 7.05 0.02 1 22 . 2 TRP HH2 H 7.18 0.02 1 23 . 2 TRP C C 177.17 0.05 1 24 . 2 TRP CA C 54.81 0.05 1 25 . 2 TRP CB C 29.79 0.05 1 26 . 2 TRP CD1 C 126.95 0.05 1 27 . 2 TRP CE3 C 122.58 0.05 1 28 . 2 TRP CZ2 C 113.28 0.05 1 29 . 2 TRP CZ3 C 121.31 0.05 1 30 . 2 TRP CH2 C 124.84 0.05 1 31 . 2 TRP N N 123.25 0.05 1 32 . 2 TRP NE1 N 130.05 0.05 1 33 . 3 ALA H H 8.01 0.02 1 34 . 3 ALA HA H 3.86 0.02 1 35 . 3 ALA HB H 0.97 0.02 1 36 . 3 ALA C C 176.25 0.05 1 37 . 3 ALA CA C 53.54 0.05 1 38 . 3 ALA CB C 19.27 0.05 1 39 . 3 ALA N N 128.12 0.05 1 40 . 4 VAL H H 4.98 0.02 1 41 . 4 VAL HA H 3.37 0.02 1 42 . 4 VAL HB H -0.56 0.02 1 43 . 4 VAL HG1 H 0.44 0.02 1 44 . 4 VAL HG2 H -0.07 0.02 1 45 . 4 VAL C C 174.09 0.05 1 46 . 4 VAL CA C 61.43 0.05 1 47 . 4 VAL CB C 29.75 0.05 1 48 . 4 VAL CG1 C 21.99 0.05 1 49 . 4 VAL CG2 C 20.35 0.05 1 50 . 4 VAL N N 113.76 0.05 1 51 . 5 LYS H H 8.81 0.02 1 52 . 5 LYS HA H 4.39 0.02 1 53 . 5 LYS HB2 H 2.01 0.02 2 54 . 5 LYS HB3 H 1.75 0.02 2 55 . 5 LYS HG2 H 1.61 0.02 2 56 . 5 LYS HG3 H 1.55 0.02 2 57 . 5 LYS HD2 H 1.78 0.02 1 58 . 5 LYS HD3 H 1.78 0.02 1 59 . 5 LYS HE2 H 3.04 0.02 1 60 . 5 LYS HE3 H 3.04 0.02 1 61 . 5 LYS CA C 54.98 0.05 1 62 . 5 LYS CB C 30.83 0.05 1 63 . 5 LYS CG C 25.49 0.05 2 64 . 5 LYS CD C 28.89 0.05 2 65 . 5 LYS CE C 41.97 0.05 1 66 . 5 LYS N N 129.16 0.05 1 67 . 6 PRO HA H 4.22 0.02 1 68 . 6 PRO HB2 H 2.41 0.02 2 69 . 6 PRO HB3 H 1.96 0.02 2 70 . 6 PRO HG2 H 2.26 0.02 2 71 . 6 PRO HG3 H 2.17 0.02 2 72 . 6 PRO HD2 H 4 0.02 2 73 . 6 PRO HD3 H 3.86 0.02 2 74 . 6 PRO C C 179.39 0.05 1 75 . 6 PRO CA C 66.17 0.05 1 76 . 6 PRO CB C 31.96 0.05 1 77 . 6 PRO CG C 27.93 0.05 1 78 . 6 PRO CD C 50.19 0.05 1 79 . 7 GLU H H 9.72 0.02 1 80 . 7 GLU HA H 4.07 0.02 1 81 . 7 GLU HB2 H 1.93 0.02 1 82 . 7 GLU HB3 H 1.93 0.02 1 83 . 7 GLU HG2 H 2.28 0.02 1 84 . 7 GLU HG3 H 2.28 0.02 1 85 . 7 GLU C C 178.79 0.05 1 86 . 7 GLU CA C 59.52 0.05 1 87 . 7 GLU CB C 28.53 0.05 1 88 . 7 GLU CG C 36.34 0.05 1 89 . 7 GLU N N 117.56 0.05 1 90 . 8 ASP H H 6.93 0.02 1 91 . 8 ASP HA H 4.13 0.02 1 92 . 8 ASP HB2 H 2.45 0.02 2 93 . 8 ASP HB3 H 2.22 0.02 2 94 . 8 ASP C C 175.76 0.05 1 95 . 8 ASP CA C 56.47 0.05 1 96 . 8 ASP CB C 40.08 0.05 1 97 . 8 ASP N N 120.88 0.05 1 98 . 9 LYS H H 8.21 0.02 1 99 . 9 LYS HA H 3.68 0.02 1 100 . 9 LYS HB2 H 2.07 0.02 2 101 . 9 LYS HB3 H 1.53 0.02 2 102 . 9 LYS HG2 H 1.69 0.02 2 103 . 9 LYS HG3 H 1.65 0.02 2 104 . 9 LYS HD2 H 2.34 0.02 2 105 . 9 LYS HD3 H 1.52 0.02 2 106 . 9 LYS HE2 H 3.32 0.02 2 107 . 9 LYS HE3 H 3.28 0.02 2 108 . 9 LYS C C 176.94 0.05 1 109 . 9 LYS CA C 58.48 0.05 1 110 . 9 LYS CB C 32.31 0.05 1 111 . 9 LYS CG C 24.46 0.05 1 112 . 9 LYS CD C 28.33 0.05 1 113 . 9 LYS CE C 42.58 0.05 1 114 . 9 LYS N N 120.17 0.05 1 115 . 10 ALA H H 7.82 0.02 1 116 . 10 ALA HA H 4.26 0.02 1 117 . 10 ALA HB H 1.44 0.02 1 118 . 10 ALA C C 180.93 0.05 1 119 . 10 ALA CA C 55.22 0.05 1 120 . 10 ALA CB C 17.91 0.05 1 121 . 10 ALA N N 118.17 0.05 1 122 . 11 LYS H H 6.97 0.02 1 123 . 11 LYS HA H 4.13 0.02 1 124 . 11 LYS HB2 H 1.86 0.02 2 125 . 11 LYS HB3 H 1.85 0.02 2 126 . 11 LYS HG2 H 1.65 0.02 2 127 . 11 LYS HG3 H 1.36 0.02 2 128 . 11 LYS HD2 H 1.65 0.02 1 129 . 11 LYS HD3 H 1.65 0.02 1 130 . 11 LYS HE2 H 2.88 0.02 1 131 . 11 LYS HE3 H 2.88 0.02 1 132 . 11 LYS C C 179.86 0.05 1 133 . 11 LYS CA C 59.31 0.05 1 134 . 11 LYS CB C 32.02 0.05 1 135 . 11 LYS CG C 25.03 0.05 1 136 . 11 LYS CD C 29.72 0.05 1 137 . 11 LYS CE C 42.16 0.05 1 138 . 11 LYS N N 119.66 0.05 1 139 . 12 TYR H H 8.46 0.02 1 140 . 12 TYR HA H 4.79 0.02 1 141 . 12 TYR HB2 H 3.47 0.02 2 142 . 12 TYR HB3 H 3.26 0.02 2 143 . 12 TYR HD1 H 6.81 0.02 1 144 . 12 TYR HD2 H 6.81 0.02 1 145 . 12 TYR HE1 H 6.63 0.02 1 146 . 12 TYR HE2 H 6.63 0.02 1 147 . 12 TYR C C 178.34 0.05 1 148 . 12 TYR CA C 57.98 0.05 1 149 . 12 TYR CB C 35.61 0.05 1 150 . 12 TYR CD1 C 131.42 0.05 1 151 . 12 TYR CD2 C 131.42 0.05 1 152 . 12 TYR CE1 C 118.2 0.05 1 153 . 12 TYR CE2 C 118.2 0.05 1 154 . 12 TYR N N 122.02 0.05 1 155 . 13 ASP H H 9.41 0.02 1 156 . 13 ASP HA H 4.47 0.02 1 157 . 13 ASP HB2 H 2.98 0.02 2 158 . 13 ASP HB3 H 2.68 0.02 2 159 . 13 ASP C C 177.76 0.05 1 160 . 13 ASP CA C 57.35 0.05 1 161 . 13 ASP CB C 40.47 0.05 1 162 . 13 ASP N N 121.14 0.05 1 163 . 14 ALA H H 7.34 0.02 1 164 . 14 ALA HA H 4.41 0.02 1 165 . 14 ALA HB H 1.65 0.02 1 166 . 14 ALA C C 181.46 0.05 1 167 . 14 ALA CA C 54.89 0.05 1 168 . 14 ALA CB C 17.86 0.05 1 169 . 14 ALA N N 120.46 0.05 1 170 . 15 ILE H H 7.77 0.02 1 171 . 15 ILE HA H 3.87 0.02 1 172 . 15 ILE HB H 2.47 0.02 1 173 . 15 ILE HG12 H 2.16 0.02 2 174 . 15 ILE HG13 H 1.27 0.02 2 175 . 15 ILE HG2 H 1.25 0.02 1 176 . 15 ILE HD1 H 1.18 0.02 1 177 . 15 ILE C C 179.10 0.05 1 178 . 15 ILE CA C 65.10 0.05 1 179 . 15 ILE CB C 38.84 0.05 1 180 . 15 ILE CG1 C 28.25 0.05 1 181 . 15 ILE CG2 C 18.02 0.05 1 182 . 15 ILE CD1 C 14.05 0.05 1 183 . 15 ILE N N 120.35 0.05 1 184 . 16 PHE H H 9.26 0.02 1 185 . 16 PHE HA H 3.2 0.02 1 186 . 16 PHE HB2 H 3.38 0.02 2 187 . 16 PHE HB3 H 3.16 0.02 2 188 . 16 PHE HD1 H 6.87 0.02 1 189 . 16 PHE HD2 H 6.87 0.02 1 190 . 16 PHE HE1 H 6.99 0.02 1 191 . 16 PHE HE2 H 6.99 0.02 1 192 . 16 PHE HZ H 7.2 0.02 1 193 . 16 PHE C C 177.05 0.05 1 194 . 16 PHE CA C 62.06 0.05 1 195 . 16 PHE CB C 39.04 0.05 1 196 . 16 PHE CD1 C 131.12 0.05 1 197 . 16 PHE CD2 C 131.12 0.05 1 198 . 16 PHE CE1 C 131.04 0.05 1 199 . 16 PHE CE2 C 131.04 0.05 1 200 . 16 PHE CZ C 129.33 0.05 1 201 . 16 PHE N N 124.15 0.05 1 202 . 17 ASP H H 8.37 0.02 1 203 . 17 ASP HA H 4.28 0.02 1 204 . 17 ASP HB2 H 2.76 0.02 1 205 . 17 ASP HB3 H 2.76 0.02 1 206 . 17 ASP C C 179.33 0.05 1 207 . 17 ASP CA C 57.48 0.05 1 208 . 17 ASP CB C 40.42 0.05 1 209 . 17 ASP N N 115.31 0.05 1 210 . 18 SER H H 7.93 0.02 1 211 . 18 SER HA H 4.5 0.02 1 212 . 18 SER HB2 H 4.14 0.02 1 213 . 18 SER HB3 H 4.14 0.02 1 214 . 18 SER C C 174.77 0.05 1 215 . 18 SER CA C 60.59 0.05 1 216 . 18 SER CB C 63.47 0.05 1 217 . 18 SER N N 117.08 0.05 1 218 . 19 LEU H H 7.32 0.02 1 219 . 19 LEU HA H 4.4 0.02 1 220 . 19 LEU HB2 H 1.67 0.02 2 221 . 19 LEU HB3 H 1.45 0.02 2 222 . 19 LEU HG H 1.82 0.02 1 223 . 19 LEU HD1 H 0.78 0.02 1 224 . 19 LEU HD2 H 0.85 0.02 1 225 . 19 LEU C C 175.47 0.05 1 226 . 19 LEU CA C 54.77 0.05 1 227 . 19 LEU CB C 42.12 0.05 1 228 . 19 LEU CG C 26.39 0.05 1 229 . 19 LEU CD1 C 26.90 0.05 1 230 . 19 LEU CD2 C 22.37 0.05 1 231 . 19 LEU N N 123.49 0.05 1 232 . 20 SER H H 7.68 0.02 1 233 . 20 SER HA H 4.08 0.02 1 234 . 20 SER HB2 H 4.03 0.02 1 235 . 20 SER HB3 H 4.03 0.02 1 236 . 20 SER CA C 58.01 0.05 1 237 . 20 SER CB C 60.86 0.05 1 238 . 20 SER N N 108.95 0.05 1 239 . 21 PRO HA H 4.14 0.02 1 240 . 21 PRO HB2 H 1.51 0.02 2 241 . 21 PRO HB3 H 1.21 0.02 2 242 . 21 PRO HG2 H 1.82 0.02 2 243 . 21 PRO HG3 H 1.45 0.02 2 244 . 21 PRO HD2 H 3.64 0.02 2 245 . 21 PRO HD3 H 3.55 0.02 2 246 . 21 PRO C C 176.50 0.05 1 247 . 21 PRO CA C 63.00 0.05 1 248 . 21 PRO CB C 32.42 0.05 1 249 . 21 PRO CG C 27.33 0.05 1 250 . 21 PRO CD C 50.42 0.05 1 251 . 22 VAL H H 8.41 0.02 1 252 . 22 VAL HA H 4.3 0.02 1 253 . 22 VAL HB H 2.03 0.02 1 254 . 22 VAL HG1 H 1.03 0.02 1 255 . 22 VAL HG2 H 1.03 0.02 1 256 . 22 VAL C C 176.97 0.05 1 257 . 22 VAL CA C 61.87 0.05 1 258 . 22 VAL CB C 33.51 0.05 1 259 . 22 VAL CG1 C 21.19 0.05 2 260 . 22 VAL CG2 C 20.89 0.05 2 261 . 22 VAL N N 121.08 0.05 1 262 . 23 ASN H H 9.7 0.02 1 263 . 23 ASN HA H 4.43 0.02 1 264 . 23 ASN HB2 H 3.35 0.02 2 265 . 23 ASN HB3 H 3 0.02 2 266 . 23 ASN HD21 H 7.02 0.02 1 267 . 23 ASN HD22 H 7.82 0.02 1 268 . 23 ASN C C 174.06 0.05 1 269 . 23 ASN CA C 54.33 0.05 1 270 . 23 ASN CB C 37.88 0.05 1 271 . 23 ASN N N 128.01 0.05 1 272 . 23 ASN ND2 N 118.53 0.05 1 273 . 24 GLY H H 8.47 0.02 1 274 . 24 GLY HA2 H 3.98 0.02 2 275 . 24 GLY HA3 H 3.58 0.02 2 276 . 24 GLY C C 173.58 0.05 1 277 . 24 GLY CA C 44.94 0.05 1 278 . 24 GLY N N 126.08 0.05 1 279 . 25 PHE H H 7.72 0.02 1 280 . 25 PHE HA H 5.51 0.02 1 281 . 25 PHE HB2 H 3.02 0.02 1 282 . 25 PHE HB3 H 3.02 0.02 1 283 . 25 PHE HD1 H 7.2 0.02 1 284 . 25 PHE HD2 H 7.2 0.02 1 285 . 25 PHE HE1 H 7.59 0.02 1 286 . 25 PHE HE2 H 7.59 0.02 1 287 . 25 PHE HZ H 7.42 0.02 1 288 . 25 PHE C C 176.49 0.05 1 289 . 25 PHE CA C 56.86 0.05 1 290 . 25 PHE CB C 44.57 0.05 1 291 . 25 PHE CD1 C 132.60 0.05 1 292 . 25 PHE CD2 C 132.60 0.05 1 293 . 25 PHE CE1 C 131.64 0.05 1 294 . 25 PHE CE2 C 131.64 0.05 1 295 . 25 PHE CZ C 129.64 0.05 1 296 . 25 PHE N N 115.18 0.05 1 297 . 26 LEU H H 9.53 0.02 1 298 . 26 LEU HA H 4.79 0.02 1 299 . 26 LEU HB2 H 1.82 0.02 2 300 . 26 LEU HB3 H 1.34 0.02 2 301 . 26 LEU HG H 0.91 0.02 1 302 . 26 LEU HD1 H 0.31 0.02 1 303 . 26 LEU HD2 H 0.37 0.02 1 304 . 26 LEU C C 175.73 0.05 1 305 . 26 LEU CA C 53.15 0.05 1 306 . 26 LEU CB C 45.74 0.05 1 307 . 26 LEU CG C 26.07 0.05 1 308 . 26 LEU CD1 C 29.06 0.05 1 309 . 26 LEU CD2 C 24.27 0.05 1 310 . 26 LEU N N 121.46 0.05 1 311 . 27 SER H H 7.72 0.02 1 312 . 27 SER HA H 4.95 0.02 1 313 . 27 SER HB2 H 4.47 0.02 2 314 . 27 SER HB3 H 4.05 0.02 2 315 . 27 SER C C 176.24 0.05 1 316 . 27 SER CA C 57.06 0.05 1 317 . 27 SER CB C 64.98 0.05 1 318 . 27 SER N N 116.64 0.05 1 319 . 28 GLY H H 9.19 0.02 1 320 . 28 GLY HA2 H 3.62 0.02 2 321 . 28 GLY HA3 H 3.55 0.02 2 322 . 28 GLY C C 175.53 0.05 1 323 . 28 GLY CA C 48.50 0.05 1 324 . 28 GLY N N 109.28 0.05 1 325 . 29 ASP H H 8.45 0.02 1 326 . 29 ASP HA H 4.33 0.02 1 327 . 29 ASP HB2 H 2.66 0.02 2 328 . 29 ASP HB3 H 2.57 0.02 2 329 . 29 ASP C C 177.70 0.05 1 330 . 29 ASP CA C 56.39 0.05 1 331 . 29 ASP CB C 40.08 0.05 1 332 . 29 ASP N N 117.76 0.05 1 333 . 30 LYS H H 7.46 0.02 1 334 . 30 LYS HA H 4.32 0.02 1 335 . 30 LYS HB2 H 2 0.02 2 336 . 30 LYS HB3 H 1.88 0.02 2 337 . 30 LYS HG2 H 1.56 0.02 2 338 . 30 LYS HG3 H 1.52 0.02 2 339 . 30 LYS HD2 H 1.94 0.02 2 340 . 30 LYS HD3 H 1.72 0.02 2 341 . 30 LYS HE2 H 3.05 0.02 1 342 . 30 LYS HE3 H 3.05 0.02 1 343 . 30 LYS C C 177.85 0.05 1 344 . 30 LYS CA C 57.74 0.05 1 345 . 30 LYS CB C 34.49 0.05 1 346 . 30 LYS CG C 26.06 0.05 1 347 . 30 LYS CD C 30.01 0.05 1 348 . 30 LYS CE C 42.57 0.05 1 349 . 30 LYS N N 117.23 0.05 1 350 . 31 VAL H H 7.69 0.02 1 351 . 31 VAL HA H 4.01 0.02 1 352 . 31 VAL HB H 2.28 0.02 1 353 . 31 VAL HG1 H 1.3 0.02 1 354 . 31 VAL HG2 H 1.36 0.02 1 355 . 31 VAL C C 176.97 0.05 1 356 . 31 VAL CA C 64.82 0.05 1 357 . 31 VAL CB C 33.80 0.05 1 358 . 31 VAL CG1 C 21.63 0.05 1 359 . 31 VAL CG2 C 24.47 0.05 1 360 . 31 VAL N N 116.26 0.05 1 361 . 32 LYS H H 8.54 0.02 1 362 . 32 LYS HA H 3.97 0.02 1 363 . 32 LYS HB2 H 1.89 0.02 2 364 . 32 LYS HB3 H 1.84 0.02 2 365 . 32 LYS HG2 H 1.27 0.02 2 366 . 32 LYS HG3 H 1.24 0.02 2 367 . 32 LYS HD2 H 1.44 0.02 2 368 . 32 LYS HD3 H 1.35 0.02 2 369 . 32 LYS HE2 H 2.26 0.02 2 370 . 32 LYS HE3 H 2.07 0.02 2 371 . 32 LYS CA C 62.71 0.05 1 372 . 32 LYS CB C 29.90 0.05 1 373 . 32 LYS CG C 26.76 0.05 1 374 . 32 LYS CD C 29.51 0.05 1 375 . 32 LYS CE C 41.14 0.05 1 376 . 32 LYS N N 120.76 0.05 1 377 . 33 PRO HA H 4.26 0.02 1 378 . 33 PRO HB2 H 2.4 0.02 2 379 . 33 PRO HB3 H 1.82 0.02 2 380 . 33 PRO HG2 H 2.15 0.02 2 381 . 33 PRO HG3 H 1.97 0.02 2 382 . 33 PRO HD2 H 3.62 0.02 2 383 . 33 PRO HD3 H 3.46 0.02 2 384 . 33 PRO C C 179.05 0.05 1 385 . 33 PRO CA C 66.41 0.05 1 386 . 33 PRO CB C 31.42 0.05 1 387 . 33 PRO CG C 28.61 0.05 1 388 . 33 PRO CD C 50.88 0.05 1 389 . 34 VAL H H 7.03 0.02 1 390 . 34 VAL HA H 3.88 0.02 1 391 . 34 VAL HB H 2.46 0.02 1 392 . 34 VAL HG1 H 1.13 0.02 1 393 . 34 VAL HG2 H 1.26 0.02 1 394 . 34 VAL C C 179.31 0.05 1 395 . 34 VAL CA C 65.32 0.05 1 396 . 34 VAL CB C 31.94 0.05 1 397 . 34 VAL CG1 C 21.28 0.05 1 398 . 34 VAL CG2 C 23.10 0.05 1 399 . 34 VAL N N 116.29 0.05 1 400 . 35 LEU H H 7.86 0.02 1 401 . 35 LEU HA H 4.06 0.02 1 402 . 35 LEU HB2 H 2.13 0.02 2 403 . 35 LEU HB3 H 1.56 0.02 2 404 . 35 LEU HG H 1.96 0.02 1 405 . 35 LEU HD1 H 0.99 0.02 1 406 . 35 LEU HD2 H 0.72 0.02 1 407 . 35 LEU C C 179.86 0.05 1 408 . 35 LEU CA C 57.80 0.05 1 409 . 35 LEU CB C 40.59 0.05 1 410 . 35 LEU CG C 26.83 0.05 1 411 . 35 LEU CD1 C 25.34 0.05 1 412 . 35 LEU CD2 C 22.17 0.05 1 413 . 35 LEU N N 118.98 0.05 1 414 . 36 LEU H H 8.68 0.02 1 415 . 36 LEU HA H 4.02 0.02 1 416 . 36 LEU HB2 H 1.84 0.02 2 417 . 36 LEU HB3 H 1.56 0.02 2 418 . 36 LEU HG H 1.72 0.02 1 419 . 36 LEU HD1 H 0.87 0.02 1 420 . 36 LEU HD2 H 0.87 0.02 1 421 . 36 LEU C C 180.14 0.05 1 422 . 36 LEU CA C 57.94 0.05 1 423 . 36 LEU CB C 41.66 0.05 1 424 . 36 LEU CG C 27.11 0.05 1 425 . 36 LEU CD1 C 25.22 0.05 1 426 . 36 LEU CD2 C 23.35 0.05 1 427 . 36 LEU N N 120.82 0.05 1 428 . 37 ASN H H 7.78 0.02 1 429 . 37 ASN HA H 4.61 0.02 1 430 . 37 ASN HB2 H 2.98 0.02 1 431 . 37 ASN HB3 H 2.98 0.02 1 432 . 37 ASN HD21 H 6.98 0.02 1 433 . 37 ASN HD22 H 7.7 0.02 1 434 . 37 ASN C C 175.75 0.05 1 435 . 37 ASN CA C 55.04 0.05 1 436 . 37 ASN CB C 38.34 0.05 1 437 . 37 ASN N N 118.3 0.05 1 438 . 37 ASN ND2 N 117.82 0.05 1 439 . 38 SER H H 7.7 0.02 1 440 . 38 SER HA H 4.15 0.02 1 441 . 38 SER HB2 H 3.97 0.02 2 442 . 38 SER HB3 H 3.84 0.02 2 443 . 38 SER C C 174.67 0.05 1 444 . 38 SER CA C 61.08 0.05 1 445 . 38 SER CB C 64.91 0.05 1 446 . 38 SER N N 114.53 0.05 1 447 . 39 LYS H H 7.86 0.02 1 448 . 39 LYS HA H 4 0.02 1 449 . 39 LYS HB2 H 2.24 0.02 2 450 . 39 LYS HB3 H 2.08 0.02 2 451 . 39 LYS HG2 H 1.47 0.02 2 452 . 39 LYS HG3 H 1.41 0.02 2 453 . 39 LYS HD2 H 1.75 0.02 2 454 . 39 LYS HD3 H 1.69 0.02 2 455 . 39 LYS HE2 H 3.06 0.02 1 456 . 39 LYS HE3 H 3.06 0.02 1 457 . 39 LYS C C 175.85 0.05 1 458 . 39 LYS CA C 57.98 0.05 1 459 . 39 LYS CB C 29.17 0.05 1 460 . 39 LYS CG C 24.95 0.05 1 461 . 39 LYS CD C 28.69 0.05 1 462 . 39 LYS CE C 42.34 0.05 1 463 . 39 LYS N N 112.59 0.05 1 464 . 40 LEU H H 7.54 0.02 1 465 . 40 LEU HA H 4.46 0.02 1 466 . 40 LEU HB2 H 1.54 0.02 2 467 . 40 LEU HB3 H 1.15 0.02 2 468 . 40 LEU HG H 1.58 0.02 1 469 . 40 LEU HD1 H 0.94 0.02 1 470 . 40 LEU HD2 H 0.89 0.02 1 471 . 40 LEU CA C 53.66 0.05 1 472 . 40 LEU CB C 41.71 0.05 1 473 . 40 LEU CG C 27.53 0.05 1 474 . 40 LEU CD1 C 26.69 0.05 1 475 . 40 LEU CD2 C 23.49 0.05 1 476 . 40 LEU N N 121.11 0.05 1 477 . 41 PRO HA H 4.51 0.02 1 478 . 41 PRO HB2 H 2.51 0.02 2 479 . 41 PRO HB3 H 2.08 0.02 2 480 . 41 PRO HG2 H 2.15 0.02 1 481 . 41 PRO HG3 H 2.15 0.02 1 482 . 41 PRO HD2 H 3.94 0.02 2 483 . 41 PRO HD3 H 3.42 0.02 2 484 . 41 PRO C C 178.43 0.05 1 485 . 41 PRO CA C 62.64 0.05 1 486 . 41 PRO CB C 32.83 0.05 1 487 . 41 PRO CG C 28.18 0.05 1 488 . 41 PRO CD C 50.44 0.05 1 489 . 42 VAL H H 8.55 0.02 1 490 . 42 VAL HA H 3.68 0.02 1 491 . 42 VAL HB H 2.17 0.02 1 492 . 42 VAL HG1 H 1.05 0.02 2 493 . 42 VAL HG2 H 1.03 0.02 2 494 . 42 VAL C C 178.05 0.05 1 495 . 42 VAL CA C 66.14 0.05 1 496 . 42 VAL CB C 31.81 0.05 1 497 . 42 VAL CG1 C 21.07 0.05 2 498 . 42 VAL CG2 C 20.98 0.05 2 499 . 42 VAL N N 119.92 0.05 1 500 . 43 ASP H H 8.95 0.02 1 501 . 43 ASP HA H 4.45 0.02 1 502 . 43 ASP HB2 H 2.76 0.02 2 503 . 43 ASP HB3 H 2.63 0.02 2 504 . 43 ASP C C 179.24 0.05 1 505 . 43 ASP CA C 56.55 0.05 1 506 . 43 ASP CB C 39.27 0.05 1 507 . 43 ASP N N 119.83 0.05 1 508 . 44 ILE H H 7.3 0.02 1 509 . 44 ILE HA H 3.85 0.02 1 510 . 44 ILE HB H 2.07 0.02 1 511 . 44 ILE HG12 H 1.65 0.02 2 512 . 44 ILE HG13 H 1.38 0.02 2 513 . 44 ILE HG2 H 0.89 0.02 1 514 . 44 ILE HD1 H 0.91 0.02 1 515 . 44 ILE C C 177.85 0.05 1 516 . 44 ILE CA C 63.39 0.05 1 517 . 44 ILE CB C 37.06 0.05 1 518 . 44 ILE CG1 C 28.19 0.05 1 519 . 44 ILE CG2 C 17.72 0.05 1 520 . 44 ILE CD1 C 11.45 0.05 1 521 . 44 ILE N N 122.08 0.05 1 522 . 45 LEU H H 7.93 0.02 1 523 . 45 LEU HA H 3.94 0.02 1 524 . 45 LEU HB2 H 1.9 0.02 2 525 . 45 LEU HB3 H 1.37 0.02 2 526 . 45 LEU HG H 1.65 0.02 1 527 . 45 LEU HD1 H 0.78 0.02 1 528 . 45 LEU HD2 H 0.79 0.02 1 529 . 45 LEU C C 179.99 0.05 1 530 . 45 LEU CA C 57.87 0.05 1 531 . 45 LEU CB C 41.24 0.05 1 532 . 45 LEU CG C 25.72 0.05 1 533 . 45 LEU CD1 C 26.35 0.05 1 534 . 45 LEU CD2 C 23.02 0.05 1 535 . 45 LEU N N 119.08 0.05 1 536 . 46 GLY H H 8.52 0.02 1 537 . 46 GLY HA2 H 4.04 0.02 2 538 . 46 GLY HA3 H 3.98 0.02 2 539 . 46 GLY C C 176.22 0.05 1 540 . 46 GLY CA C 47.33 0.05 1 541 . 46 GLY N N 107.84 0.05 1 542 . 47 ARG H H 7.46 0.02 1 543 . 47 ARG HA H 4.28 0.02 1 544 . 47 ARG HB2 H 2.09 0.02 2 545 . 47 ARG HB3 H 2.02 0.02 2 546 . 47 ARG HG2 H 1.87 0.02 2 547 . 47 ARG HG3 H 1.7 0.02 2 548 . 47 ARG HD2 H 3.32 0.02 1 549 . 47 ARG HD3 H 3.32 0.02 1 550 . 47 ARG HE H 7.08 0.02 2 551 . 47 ARG C C 178.04 0.05 1 552 . 47 ARG CA C 59.33 0.05 1 553 . 47 ARG CB C 29.88 0.05 1 554 . 47 ARG CG C 27.83 0.05 1 555 . 47 ARG CD C 43.75 0.05 1 556 . 47 ARG N N 123.1 0.05 1 557 . 47 ARG NE N 114.77 0.05 1 558 . 48 VAL H H 8.48 0.02 1 559 . 48 VAL HA H 3.44 0.02 1 560 . 48 VAL HB H 2.37 0.02 1 561 . 48 VAL HG1 H 0.98 0.02 1 562 . 48 VAL HG2 H 1.01 0.02 1 563 . 48 VAL C C 178.52 0.05 1 564 . 48 VAL CA C 67.63 0.05 1 565 . 48 VAL CB C 31.42 0.05 1 566 . 48 VAL CG1 C 21.90 0.05 1 567 . 48 VAL CG2 C 23.28 0.05 1 568 . 48 VAL N N 118.8 0.05 1 569 . 49 TRP H H 8.13 0.02 1 570 . 49 TRP HA H 3.95 0.02 1 571 . 49 TRP HB2 H 3.47 0.02 2 572 . 49 TRP HB3 H 3.27 0.02 2 573 . 49 TRP HD1 H 7.27 0.02 1 574 . 49 TRP HE1 H 10.4 0.02 1 575 . 49 TRP HE3 H 7.33 0.02 1 576 . 49 TRP HZ2 H 7.25 0.02 1 577 . 49 TRP HZ3 H 6.85 0.02 1 578 . 49 TRP HH2 H 6.93 0.02 1 579 . 49 TRP C C 175.57 0.05 1 580 . 49 TRP CA C 61.42 0.05 1 581 . 49 TRP CB C 28.64 0.05 1 582 . 49 TRP CD1 C 127.75 0.05 1 583 . 49 TRP CE2 C 118.37 0.05 1 584 . 49 TRP CZ2 C 114.38 0.05 1 585 . 49 TRP CZ3 C 121.07 0.05 1 586 . 49 TRP CH2 C 123.27 0.05 1 587 . 49 TRP N N 120.18 0.05 1 588 . 49 TRP NE1 N 134.91 0.05 1 589 . 50 GLU H H 7.87 0.02 1 590 . 50 GLU HA H 3.9 0.02 1 591 . 50 GLU HB2 H 2.27 0.02 2 592 . 50 GLU HB3 H 2.21 0.02 2 593 . 50 GLU HG2 H 2.55 0.02 2 594 . 50 GLU HG3 H 2.47 0.02 2 595 . 50 GLU C C 179.69 0.05 1 596 . 50 GLU CA C 59.25 0.05 1 597 . 50 GLU CB C 30.02 0.05 1 598 . 50 GLU CG C 36.48 0.05 1 599 . 50 GLU N N 115.51 0.05 1 600 . 51 LEU H H 8.37 0.02 1 601 . 51 LEU HA H 4.02 0.02 1 602 . 51 LEU HB2 H 1.79 0.02 2 603 . 51 LEU HB3 H 1.21 0.02 2 604 . 51 LEU HG H 1.84 0.02 1 605 . 51 LEU HD1 H 0.74 0.02 1 606 . 51 LEU HD2 H 0.74 0.02 1 607 . 51 LEU C C 177.9 0.05 1 608 . 51 LEU CA C 56.7 0.05 1 609 . 51 LEU CB C 43.52 0.05 1 610 . 51 LEU CG C 27.1 0.05 1 611 . 51 LEU CD1 C 26.14 0.05 1 612 . 51 LEU CD2 C 23.13 0.05 1 613 . 51 LEU N N 116.37 0.05 1 614 . 52 SER H H 7.42 0.02 1 615 . 52 SER HA H 4.13 0.02 1 616 . 52 SER HB2 H 3.78 0.02 2 617 . 52 SER HB3 H 3.53 0.02 2 618 . 52 SER C C 173.73 0.05 1 619 . 52 SER CA C 61.86 0.05 1 620 . 52 SER CB C 63.32 0.05 1 621 . 52 SER N N 111.95 0.05 1 622 . 53 ASP H H 7.09 0.02 1 623 . 53 ASP HA H 4.56 0.02 1 624 . 53 ASP HB2 H 2.34 0.02 2 625 . 53 ASP HB3 H 1.34 0.02 2 626 . 53 ASP C C 177.83 0.05 1 627 . 53 ASP CA C 51.78 0.05 1 628 . 53 ASP CB C 36.70 0.05 1 629 . 53 ASP N N 117 0.05 1 630 . 54 ILE H H 8.13 0.02 1 631 . 54 ILE HA H 3.4 0.02 1 632 . 54 ILE HB H 1.63 0.02 1 633 . 54 ILE HG12 H 2.09 0.02 2 634 . 54 ILE HG13 H 1.26 0.02 2 635 . 54 ILE HG2 H 0.94 0.02 1 636 . 54 ILE HD1 H 0.96 0.02 1 637 . 54 ILE C C 176.95 0.05 1 638 . 54 ILE CA C 64.61 0.05 1 639 . 54 ILE CB C 39.82 0.05 1 640 . 54 ILE CG1 C 29.97 0.05 1 641 . 54 ILE CG2 C 17.32 0.05 1 642 . 54 ILE CD1 C 15.41 0.05 1 643 . 54 ILE N N 127.9 0.05 1 644 . 55 ASP H H 7.86 0.02 1 645 . 55 ASP HA H 4.46 0.02 1 646 . 55 ASP HB2 H 3.15 0.02 2 647 . 55 ASP HB3 H 2.37 0.02 2 648 . 55 ASP C C 176.05 0.05 1 649 . 55 ASP CA C 52.43 0.05 1 650 . 55 ASP CB C 40.00 0.05 1 651 . 55 ASP N N 113.45 0.05 1 652 . 56 HIS H H 7.55 0.02 1 653 . 56 HIS HA H 4.27 0.02 1 654 . 56 HIS HB2 H 3.47 0.02 2 655 . 56 HIS HB3 H 3.39 0.02 2 656 . 56 HIS HD2 H 7.3 0.02 1 657 . 56 HIS HE1 H 8.65 0.02 1 658 . 56 HIS C C 174.27 0.05 1 659 . 56 HIS CA C 56.92 0.05 1 660 . 56 HIS CB C 26.44 0.05 1 661 . 56 HIS CD2 C 120.31 0.05 1 662 . 56 HIS N N 113.33 0.05 1 663 . 57 ASP H H 8.52 0.02 1 664 . 57 ASP HA H 4.72 0.02 1 665 . 57 ASP HB2 H 2.96 0.02 2 666 . 57 ASP HB3 H 2.41 0.02 2 667 . 57 ASP C C 178.13 0.05 1 668 . 57 ASP CA C 53.51 0.05 1 669 . 57 ASP CB C 40.67 0.05 1 670 . 57 ASP N N 119.12 0.05 1 671 . 58 GLY H H 10.74 0.02 1 672 . 58 GLY HA2 H 4.33 0.02 2 673 . 58 GLY HA3 H 3.88 0.02 2 674 . 58 GLY C C 172.99 0.05 1 675 . 58 GLY CA C 46.06 0.05 1 676 . 58 GLY N N 113.51 0.05 1 677 . 59 MET H H 8.22 0.02 1 678 . 59 MET HA H 5.3 0.02 1 679 . 59 MET HB2 H 1.96 0.02 2 680 . 59 MET HB3 H 1.89 0.02 2 681 . 59 MET HG2 H 2.28 0.02 1 682 . 59 MET HG3 H 2.28 0.02 1 683 . 59 MET HE H 1.83 0.02 1 684 . 59 MET C C 174.89 0.05 1 685 . 59 MET CA C 53.08 0.05 1 686 . 59 MET CB C 36.70 0.05 1 687 . 59 MET CG C 32.17 0.05 1 688 . 59 MET CE C 17.76 0.05 1 689 . 59 MET N N 118.16 0.05 1 690 . 60 LEU H H 9.48 0.02 1 691 . 60 LEU HA H 5.9 0.02 1 692 . 60 LEU HB2 H 2.08 0.02 2 693 . 60 LEU HB3 H 1.79 0.02 2 694 . 60 LEU HG H 1.79 0.02 1 695 . 60 LEU HD1 H 0.99 0.02 1 696 . 60 LEU HD2 H 0.14 0.02 1 697 . 60 LEU C C 177.48 0.05 1 698 . 60 LEU CA C 53.56 0.05 1 699 . 60 LEU CB C 43.11 0.05 1 700 . 60 LEU CG C 26.99 0.05 1 701 . 60 LEU CD1 C 27.62 0.05 1 702 . 60 LEU CD2 C 21.27 0.05 1 703 . 60 LEU N N 120.76 0.05 1 704 . 61 ASP H H 9.12 0.02 1 705 . 61 ASP HA H 5.4 0.02 1 706 . 61 ASP HB2 H 3.2 0.02 2 707 . 61 ASP HB3 H 2.85 0.02 2 708 . 61 ASP C C 175.67 0.05 1 709 . 61 ASP CA C 51.76 0.05 1 710 . 61 ASP CB C 40.55 0.05 1 711 . 61 ASP N N 123.94 0.05 1 712 . 62 ARG H H 8.12 0.02 1 713 . 62 ARG HA H 2.74 0.02 1 714 . 62 ARG HB2 H 1.25 0.02 1 715 . 62 ARG HB3 H 1.25 0.02 1 716 . 62 ARG HG2 H 0.9 0.02 2 717 . 62 ARG HG3 H 0.75 0.02 2 718 . 62 ARG HD2 H 3.2 0.02 2 719 . 62 ARG HD3 H 2.94 0.02 2 720 . 62 ARG HE H 7.41 0.02 1 721 . 62 ARG C C 178.88 0.05 1 722 . 62 ARG CA C 60.61 0.05 1 723 . 62 ARG CB C 30.70 0.05 1 724 . 62 ARG CG C 28.00 0.05 1 725 . 62 ARG CD C 42.87 0.05 1 726 . 62 ARG N N 117.53 0.05 1 727 . 62 ARG NE N 114.48 0.05 1 728 . 63 ASP H H 7.86 0.02 1 729 . 63 ASP HA H 4.74 0.02 1 730 . 63 ASP HB2 H 2.56 0.02 2 731 . 63 ASP HB3 H 2.26 0.02 2 732 . 63 ASP C C 178.34 0.05 1 733 . 63 ASP CA C 57.80 0.05 1 734 . 63 ASP CB C 40.59 0.05 1 735 . 63 ASP N N 119.48 0.05 1 736 . 64 GLU H H 8.71 0.02 1 737 . 64 GLU HA H 3.98 0.02 1 738 . 64 GLU HB2 H 2.63 0.02 2 739 . 64 GLU HB3 H 2.35 0.02 2 740 . 64 GLU HG2 H 2.9 0.02 2 741 . 64 GLU HG3 H 2.34 0.02 2 742 . 64 GLU C C 179.11 0.05 1 743 . 64 GLU CA C 59.83 0.05 1 744 . 64 GLU CB C 31.68 0.05 1 745 . 64 GLU CG C 38.07 0.05 1 746 . 64 GLU N N 120.68 0.05 1 747 . 65 PHE H H 9.34 0.02 1 748 . 65 PHE HA H 4.2 0.02 1 749 . 65 PHE HB2 H 3.29 0.02 1 750 . 65 PHE HB3 H 3.29 0.02 1 751 . 65 PHE HD1 H 7.5 0.02 1 752 . 65 PHE HD2 H 7.5 0.02 1 753 . 65 PHE HE1 H 7.44 0.02 1 754 . 65 PHE HE2 H 7.44 0.02 1 755 . 65 PHE HZ H 7.33 0.02 1 756 . 65 PHE C C 176.07 0.05 1 757 . 65 PHE CA C 62.08 0.05 1 758 . 65 PHE CB C 40.19 0.05 1 759 . 65 PHE CD1 C 132.35 0.05 1 760 . 65 PHE CD2 C 132.35 0.05 1 761 . 65 PHE CE1 C 130.85 0.05 1 762 . 65 PHE CE2 C 130.85 0.05 1 763 . 65 PHE CZ C 130.17 0.05 1 764 . 65 PHE N N 118.91 0.05 1 765 . 66 ALA H H 7.68 0.02 1 766 . 66 ALA HA H 3.96 0.02 1 767 . 66 ALA HB H 2.02 0.02 1 768 . 66 ALA C C 178.80 0.05 1 769 . 66 ALA CA C 55.18 0.05 1 770 . 66 ALA CB C 18.77 0.05 1 771 . 66 ALA N N 120.02 0.05 1 772 . 67 VAL H H 7.65 0.02 1 773 . 67 VAL HA H 3.46 0.02 1 774 . 67 VAL HB H 2.77 0.02 1 775 . 67 VAL HG1 H 1.04 0.02 1 776 . 67 VAL HG2 H 1.56 0.02 1 777 . 67 VAL C C 176.68 0.05 1 778 . 67 VAL CA C 67.61 0.05 1 779 . 67 VAL CB C 31.32 0.05 1 780 . 67 VAL CG1 C 22.40 0.05 1 781 . 67 VAL CG2 C 24.25 0.05 1 782 . 67 VAL N N 117.7 0.05 1 783 . 68 ALA H H 8.02 0.02 1 784 . 68 ALA HA H 3.9 0.02 1 785 . 68 ALA HB H 1.16 0.02 1 786 . 68 ALA C C 179.55 0.05 1 787 . 68 ALA CA C 55.74 0.05 1 788 . 68 ALA CB C 16.88 0.05 1 789 . 68 ALA N N 122.17 0.05 1 790 . 69 MET H H 7.91 0.02 1 791 . 69 MET HA H 3.9 0.02 1 792 . 69 MET HB2 H 0.74 0.02 1 793 . 69 MET HB3 H 0.74 0.02 1 794 . 69 MET HG2 H 1.7 0.02 2 795 . 69 MET HG3 H 1.29 0.02 2 796 . 69 MET HE H 1.7 0.02 1 797 . 69 MET C C 178.51 0.05 1 798 . 69 MET CA C 56.02 0.05 1 799 . 69 MET CB C 30.19 0.05 1 800 . 69 MET CG C 33.23 0.05 1 801 . 69 MET CE C 17.79 0.05 1 802 . 69 MET N N 113.78 0.05 1 803 . 70 PHE H H 8.38 0.02 1 804 . 70 PHE HA H 4.33 0.02 1 805 . 70 PHE HB2 H 3.35 0.02 2 806 . 70 PHE HB3 H 3.16 0.02 2 807 . 70 PHE HD1 H 7.18 0.02 1 808 . 70 PHE HD2 H 7.18 0.02 1 809 . 70 PHE HE1 H 7.28 0.02 1 810 . 70 PHE HE2 H 7.28 0.02 1 811 . 70 PHE C C 178.90 0.05 1 812 . 70 PHE CA C 61.65 0.05 1 813 . 70 PHE CB C 39.82 0.05 1 814 . 70 PHE CD1 C 132.38 0.05 1 815 . 70 PHE CD2 C 132.38 0.05 1 816 . 70 PHE N N 122.61 0.05 1 817 . 71 LEU H H 8.77 0.02 1 818 . 71 LEU HA H 3.98 0.02 1 819 . 71 LEU HB2 H 2.32 0.02 2 820 . 71 LEU HB3 H 1.21 0.02 2 821 . 71 LEU HG H 2.17 0.02 1 822 . 71 LEU HD1 H 0.9 0.02 1 823 . 71 LEU HD2 H 0.93 0.02 1 824 . 71 LEU C C 179.51 0.05 1 825 . 71 LEU CA C 58.26 0.05 1 826 . 71 LEU CB C 43.35 0.05 1 827 . 71 LEU CG C 27.19 0.05 1 828 . 71 LEU CD1 C 27.87 0.05 1 829 . 71 LEU CD2 C 23.05 0.05 1 830 . 71 LEU N N 120.12 0.05 1 831 . 72 VAL H H 8.28 0.02 1 832 . 72 VAL HA H 3.33 0.02 1 833 . 72 VAL HB H 2.16 0.02 1 834 . 72 VAL HG1 H 0.75 0.02 1 835 . 72 VAL HG2 H 0.97 0.02 1 836 . 72 VAL C C 177.17 0.05 1 837 . 72 VAL CA C 67.25 0.05 1 838 . 72 VAL CB C 31.48 0.05 1 839 . 72 VAL CG1 C 21.35 0.05 1 840 . 72 VAL CG2 C 24.33 0.05 1 841 . 72 VAL N N 120.14 0.05 1 842 . 73 TYR H H 8.45 0.02 1 843 . 73 TYR HA H 4.12 0.02 1 844 . 73 TYR HB2 H 3.1 0.02 2 845 . 73 TYR HB3 H 3.05 0.02 2 846 . 73 TYR HD1 H 7.27 0.02 1 847 . 73 TYR HD2 H 7.27 0.02 1 848 . 73 TYR HE1 H 6.8 0.02 1 849 . 73 TYR HE2 H 6.8 0.02 1 850 . 73 TYR C C 178.93 0.05 1 851 . 73 TYR CA C 62.90 0.05 1 852 . 73 TYR CB C 36.89 0.05 1 853 . 73 TYR CD1 C 133.65 0.05 1 854 . 73 TYR CD2 C 133.65 0.05 1 855 . 73 TYR CE1 C 117.74 0.05 1 856 . 73 TYR CE2 C 117.74 0.05 1 857 . 73 TYR N N 118.72 0.05 1 858 . 74 CYS H H 8.17 0.02 1 859 . 74 CYS HA H 3.9 0.02 1 860 . 74 CYS HB2 H 2.9 0.02 2 861 . 74 CYS HB3 H 2.59 0.02 2 862 . 74 CYS C C 176.97 0.05 1 863 . 74 CYS CA C 63.50 0.05 1 864 . 74 CYS CB C 26.26 0.05 1 865 . 74 CYS N N 117.7 0.05 1 866 . 75 ALA H H 8.17 0.02 1 867 . 75 ALA HA H 4.43 0.02 1 868 . 75 ALA HB H 1.43 0.02 1 869 . 75 ALA C C 182.91 0.05 1 870 . 75 ALA CA C 54.61 0.05 1 871 . 75 ALA CB C 18.15 0.05 1 872 . 75 ALA N N 123.57 0.05 1 873 . 76 LEU H H 8.61 0.02 1 874 . 76 LEU HA H 4.15 0.02 1 875 . 76 LEU HB2 H 2.05 0.02 2 876 . 76 LEU HB3 H 1.53 0.02 2 877 . 76 LEU HG H 1.8 0.02 1 878 . 76 LEU HD1 H 0.95 0.02 2 879 . 76 LEU HD2 H 0.77 0.02 2 880 . 76 LEU C C 178.83 0.05 1 881 . 76 LEU CA C 57.59 0.05 1 882 . 76 LEU CB C 41.84 0.05 1 883 . 76 LEU CD1 C 22.74 0.05 2 884 . 76 LEU CD2 C 25.90 0.05 2 885 . 76 LEU N N 122.35 0.05 1 886 . 77 GLU H H 7.41 0.02 1 887 . 77 GLU HA H 4.36 0.02 1 888 . 77 GLU HB2 H 2.33 0.02 2 889 . 77 GLU HB3 H 1.95 0.02 2 890 . 77 GLU HG2 H 2.24 0.02 2 891 . 77 GLU HG3 H 2.14 0.02 2 892 . 77 GLU C C 175.46 0.05 1 893 . 77 GLU CA C 55.92 0.05 1 894 . 77 GLU CB C 28.98 0.05 1 895 . 77 GLU CG C 36.02 0.05 1 896 . 77 GLU N N 118.67 0.05 1 897 . 78 LYS H H 7.82 0.02 1 898 . 78 LYS HA H 3.84 0.02 1 899 . 78 LYS HB2 H 2.23 0.02 2 900 . 78 LYS HB3 H 2.03 0.02 2 901 . 78 LYS HG2 H 1.35 0.02 1 902 . 78 LYS HG3 H 1.35 0.02 1 903 . 78 LYS HD2 H 1.74 0.02 2 904 . 78 LYS HD3 H 1.66 0.02 2 905 . 78 LYS HE2 H 3.03 0.02 1 906 . 78 LYS HE3 H 3.03 0.02 1 907 . 78 LYS C C 175.98 0.05 1 908 . 78 LYS CA C 57.69 0.05 1 909 . 78 LYS CB C 28.76 0.05 1 910 . 78 LYS CG C 24.89 0.05 1 911 . 78 LYS CD C 28.8 0.05 1 912 . 78 LYS CE C 42.08 0.05 1 913 . 78 LYS N N 111.78 0.05 1 914 . 79 GLU H H 7.99 0.02 1 915 . 79 GLU HA H 4.66 0.02 1 916 . 79 GLU HB2 H 1.9 0.02 2 917 . 79 GLU HB3 H 1.64 0.02 2 918 . 79 GLU HG2 H 2.24 0.02 2 919 . 79 GLU HG3 H 2.16 0.02 2 920 . 79 GLU CA C 53.98 0.05 1 921 . 79 GLU CB C 29.47 0.05 1 922 . 79 GLU CG C 35.64 0.05 1 923 . 79 GLU N N 121.54 0.05 1 924 . 80 PRO HA H 4.37 0.02 1 925 . 80 PRO HB2 H 2.25 0.02 2 926 . 80 PRO HB3 H 1.74 0.02 2 927 . 80 PRO HG2 H 2.07 0.02 2 928 . 80 PRO HG3 H 2 0.02 2 929 . 80 PRO HD2 H 3.84 0.02 2 930 . 80 PRO HD3 H 3.67 0.02 2 931 . 80 PRO C C 176.71 0.05 1 932 . 80 PRO CA C 62.34 0.05 1 933 . 80 PRO CB C 32.08 0.05 1 934 . 80 PRO CG C 27.48 0.05 1 935 . 80 PRO CD C 50.59 0.05 1 936 . 81 VAL H H 8.57 0.02 1 937 . 81 VAL HA H 4.25 0.02 1 938 . 81 VAL HB H 1.99 0.02 1 939 . 81 VAL HG1 H 0.99 0.02 1 940 . 81 VAL HG2 H 0.97 0.02 1 941 . 81 VAL CA C 60.16 0.05 1 942 . 81 VAL CB C 32.19 0.05 1 943 . 81 VAL CG1 C 21.54 0.05 1 944 . 81 VAL CG2 C 22.24 0.05 1 945 . 81 VAL N N 124.86 0.05 1 946 . 82 PRO HA H 4.58 0.02 1 947 . 82 PRO HB2 H 2.42 0.02 1 948 . 82 PRO HB3 H 2.42 0.02 1 949 . 82 PRO HG2 H 2.07 0.02 2 950 . 82 PRO HG3 H 1.82 0.02 2 951 . 82 PRO HD2 H 3.93 0.02 2 952 . 82 PRO HD3 H 3.51 0.02 2 953 . 82 PRO C C 175.00 0.05 1 954 . 82 PRO CA C 62.71 0.05 1 955 . 82 PRO CB C 32.84 0.05 1 956 . 82 PRO CG C 26.99 0.05 1 957 . 82 PRO CD C 50.83 0.05 1 958 . 83 MET H H 8.55 0.02 1 959 . 83 MET HA H 4.4 0.02 1 960 . 83 MET HB2 H 2.16 0.02 2 961 . 83 MET HB3 H 2.08 0.02 2 962 . 83 MET HG2 H 2.78 0.02 2 963 . 83 MET HG3 H 2.61 0.02 2 964 . 83 MET HE H 2.14 0.02 1 965 . 83 MET C C 176.44 0.05 1 966 . 83 MET CA C 56.27 0.05 1 967 . 83 MET CB C 32.33 0.05 1 968 . 83 MET CG C 32.46 0.05 1 969 . 83 MET CE C 16.64 0.05 1 970 . 83 MET N N 114.88 0.05 1 971 . 84 SER H H 7.59 0.02 1 972 . 84 SER HA H 4.51 0.02 1 973 . 84 SER HB2 H 3.79 0.02 2 974 . 84 SER HB3 H 3.78 0.02 2 975 . 84 SER C C 173.39 0.05 1 976 . 84 SER CA C 56.50 0.05 1 977 . 84 SER CB C 65.08 0.05 1 978 . 84 SER N N 110.55 0.05 1 979 . 85 LEU H H 9.25 0.02 1 980 . 85 LEU HA H 4.32 0.02 1 981 . 85 LEU HB2 H 1.65 0.02 2 982 . 85 LEU HB3 H 1.48 0.02 2 983 . 85 LEU HG H 1.77 0.02 1 984 . 85 LEU HD1 H 0.96 0.02 2 985 . 85 LEU HD2 H 0.87 0.02 2 986 . 85 LEU CA C 53.51 0.05 1 987 . 85 LEU CB C 41.89 0.05 1 988 . 85 LEU CG C 27.92 0.05 1 989 . 85 LEU CD1 C 26.39 0.05 2 990 . 85 LEU CD2 C 25.29 0.05 2 991 . 85 LEU N N 124.53 0.05 1 992 . 86 PRO HA H 4.84 0.02 1 993 . 86 PRO HB2 H 2.53 0.02 2 994 . 86 PRO HB3 H 1.99 0.02 2 995 . 86 PRO HG2 H 2.2 0.02 1 996 . 86 PRO HG3 H 2.2 0.02 1 997 . 86 PRO HD2 H 4.21 0.02 2 998 . 86 PRO HD3 H 3.67 0.02 2 999 . 86 PRO CA C 60.81 0.05 1 1000 . 86 PRO CB C 31.09 0.05 1 1001 . 86 PRO CG C 27.97 0.05 1 1002 . 86 PRO CD C 50.71 0.05 1 1003 . 87 PRO HA H 4.15 0.02 1 1004 . 87 PRO HB2 H 2.33 0.02 2 1005 . 87 PRO HB3 H 1.95 0.02 2 1006 . 87 PRO HG2 H 2.19 0.02 2 1007 . 87 PRO HG3 H 2.1 0.02 2 1008 . 87 PRO HD2 H 3.89 0.02 2 1009 . 87 PRO HD3 H 3.84 0.02 2 1010 . 87 PRO C C 179.17 0.05 1 1011 . 87 PRO CA C 65.77 0.05 1 1012 . 87 PRO CB C 31.98 0.05 1 1013 . 87 PRO CG C 27.68 0.05 1 1014 . 87 PRO CD C 50.19 0.05 1 1015 . 88 ALA H H 8.48 0.02 1 1016 . 88 ALA HA H 4.15 0.02 1 1017 . 88 ALA HB H 1.46 0.02 1 1018 . 88 ALA C C 178.93 0.05 1 1019 . 88 ALA CA C 54.23 0.05 1 1020 . 88 ALA CB C 18.65 0.05 1 1021 . 88 ALA N N 115.67 0.05 1 1022 . 89 LEU H H 8.18 0.02 1 1023 . 89 LEU HA H 4.34 0.02 1 1024 . 89 LEU HB2 H 1.94 0.02 2 1025 . 89 LEU HB3 H 1.44 0.02 2 1026 . 89 LEU HG H 1.81 0.02 1 1027 . 89 LEU HD1 H 0.82 0.02 2 1028 . 89 LEU HD2 H 0.64 0.02 2 1029 . 89 LEU C C 176.75 0.05 1 1030 . 89 LEU CA C 54.75 0.05 1 1031 . 89 LEU CB C 43.30 0.05 1 1032 . 89 LEU CG C 27.95 0.05 1 1033 . 89 LEU CD1 C 25.96 0.05 2 1034 . 89 LEU CD2 C 24.42 0.05 2 1035 . 89 LEU N N 117.86 0.05 1 1036 . 90 VAL H H 7.37 0.02 1 1037 . 90 VAL HA H 3.71 0.02 1 1038 . 90 VAL HB H 2.02 0.02 2 1039 . 90 VAL HG1 H 0.74 0.02 1 1040 . 90 VAL HG2 H 0.74 0.02 1 1041 . 90 VAL CA C 61.61 0.05 1 1042 . 90 VAL CB C 31.87 0.05 1 1043 . 90 VAL CG1 C 22.15 0.05 2 1044 . 90 VAL CG2 C 21.49 0.05 2 1045 . 90 VAL N N 122.8 0.05 1 1046 . 91 PRO HD2 H 4.31 0.02 2 1047 . 91 PRO HD3 H 3.19 0.02 2 1048 . 91 PRO CD C 50.73 0.05 1 1049 . 92 PRO HA H 3.58 0.02 1 1050 . 92 PRO HB2 H 2.17 0.02 2 1051 . 92 PRO HB3 H 1.71 0.02 2 1052 . 92 PRO HG2 H 2.07 0.02 2 1053 . 92 PRO HG3 H 1.63 0.02 2 1054 . 92 PRO HD2 H 2.81 0.02 2 1055 . 92 PRO HD3 H 2.71 0.02 2 1056 . 92 PRO C C 177.92 0.05 1 1057 . 92 PRO CA C 66.27 0.05 1 1058 . 92 PRO CB C 31.97 0.05 1 1059 . 92 PRO CG C 27.53 0.05 1 1060 . 92 PRO CD C 49.35 0.05 1 1061 . 93 SER H H 8.36 0.02 1 1062 . 93 SER HA H 4.06 0.02 1 1063 . 93 SER HB2 H 3.88 0.02 2 1064 . 93 SER HB3 H 3.84 0.02 2 1065 . 93 SER C C 175.35 0.05 1 1066 . 93 SER CA C 60.21 0.05 1 1067 . 93 SER CB C 62.53 0.05 1 1068 . 93 SER N N 111.4 0.05 1 1069 . 94 LYS H H 8.02 0.02 1 1070 . 94 LYS HA H 4.6 0.02 1 1071 . 94 LYS HB2 H 2.1 0.02 2 1072 . 94 LYS HB3 H 1.54 0.02 2 1073 . 94 LYS HG2 H 1.48 0.02 2 1074 . 94 LYS HG3 H 1.24 0.02 2 1075 . 94 LYS HD2 H 1.66 0.02 2 1076 . 94 LYS HD3 H 1.48 0.02 2 1077 . 94 LYS HE2 H 3.04 0.02 2 1078 . 94 LYS HE3 H 2.91 0.02 2 1079 . 94 LYS C C 176.39 0.05 1 1080 . 94 LYS CA C 54.23 0.05 1 1081 . 94 LYS CB C 32.88 0.05 1 1082 . 94 LYS CG C 25.12 0.05 1 1083 . 94 LYS CD C 28.59 0.05 1 1084 . 94 LYS CE C 42.10 0.05 1 1085 . 94 LYS N N 118.93 0.05 1 1086 . 95 ARG H H 7.16 0.02 1 1087 . 95 ARG HA H 4.03 0.02 1 1088 . 95 ARG HB2 H 1.8 0.02 2 1089 . 95 ARG HB3 H 1.63 0.02 2 1090 . 95 ARG HD2 H 2.83 0.02 1 1091 . 95 ARG HD3 H 2.83 0.02 1 1092 . 95 ARG HE H 6.42 0.02 2 1093 . 95 ARG CA C 57.91 0.05 1 1094 . 95 ARG CB C 30.61 0.05 1 1095 . 95 ARG CG C 27.52 0.05 1 1096 . 95 ARG CD C 44.27 0.05 1 1097 . 95 ARG N N 119.96 0.05 1 1098 . 95 ARG NE N 115.47 0.05 1 stop_ save_