data_5399 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conservation of chemical shift and secondary structure of the PNT/SAM domains from the Ets family of transcription factors ; _BMRB_accession_number 5399 _BMRB_flat_file_name bmr5399.str _Entry_type original _Submission_date 2002-06-17 _Accession_date 2002-06-18 _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 Mackereth Cameron D. . 2 Schaerpf Manuela . . 3 Gentile Lisa N. . 4 McIntosh Lawrence P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 559 "13C chemical shifts" 432 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-11-04 original author . stop_ _Original_release_date 2002-11-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letters to the Editor: New NMR assignments chemical shift and secondary structure conservation of the PNT/SAM domains from the Ets family of transcription factors ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mackereth Cameron D. . 2 Scharpf Manuela . . 3 Gentile Lisa N. . 4 McIntosh Lawrence P. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 24 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 71 _Page_last 72 _Year 2002 _Details . loop_ _Keyword 'PNT/SAM domain' 'secondary chemical shift' homology stop_ save_ ################################## # Molecular system description # ################################## save_system_Erg _Saveframe_category molecular_system _Mol_system_name 'Erg Pointed Domain' _Abbreviation_common Erg _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Erg Pointed domain' $Erg_PNT stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'PNT domain / SAM domain' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Erg_PNT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Erg Pointed Domain' _Abbreviation_common 'Erg PNT' _Molecular_mass 11381 _Mol_thiol_state 'not present' _Details ; This is a fragment of the p55 isoform of Erg corresponding to the Pointed (PNT) or SAM domain (residues 108-201). ; ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; GSHMEEKHMPPPNMTTNERR VIVPADPTLWSTDHVRQWLE WAVKEYGLPDVNILLFQNID GKELCKMTKDDFQRLTPSYN ADILLSHLHYLRETPLP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 105 GLY 2 106 SER 3 107 HIS 4 108 MET 5 109 GLU 6 110 GLU 7 111 LYS 8 112 HIS 9 113 MET 10 114 PRO 11 115 PRO 12 116 PRO 13 117 ASN 14 118 MET 15 119 THR 16 120 THR 17 121 ASN 18 122 GLU 19 123 ARG 20 124 ARG 21 125 VAL 22 126 ILE 23 127 VAL 24 128 PRO 25 129 ALA 26 130 ASP 27 131 PRO 28 132 THR 29 133 LEU 30 134 TRP 31 135 SER 32 136 THR 33 137 ASP 34 138 HIS 35 139 VAL 36 140 ARG 37 141 GLN 38 142 TRP 39 143 LEU 40 144 GLU 41 145 TRP 42 146 ALA 43 147 VAL 44 148 LYS 45 149 GLU 46 150 TYR 47 151 GLY 48 152 LEU 49 153 PRO 50 154 ASP 51 155 VAL 52 156 ASN 53 157 ILE 54 158 LEU 55 159 LEU 56 160 PHE 57 161 GLN 58 162 ASN 59 163 ILE 60 164 ASP 61 165 GLY 62 166 LYS 63 167 GLU 64 168 LEU 65 169 CYS 66 170 LYS 67 171 MET 68 172 THR 69 173 LYS 70 174 ASP 71 175 ASP 72 176 PHE 73 177 GLN 74 178 ARG 75 179 LEU 76 180 THR 77 181 PRO 78 182 SER 79 183 TYR 80 184 ASN 81 185 ALA 82 186 ASP 83 187 ILE 84 188 LEU 85 189 LEU 86 190 SER 87 191 HIS 88 192 LEU 89 193 HIS 90 194 TYR 91 195 LEU 92 196 ARG 93 197 GLU 94 198 THR 95 199 PRO 96 200 LEU 97 201 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1SXE "The Solution Structure Of The Pointed (Pnt) Domain From The Transcrition Factor Erg" 100.00 97 100.00 100.00 3.45e-65 DBJ BAG60145 "unnamed protein product [Homo sapiens]" 100.00 486 97.94 98.97 1.99e-60 DBJ BAG62127 "unnamed protein product [Homo sapiens]" 100.00 479 98.97 100.00 2.09e-61 DBJ BAG62837 "unnamed protein product [Homo sapiens]" 86.60 362 100.00 100.00 5.38e-52 DBJ BAG64546 "unnamed protein product [Homo sapiens]" 100.00 387 98.97 100.00 7.59e-62 DBJ BAH24130 "v-ets erythroblastosis virus E26 oncogene homolog [synthetic construct]" 100.00 479 98.97 100.00 2.09e-61 EMBL CAA54404 "ERG [Gallus gallus]" 100.00 478 96.91 100.00 2.52e-60 EMBL CAL37450 "hypothetical protein [synthetic construct]" 100.00 479 98.97 100.00 2.09e-61 GB AAA35811 "erg1 protein [Homo sapiens]" 100.00 363 98.97 100.00 7.29e-62 GB AAA52398 "erg 2 protein [Homo sapiens]" 100.00 462 98.97 100.00 2.19e-61 GB AAH40168 "V-ets erythroblastosis virus E26 oncogene homolog (avian) [Homo sapiens]" 100.00 479 98.97 100.00 2.09e-61 GB AAI48055 "ERG protein [Bos taurus]" 100.00 455 96.91 98.97 9.19e-60 GB AAP41719 "Ets-related protein isoform 7 [Homo sapiens]" 100.00 317 98.97 100.00 3.09e-63 REF NP_001095653 "transcriptional regulator ERG [Bos taurus]" 100.00 455 96.91 98.97 9.19e-60 REF NP_001129626 "transcriptional regulator ERG isoform 3 [Homo sapiens]" 100.00 486 98.97 100.00 2.68e-61 REF NP_001129627 "transcriptional regulator ERG isoform 4 [Homo sapiens]" 100.00 387 98.97 100.00 7.59e-62 REF NP_001230357 "transcriptional regulator ERG isoform 3 [Homo sapiens]" 100.00 486 98.97 100.00 2.68e-61 REF NP_001230358 "transcriptional regulator ERG isoform 5 [Homo sapiens]" 100.00 363 98.97 100.00 7.29e-62 SP P11308 "RecName: Full=Transcriptional regulator ERG; AltName: Full=Transforming protein ERG [Homo sapiens]" 100.00 486 98.97 100.00 2.68e-61 SP Q90837 "RecName: Full=Transcriptional regulator Erg [Gallus gallus]" 100.00 478 96.91 100.00 2.52e-60 TPG DAA32951 "TPA: v-ets erythroblastosis virus E26 oncogene like [Bos taurus]" 100.00 455 96.91 98.97 9.90e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Erg_PNT 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_type _Vector_name _Details $Erg_PNT 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET28a ; The corresponding cDNA was cloned into pET28a using PCR generated NdeI and HindIII restriction enzyme sites, allowing for expression with an N-terminal His6-tag. ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_Erg_PNT _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Erg_PNT . mM 0.5 2.5 '[U-99% 15N]' stop_ save_ save_13C-15N_Erg_PNT _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Erg_PNT 1.5 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_10_13C-15N_Erg_PNT _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Erg_PNT 1.5 mM '[U-10% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 loop_ _Task 'processing spectra' stop_ _Details 'Accelrys, Inc.' save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3 loop_ _Task 'chemical shift assignment' stop_ _Details ; T.D. Goddard and D.G. Kneller, University of California, San Francisco ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HBCBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCACONH _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HACAN_6 _Saveframe_category NMR_applied_experiment _Experiment_name HACAN _Sample_label . save_ save_H(CCO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label . save_ save_C(CO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _Sample_label . save_ save_HHCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HHCH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCACONH _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 HACAN _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HHCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 303 1 K 'ionic strength' 0.05 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $13C-15N_Erg_PNT stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Erg Pointed domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 SER CA C 60.07 0.05 1 2 . 2 SER CB C 64.63 0.05 1 3 . 3 HIS CD2 C 120.02 0.05 1 4 . 3 HIS HD2 H 7.04 0.05 1 5 . 3 HIS N N 120.63 0.11 1 6 . 4 MET CA C 55.52 0.08 1 7 . 4 MET CB C 32.95 0.03 1 8 . 4 MET CE C 17.09 0.05 1 9 . 4 MET CG C 31.89 0.1 1 10 . 4 MET C C 175.94 0.05 1 11 . 4 MET HA H 4.55 0.01 1 12 . 4 MET HB2 H 1.98 0.05 2 13 . 4 MET HB3 H 2.12 0.01 2 14 . 4 MET HE H 2.07 0.05 1 15 . 4 MET HG2 H 2.5 0.01 2 16 . 4 MET HG3 H 2.58 0.05 2 17 . 4 MET N N 115.37 0.05 1 18 . 5 GLU CA C 56.6 0.07 1 19 . 5 GLU CB C 30.41 0.04 1 20 . 5 GLU CG C 36.39 0.05 1 21 . 5 GLU C C 176.4 0.05 1 22 . 5 GLU HA H 4.39 0.05 1 23 . 5 GLU HB2 H 1.93 0.05 1 24 . 5 GLU HB3 H 1.93 0.05 1 25 . 5 GLU HG2 H 2.23 0.05 1 26 . 5 GLU HG3 H 2.23 0.05 1 27 . 5 GLU H H 8.38 0.01 1 28 . 5 GLU N N 121.9 0.09 1 29 . 6 GLU CA C 56.7 0.05 1 30 . 6 GLU CB C 30.46 0.05 1 31 . 6 GLU CG C 36.38 0.05 1 32 . 6 GLU C C 176.35 0.05 1 33 . 6 GLU HA H 4.21 0.01 1 34 . 6 GLU HB2 H 1.93 0.05 1 35 . 6 GLU HB3 H 1.93 0.05 1 36 . 6 GLU HG2 H 2.21 0.05 1 37 . 6 GLU HG3 H 2.21 0.05 1 38 . 6 GLU H H 8.36 0.01 1 39 . 6 GLU N N 122.37 0.16 1 40 . 7 LYS CA C 56.16 0.04 1 41 . 7 LYS CB C 33.1 0.12 1 42 . 7 LYS CD C 29.04 0.08 1 43 . 7 LYS CE C 42.16 0.05 1 44 . 7 LYS CG C 24.7 0.02 1 45 . 7 LYS C C 175.18 0.05 1 46 . 7 LYS HA H 4.25 0.01 1 47 . 7 LYS HB2 H 1.69 0.01 1 48 . 7 LYS HB3 H 1.69 0.01 1 49 . 7 LYS HD2 H 1.61 0.01 1 50 . 7 LYS HD3 H 1.61 0.01 1 51 . 7 LYS HE2 H 2.94 0.01 1 52 . 7 LYS HE3 H 2.94 0.01 1 53 . 7 LYS HG2 H 1.31 0.01 1 54 . 7 LYS HG3 H 1.31 0.01 1 55 . 7 LYS H H 8.23 0.05 1 56 . 7 LYS N N 121.7 0.18 1 57 . 8 HIS CA C 55.91 0.05 1 58 . 8 HIS CB C 30.78 0.02 1 59 . 8 HIS CD2 C 120.06 0.05 1 60 . 8 HIS C C 174.85 0.05 1 61 . 8 HIS HA H 4.61 0.01 1 62 . 8 HIS HB2 H 3.02 0.05 2 63 . 8 HIS HB3 H 3.09 0.05 2 64 . 8 HIS HD2 H 7.03 0.05 1 65 . 8 HIS H H 8.28 0.05 1 66 . 8 HIS N N 120.58 0.16 1 67 . 9 MET CA C 53.01 0.07 1 68 . 9 MET CB C 32.72 0.13 1 69 . 9 MET CE C 16.96 0.05 1 70 . 9 MET CG C 32.13 0.12 1 71 . 9 MET HA H 4.75 0.01 1 72 . 9 MET HB2 H 1.89 0.01 2 73 . 9 MET HB3 H 1.99 0.01 2 74 . 9 MET HE H 2.06 0.05 1 75 . 9 MET HG2 H 2.48 0.01 2 76 . 9 MET HG3 H 2.55 0.01 2 77 . 9 MET H H 8.23 0.02 1 78 . 9 MET N N 123.31 0.09 1 79 . 10 PRO CA C 61.56 0.06 1 80 . 10 PRO CB C 30.82 0.06 1 81 . 10 PRO HA H 4.65 0.05 1 82 . 10 PRO N N 138.29 0.01 1 83 . 11 PRO CA C 61.22 0.23 1 84 . 11 PRO HA H 4.67 0.01 1 85 . 11 PRO N N 136.2 0.75 1 86 . 12 PRO CA C 63.2 0.06 1 87 . 12 PRO CB C 32.07 0.04 1 88 . 12 PRO CD C 50.42 0.05 1 89 . 12 PRO CG C 27.39 0.05 1 90 . 12 PRO C C 176.61 0.05 1 91 . 12 PRO HA H 4.38 0.05 1 92 . 12 PRO N N 134.68 0.01 1 93 . 13 ASN CA C 53.3 0.05 1 94 . 13 ASN CB C 38.79 0.01 1 95 . 13 ASN C C 176.05 0.05 1 96 . 13 ASN HA H 4.62 0.05 1 97 . 13 ASN HB2 H 2.81 0.02 2 98 . 13 ASN HB3 H 2.77 0.03 2 99 . 13 ASN HD21 H 7.584 0.05 1 100 . 13 ASN HD22 H 6.851 0.05 1 101 . 13 ASN H H 8.39 0.01 1 102 . 13 ASN N N 117.65 0.1 1 103 . 13 ASN ND2 N 112.821 0.05 1 104 . 14 MET CA C 55.75 0.07 1 105 . 14 MET CB C 33.2 0.06 1 106 . 14 MET CE C 17 0.05 1 107 . 14 MET CG C 32.02 0.05 1 108 . 14 MET C C 176.2 0.05 1 109 . 14 MET HA H 4.51 0.01 1 110 . 14 MET HB2 H 2.01 0.01 2 111 . 14 MET HB3 H 1.91 0.01 2 112 . 14 MET HE H 2.02 0.05 1 113 . 14 MET HG2 H 2.35 0.05 2 114 . 14 MET HG3 H 2.51 0.05 2 115 . 14 MET H H 8.3 0.02 1 116 . 14 MET N N 120.79 0.12 1 117 . 15 THR CA C 61.91 0.03 1 118 . 15 THR CB C 69.92 0.01 1 119 . 15 THR CG2 C 21.59 0.12 1 120 . 15 THR C C 174.69 0.05 1 121 . 15 THR HA H 4.43 0.01 1 122 . 15 THR HB H 4.24 0.01 1 123 . 15 THR HG2 H 1.18 0.01 1 124 . 15 THR H H 8.2 0.01 1 125 . 15 THR N N 114.9 0.13 1 126 . 16 THR CA C 61.59 0.09 1 127 . 16 THR CB C 69.9 0.05 1 128 . 16 THR CG2 C 21.49 0.15 1 129 . 16 THR C C 173.48 0.02 1 130 . 16 THR HA H 4.38 0.05 1 131 . 16 THR HB H 4.24 0.01 1 132 . 16 THR HG2 H 1.18 0.01 1 133 . 16 THR H H 8.15 0.01 1 134 . 16 THR N N 115.73 0.14 1 135 . 17 ASN CA C 54.23 0.52 1 136 . 17 ASN CB C 39.4 0.75 1 137 . 17 ASN C C 175.25 0.03 1 138 . 17 ASN HA H 4.46 0.01 1 139 . 17 ASN HB3 H 2.73 0.02 1 140 . 17 ASN HD21 H 7.45 0.05 1 141 . 17 ASN HD22 H 6.75 0.05 1 142 . 17 ASN H H 8.06 0.01 1 143 . 17 ASN N N 126.33 0.09 1 144 . 17 ASN ND2 N 112.52 0.05 1 145 . 18 GLU CA C 57.1 0.08 1 146 . 18 GLU CB C 30.19 0.01 1 147 . 18 GLU CG C 36.33 0.05 1 148 . 18 GLU C C 176.3 0.05 1 149 . 18 GLU HA H 4.2 0.01 1 150 . 18 GLU HB2 H 2.03 0.05 2 151 . 18 GLU HB3 H 1.92 0.05 2 152 . 18 GLU HG2 H 2.24 0.05 1 153 . 18 GLU HG3 H 2.24 0.05 1 154 . 18 GLU H H 8.39 0.01 1 155 . 18 GLU N N 120.46 0.13 1 156 . 19 ARG CA C 56.1 0.08 1 157 . 19 ARG CB C 30.5 0.05 1 158 . 19 ARG CD C 43.37 0.05 1 159 . 19 ARG CG C 27.21 0.05 1 160 . 19 ARG C C 175.77 0.05 1 161 . 19 ARG HA H 4.26 0.05 1 162 . 19 ARG HB2 H 1.72 0.05 2 163 . 19 ARG HB3 H 1.78 0.05 2 164 . 19 ARG HD2 H 2.94 0.02 1 165 . 19 ARG HD3 H 2.94 0.02 1 166 . 19 ARG HG2 H 1.33 0.05 1 167 . 19 ARG HG3 H 1.33 0.05 1 168 . 19 ARG H H 8.25 0.01 1 169 . 19 ARG N N 121.68 0.09 1 170 . 20 ARG CA C 56.01 0.01 1 171 . 20 ARG CB C 31.09 0.04 1 172 . 20 ARG CD C 43.38 0.03 1 173 . 20 ARG CG C 27.12 0.05 1 174 . 20 ARG C C 175.61 0.05 1 175 . 20 ARG HA H 4.31 0.02 1 176 . 20 ARG HB2 H 1.74 0.01 1 177 . 20 ARG HB3 H 1.74 0.01 1 178 . 20 ARG HD2 H 3.14 0.02 1 179 . 20 ARG HD3 H 3.14 0.02 1 180 . 20 ARG HG2 H 1.57 0.05 1 181 . 20 ARG HG3 H 1.57 0.05 1 182 . 20 ARG H H 8.19 0.02 1 183 . 20 ARG N N 122.09 0.21 1 184 . 21 VAL CA C 61.57 0.07 1 185 . 21 VAL CB C 32.72 0.04 1 186 . 21 VAL CG1 C 20.93 0.03 1 187 . 21 VAL CG2 C 20.91 0.03 1 188 . 21 VAL C C 174.97 0.05 1 189 . 21 VAL HA H 4.03 0.01 1 190 . 21 VAL HB H 1.77 0.03 1 191 . 21 VAL HG1 H 0.7 0.01 1 192 . 21 VAL HG2 H 0.78 0.01 1 193 . 21 VAL H H 7.85 0.05 1 194 . 21 VAL N N 121.72 0.17 1 195 . 22 ILE CA C 60.83 0.04 1 196 . 22 ILE CB C 37.53 0.01 1 197 . 22 ILE CD1 C 12.38 0.04 1 198 . 22 ILE CG1 C 26.96 0.01 1 199 . 22 ILE CG2 C 17.45 0.08 1 200 . 22 ILE C C 175.18 0.05 1 201 . 22 ILE HA H 4.08 0.01 1 202 . 22 ILE HB H 1.78 0.01 1 203 . 22 ILE HD1 H 0.71 0.01 1 204 . 22 ILE HG12 H 1.04 0.01 2 205 . 22 ILE HG13 H 1.34 0.01 2 206 . 22 ILE HG2 H 0.75 0.02 1 207 . 22 ILE H H 8.32 0.01 1 208 . 22 ILE N N 126.78 0.1 1 209 . 23 VAL CA C 58.26 0.09 1 210 . 23 VAL CB C 32.71 0.06 1 211 . 23 VAL CG1 C 21.88 0.02 1 212 . 23 VAL CG2 C 18.93 0.03 1 213 . 23 VAL HA H 4.18 0.01 1 214 . 23 VAL HB H 1.37 0.01 1 215 . 23 VAL HG1 H 0.48 0.01 1 216 . 23 VAL HG2 H 0.57 0.01 1 217 . 23 VAL H H 7.61 0.03 1 218 . 23 VAL N N 119.89 0.16 1 219 . 24 PRO CA C 63.13 0.08 1 220 . 24 PRO CB C 32.24 0.09 1 221 . 24 PRO CD C 50.16 0.46 1 222 . 24 PRO CG C 27.33 0.09 1 223 . 24 PRO C C 176.45 0.05 1 224 . 24 PRO HA H 4.35 0.05 1 225 . 24 PRO HB2 H 1.87 0.05 2 226 . 24 PRO HB3 H 2.2 0.02 2 227 . 24 PRO HD2 H 3.61 0.01 2 228 . 24 PRO HD3 H 3.75 0.01 2 229 . 24 PRO HG2 H 1.95 0.01 1 230 . 24 PRO N N 133.99 0.01 1 231 . 25 ALA CA C 54.29 0.05 1 232 . 25 ALA CB C 18.96 0.06 1 233 . 25 ALA C C 176.7 0.05 1 234 . 25 ALA HA H 4.07 0.01 1 235 . 25 ALA HB H 1.38 0.01 1 236 . 25 ALA H H 8.47 0.01 1 237 . 25 ALA N N 124.81 0.18 1 238 . 26 ASP CA C 49.53 0.05 1 239 . 26 ASP CB C 41.6 0.03 1 240 . 26 ASP HA H 4.76 0.02 1 241 . 26 ASP HB2 H 2.39 0.01 2 242 . 26 ASP HB3 H 2.8 0.01 2 243 . 26 ASP H H 7.22 0.02 1 244 . 26 ASP N N 115.07 0.09 1 245 . 27 PRO CA C 61.98 0.01 1 246 . 27 PRO CB C 30.48 0.05 1 247 . 27 PRO CD C 50.28 0.06 1 248 . 27 PRO CG C 27.32 0.05 1 249 . 27 PRO C C 177.25 0.05 1 250 . 27 PRO HA H 1.36 0.01 1 251 . 27 PRO HB2 H 0.43 0.01 2 252 . 27 PRO HB3 H -0.19 0.01 2 253 . 27 PRO HD2 H 3.76 0.01 2 254 . 27 PRO HD3 H 3.41 0.01 2 255 . 27 PRO HG2 H 0.97 0.01 2 256 . 27 PRO HG3 H 1.19 0.01 2 257 . 27 PRO N N 134.79 0.01 1 258 . 28 THR CA C 64.81 0.2 1 259 . 28 THR CB C 68.88 0.24 1 260 . 28 THR CG2 C 22.32 0.11 1 261 . 28 THR C C 176.51 0.05 1 262 . 28 THR HA H 3.52 0.01 1 263 . 28 THR HB H 3.98 0.01 1 264 . 28 THR HG2 H 1.14 0.01 1 265 . 28 THR H H 7.85 0.05 1 266 . 28 THR N N 107.85 0.08 1 267 . 29 LEU CA C 54 0.06 1 268 . 29 LEU CB C 41.86 0.02 1 269 . 29 LEU CD1 C 25.67 0.04 1 270 . 29 LEU CD2 C 22.18 0.03 1 271 . 29 LEU CG C 26.68 0.11 1 272 . 29 LEU C C 178.34 0.05 1 273 . 29 LEU HA H 4.41 0.01 1 274 . 29 LEU HB2 H 1.76 0.02 1 275 . 29 LEU HB3 H 1.76 0.02 1 276 . 29 LEU HD1 H 0.95 0.01 1 277 . 29 LEU HD2 H 0.76 0.01 1 278 . 29 LEU HG H 1.44 0.01 1 279 . 29 LEU H H 7.71 0.01 1 280 . 29 LEU N N 120.01 0.06 1 281 . 30 TRP CA C 55.49 0.15 1 282 . 30 TRP CB C 30.65 0.04 1 283 . 30 TRP CD1 C 122.06 0.05 1 284 . 30 TRP CE3 C 119.64 0.05 1 285 . 30 TRP CH2 C 125.35 0.05 1 286 . 30 TRP C C 178.81 0.05 1 287 . 30 TRP CZ2 C 113.97 0.05 1 288 . 30 TRP CZ3 C 121.79 0.05 1 289 . 30 TRP HA H 5.55 0.01 1 290 . 30 TRP HB2 H 3.33 0.01 2 291 . 30 TRP HB3 H 3.56 0.02 2 292 . 30 TRP HD1 H 6.34 0.01 1 293 . 30 TRP HE1 H 10.24 0.05 1 294 . 30 TRP HE3 H 7.15 0.01 1 295 . 30 TRP HH2 H 5.75 0.05 1 296 . 30 TRP H H 7.5 0.01 1 297 . 30 TRP HZ2 H 7.02 0.05 1 298 . 30 TRP HZ3 H 6.06 0.05 1 299 . 30 TRP N N 120.02 0.08 1 300 . 30 TRP NE1 N 126.52 0.01 1 301 . 31 SER CA C 57 0.02 1 302 . 31 SER CB C 65.95 0.03 1 303 . 31 SER C C 176.13 0.05 1 304 . 31 SER HA H 5.06 0.02 1 305 . 31 SER HB2 H 4.08 0.01 2 306 . 31 SER HB3 H 4.56 0.07 2 307 . 31 SER H H 11.42 0.03 1 308 . 31 SER N N 127.61 0.07 1 309 . 32 THR CA C 65.33 0.11 1 310 . 32 THR CB C 68.35 0.68 1 311 . 32 THR CG2 C 22.1 0.03 1 312 . 32 THR C C 177.94 0.05 1 313 . 32 THR HA H 4.47 0.01 1 314 . 32 THR HB H 4.33 0.01 1 315 . 32 THR HG2 H 1.25 0.01 1 316 . 32 THR H H 9.15 0.05 1 317 . 32 THR N N 111.52 0.06 1 318 . 33 ASP CA C 57.43 0.09 1 319 . 33 ASP CB C 41.49 0.01 1 320 . 33 ASP C C 178.13 0.05 1 321 . 33 ASP HA H 4.52 0.01 1 322 . 33 ASP HB2 H 2.33 0.05 2 323 . 33 ASP HB3 H 2.37 0.01 2 324 . 33 ASP H H 7.73 0.05 1 325 . 33 ASP N N 122.67 0.09 1 326 . 34 HIS CA C 59.3 0.08 1 327 . 34 HIS CB C 30.69 0.08 1 328 . 34 HIS CD2 C 115.16 0.05 1 329 . 34 HIS CE1 C 138.96 0.05 1 330 . 34 HIS C C 177.48 0.05 1 331 . 34 HIS HA H 4.08 0.01 1 332 . 34 HIS HB2 H 2.16 0.01 2 333 . 34 HIS HB3 H 3.38 0.01 2 334 . 34 HIS HD2 H 6.9 0.01 1 335 . 34 HIS HE1 H 7.84 0.05 1 336 . 34 HIS H H 7.48 0.02 1 337 . 34 HIS N N 121.23 0.1 1 338 . 34 HIS ND1 N 254.56 0.05 1 339 . 34 HIS NE2 N 166.32 0.03 1 340 . 35 VAL CA C 67.51 0.12 1 341 . 35 VAL CB C 32.32 0.11 1 342 . 35 VAL CG1 C 21.38 0.04 1 343 . 35 VAL CG2 C 24.13 0.03 1 344 . 35 VAL C C 177.25 0.05 1 345 . 35 VAL HA H 3.8 0.02 1 346 . 35 VAL HB H 2.57 0.01 1 347 . 35 VAL HG1 H 1.27 0.01 1 348 . 35 VAL HG2 H 1.41 0.01 1 349 . 35 VAL H H 8.07 0.01 1 350 . 35 VAL N N 118.31 0.08 1 351 . 36 ARG CA C 60.36 0.06 1 352 . 36 ARG CB C 29.05 0.05 1 353 . 36 ARG CD C 43.17 0.11 1 354 . 36 ARG CG C 27.09 0.08 1 355 . 36 ARG C C 177.8 0.05 1 356 . 36 ARG HA H 3.86 0.01 1 357 . 36 ARG HB2 H 1.97 0.01 2 358 . 36 ARG HB3 H 2.12 0.01 2 359 . 36 ARG HD2 H 3.16 0.01 2 360 . 36 ARG HD3 H 3.23 0.01 2 361 . 36 ARG HG2 H 1.51 0.01 2 362 . 36 ARG HG3 H 1.63 0.01 2 363 . 36 ARG HH11 H 7.32 0.01 1 364 . 36 ARG HH12 H 7.32 0.01 1 365 . 36 ARG HH21 H 7.32 0.01 1 366 . 36 ARG HH22 H 7.32 0.01 1 367 . 36 ARG H H 7.58 0.05 1 368 . 36 ARG N N 118.99 0.09 1 369 . 36 ARG NH1 N 83.78 0.08 1 370 . 36 ARG NH2 N 83.78 0.08 1 371 . 37 GLN CA C 59.46 0.06 1 372 . 37 GLN CB C 29.3 0.08 1 373 . 37 GLN CG C 34.91 0.03 1 374 . 37 GLN C C 179.31 0.05 1 375 . 37 GLN HA H 3.92 0.01 1 376 . 37 GLN HB2 H 1.94 0.01 2 377 . 37 GLN HB3 H 2.03 0.01 2 378 . 37 GLN HE21 H 6.99 0.01 1 379 . 37 GLN HE22 H 6.71 0.01 1 380 . 37 GLN HG2 H 2.51 0.01 2 381 . 37 GLN HG3 H 2.25 0.01 2 382 . 37 GLN H H 8.09 0.01 1 383 . 37 GLN N N 116.96 0.09 1 384 . 37 GLN NE2 N 110.12 0.05 1 385 . 38 TRP CA C 62 0.09 1 386 . 38 TRP CB C 27.98 0.11 1 387 . 38 TRP CD1 C 126.68 0.05 1 388 . 38 TRP CE3 C 120.4 0.05 1 389 . 38 TRP CH2 C 123.39 0.05 1 390 . 38 TRP C C 177.04 0.05 1 391 . 38 TRP CZ2 C 114.13 0.05 1 392 . 38 TRP CZ3 C 121.38 0.05 1 393 . 38 TRP HA H 4.25 0.03 1 394 . 38 TRP HB2 H 2.53 0.02 2 395 . 38 TRP HB3 H 3.35 0.03 2 396 . 38 TRP HD1 H 7.12 0.05 1 397 . 38 TRP HE1 H 11.9 0.01 1 398 . 38 TRP HE3 H 7.8 0.05 1 399 . 38 TRP HH2 H 7.11 0.05 1 400 . 38 TRP H H 8.54 0.02 1 401 . 38 TRP HZ2 H 7.78 0.05 1 402 . 38 TRP HZ3 H 6.96 0.05 1 403 . 38 TRP N N 122.71 0.12 1 404 . 38 TRP NE1 N 133.49 0.02 1 405 . 39 LEU CA C 58.15 0.03 1 406 . 39 LEU CB C 42.81 0.04 1 407 . 39 LEU CD1 C 26.75 0.03 1 408 . 39 LEU CD2 C 24.11 0.04 1 409 . 39 LEU CG C 26.39 0.03 1 410 . 39 LEU C C 178.7 0.05 1 411 . 39 LEU HA H 3.24 0.02 1 412 . 39 LEU HB2 H 0.98 0.01 2 413 . 39 LEU HB3 H 1.87 0.01 2 414 . 39 LEU HD1 H 0.24 0.01 1 415 . 39 LEU HD2 H 0.16 0.01 1 416 . 39 LEU HG H 1.75 0.01 1 417 . 39 LEU H H 8.63 0.03 1 418 . 39 LEU N N 119.83 0.1 1 419 . 40 GLU CA C 59.98 0.07 1 420 . 40 GLU CB C 29.89 0.06 1 421 . 40 GLU CG C 37.71 0.04 1 422 . 40 GLU C C 179.75 0.05 1 423 . 40 GLU HA H 3.69 0.01 1 424 . 40 GLU HB2 H 1.91 0.01 2 425 . 40 GLU HB3 H 2.09 0.01 2 426 . 40 GLU HG2 H 2.56 0.01 2 427 . 40 GLU HG3 H 2.12 0.05 2 428 . 40 GLU H H 8.59 0.01 1 429 . 40 GLU N N 116.3 0.07 1 430 . 41 TRP CA C 61.52 0.07 1 431 . 41 TRP CB C 28.31 0.06 1 432 . 41 TRP CD1 C 126.91 0.05 1 433 . 41 TRP CE3 C 120.43 0.05 1 434 . 41 TRP CH2 C 124.41 0.05 1 435 . 41 TRP C C 177.19 0.05 1 436 . 41 TRP CZ2 C 114.12 0.05 1 437 . 41 TRP CZ3 C 121.32 0.05 1 438 . 41 TRP HA H 4.02 0.01 1 439 . 41 TRP HB2 H 3.21 0.03 2 440 . 41 TRP HB3 H 3.64 0.03 2 441 . 41 TRP HD1 H 7.18 0.05 1 442 . 41 TRP HE1 H 9.89 0.05 1 443 . 41 TRP HE3 H 7.26 0.05 1 444 . 41 TRP HH2 H 7.04 0.05 1 445 . 41 TRP H H 7.89 0.03 1 446 . 41 TRP HZ2 H 7.25 0.05 1 447 . 41 TRP HZ3 H 6.59 0.05 1 448 . 41 TRP N N 120.55 0.12 1 449 . 41 TRP NE1 N 129.33 0.05 1 450 . 42 ALA CA C 54.93 0.07 1 451 . 42 ALA CB C 17.37 0.11 1 452 . 42 ALA C C 179.7 0.05 1 453 . 42 ALA HA H 2.87 0.03 1 454 . 42 ALA HB H 0.77 0.03 1 455 . 42 ALA H H 9.07 0.02 1 456 . 42 ALA N N 123.82 0.09 1 457 . 43 VAL CA C 66.6 0.08 1 458 . 43 VAL CB C 31.6 0.05 1 459 . 43 VAL CG1 C 20.76 0.04 1 460 . 43 VAL CG2 C 22.09 0.03 1 461 . 43 VAL C C 178.77 0.05 1 462 . 43 VAL HA H 3.36 0.01 1 463 . 43 VAL HB H 2.11 0.01 1 464 . 43 VAL HG1 H 0.95 0.01 1 465 . 43 VAL HG2 H 0.98 0.05 1 466 . 43 VAL H H 8.5 0.01 1 467 . 43 VAL N N 115.53 0.15 1 468 . 44 LYS CA C 58.21 0.06 1 469 . 44 LYS CB C 32.51 0.18 1 470 . 44 LYS CD C 28.96 0.07 1 471 . 44 LYS CE C 42.11 0.05 1 472 . 44 LYS CG C 24.91 0.01 1 473 . 44 LYS C C 178.33 0.05 1 474 . 44 LYS HA H 3.97 0.01 1 475 . 44 LYS HB2 H 1.7 0.01 1 476 . 44 LYS HB3 H 1.7 0.01 1 477 . 44 LYS HD2 H 1.59 0.05 1 478 . 44 LYS HD3 H 1.59 0.05 1 479 . 44 LYS HE2 H 2.92 0.05 1 480 . 44 LYS HE3 H 2.92 0.05 1 481 . 44 LYS HG2 H 1.29 0.01 2 482 . 44 LYS HG3 H 1.39 0.01 2 483 . 44 LYS H H 6.78 0.01 1 484 . 44 LYS N N 118.69 0.07 1 485 . 45 GLU CA C 58.35 0.05 1 486 . 45 GLU CB C 28.6 0.04 1 487 . 45 GLU CG C 33.68 0.04 1 488 . 45 GLU C C 178.18 0.05 1 489 . 45 GLU HA H 3.47 0.01 1 490 . 45 GLU HB2 H 0.15 0.06 2 491 . 45 GLU HB3 H 0.37 0.01 2 492 . 45 GLU HG2 H 0.87 0.01 2 493 . 45 GLU HG3 H 1.34 0.01 2 494 . 45 GLU H H 8.29 0.01 1 495 . 45 GLU N N 121.73 0.12 1 496 . 46 TYR CA C 57.06 0.09 1 497 . 46 TYR CB C 37.96 0.03 1 498 . 46 TYR CD1 C 132.38 0.05 1 499 . 46 TYR CD2 C 132.38 0.05 1 500 . 46 TYR CE1 C 117.95 0.05 1 501 . 46 TYR CE2 C 117.95 0.05 1 502 . 46 TYR C C 176.03 0.04 1 503 . 46 TYR HA H 4.49 0.01 1 504 . 46 TYR HB2 H 2.42 0.01 2 505 . 46 TYR HB3 H 3.19 0.01 2 506 . 46 TYR HD1 H 6.86 0.01 1 507 . 46 TYR HD2 H 6.86 0.01 1 508 . 46 TYR HE1 H 6.51 0.01 1 509 . 46 TYR HE2 H 6.51 0.01 1 510 . 46 TYR H H 7.83 0.01 1 511 . 46 TYR N N 112.11 0.08 1 512 . 47 GLY CA C 47.65 0.01 1 513 . 47 GLY C C 174.72 0.05 1 514 . 47 GLY HA2 H 3.81 0.01 2 515 . 47 GLY HA3 H 3.77 0.02 2 516 . 47 GLY H H 7.19 0.01 1 517 . 47 GLY N N 110.47 0.12 1 518 . 48 LEU CA C 51.97 0.04 1 519 . 48 LEU CB C 41.34 0.11 1 520 . 48 LEU CD1 C 25.42 0.05 1 521 . 48 LEU CD2 C 22.56 0.02 1 522 . 48 LEU CG C 26.54 0.19 1 523 . 48 LEU HA H 4.68 0.01 1 524 . 48 LEU HB2 H 1.32 0.01 2 525 . 48 LEU HB3 H 1.74 0.02 2 526 . 48 LEU HD1 H 0.61 0.01 1 527 . 48 LEU HD2 H 0.83 0.01 1 528 . 48 LEU HG H 1.55 0.01 1 529 . 48 LEU H H 7.86 0.02 1 530 . 48 LEU N N 118.82 0.08 1 531 . 49 PRO CA C 63.47 0.07 1 532 . 49 PRO CB C 32.25 0.08 1 533 . 49 PRO CD C 50.51 0.03 1 534 . 49 PRO CG C 26.8 0.03 1 535 . 49 PRO C C 176.64 0.05 1 536 . 49 PRO HA H 4.48 0.01 1 537 . 49 PRO HB2 H 2.16 0.01 2 538 . 49 PRO HB3 H 1.93 0.05 2 539 . 49 PRO HD2 H 3.88 0.01 2 540 . 49 PRO HD3 H 4 0.01 2 541 . 49 PRO HG2 H 1.99 0.01 1 542 . 49 PRO HG3 H 1.99 0.01 1 543 . 49 PRO N N 136.25 0.03 1 544 . 50 ASP CA C 54.5 0.04 1 545 . 50 ASP CB C 39.77 0.15 1 546 . 50 ASP C C 175.77 0.05 1 547 . 50 ASP HA H 4.42 0.01 1 548 . 50 ASP HB2 H 2.69 0.02 1 549 . 50 ASP HB3 H 2.69 0.02 1 550 . 50 ASP H H 8.31 0.05 1 551 . 50 ASP N N 116.3 0.11 1 552 . 51 VAL CA C 62.7 0.08 1 553 . 51 VAL CB C 32.01 0.01 1 554 . 51 VAL CG1 C 20.96 0.03 1 555 . 51 VAL CG2 C 22.74 0.05 1 556 . 51 VAL C C 174.99 0.05 1 557 . 51 VAL HA H 3.97 0.01 1 558 . 51 VAL HB H 1.96 0.05 1 559 . 51 VAL HG1 H 0.61 0.01 1 560 . 51 VAL HG2 H 0.77 0.01 1 561 . 51 VAL H H 8.02 0.01 1 562 . 51 VAL N N 119.77 0.11 1 563 . 52 ASN CA C 51.44 0.05 1 564 . 52 ASN CB C 37.1 0.07 1 565 . 52 ASN C C 176.26 0.05 1 566 . 52 ASN HA H 4.87 0.01 1 567 . 52 ASN HB2 H 3.21 0.01 2 568 . 52 ASN HB3 H 2.81 0.01 2 569 . 52 ASN HD21 H 7.68 0.05 1 570 . 52 ASN HD22 H 6.94 0.01 1 571 . 52 ASN H H 8.93 0.01 1 572 . 52 ASN N N 126.74 0.12 1 573 . 52 ASN ND2 N 109.51 0.05 1 574 . 53 ILE CA C 64.54 0.08 1 575 . 53 ILE CB C 37.96 0.08 1 576 . 53 ILE CD1 C 13.34 0.04 1 577 . 53 ILE CG1 C 28.8 0.03 1 578 . 53 ILE CG2 C 18.12 0.03 1 579 . 53 ILE C C 178.33 0.05 1 580 . 53 ILE HA H 3.69 0.01 1 581 . 53 ILE HB H 1.93 0.01 1 582 . 53 ILE HD1 H 0.8 0.01 1 583 . 53 ILE HG12 H 1.12 0.01 2 584 . 53 ILE HG13 H 1.62 0.01 2 585 . 53 ILE HG2 H 0.95 0.01 1 586 . 53 ILE H H 8.43 0.05 1 587 . 53 ILE N N 124.33 0.08 1 588 . 54 LEU CA C 57.51 0.15 1 589 . 54 LEU CB C 41.14 0.05 1 590 . 54 LEU CD1 C 24.73 0.05 1 591 . 54 LEU CD2 C 23.39 0.07 1 592 . 54 LEU CG C 27.31 0.07 1 593 . 54 LEU C C 180.16 0.05 1 594 . 54 LEU HA H 4.13 0.01 1 595 . 54 LEU HB2 H 1.86 0.01 2 596 . 54 LEU HB3 H 1.6 0.01 2 597 . 54 LEU HD1 H 0.95 0.01 1 598 . 54 LEU HD2 H 0.9 0.03 1 599 . 54 LEU HG H 1.72 0.01 1 600 . 54 LEU H H 7.94 0.01 1 601 . 54 LEU N N 120.45 0.09 1 602 . 55 LEU CA C 56.46 0.01 1 603 . 55 LEU CB C 40.96 0.06 1 604 . 55 LEU CD1 C 26.39 0.05 1 605 . 55 LEU CD2 C 21.64 0.01 1 606 . 55 LEU CG C 25.1 2.41 1 607 . 55 LEU C C 177.68 0.05 1 608 . 55 LEU HA H 4.15 0.01 1 609 . 55 LEU HB2 H 1.43 0.01 2 610 . 55 LEU HB3 H 1.84 0.01 2 611 . 55 LEU HD1 H 1.15 0.01 1 612 . 55 LEU HD2 H 0.83 0.01 1 613 . 55 LEU HG H 1.5 0.32 1 614 . 55 LEU H H 7.65 0.01 1 615 . 55 LEU N N 116.77 0.1 1 616 . 56 PHE CA C 57.22 0.05 1 617 . 56 PHE CB C 39.21 0.03 1 618 . 56 PHE CD1 C 132.71 0.05 1 619 . 56 PHE CD2 C 132.71 0.05 1 620 . 56 PHE CE1 C 130.67 0.05 1 621 . 56 PHE CE2 C 130.67 0.05 1 622 . 56 PHE C C 176.67 0.05 1 623 . 56 PHE CZ C 128.87 0.05 1 624 . 56 PHE HA H 4.45 0.01 1 625 . 56 PHE HB2 H 2.91 0.01 2 626 . 56 PHE HB3 H 3.35 0.01 2 627 . 56 PHE HD1 H 7.15 0.05 1 628 . 56 PHE HD2 H 7.15 0.05 1 629 . 56 PHE HE1 H 6.97 0.05 1 630 . 56 PHE HE2 H 6.97 0.05 1 631 . 56 PHE H H 7.92 0.02 1 632 . 56 PHE HZ H 6.89 0.05 1 633 . 56 PHE N N 115.88 0.11 1 634 . 57 GLN CA C 58.87 0.04 1 635 . 57 GLN CB C 29.43 0.1 1 636 . 57 GLN CG C 33.57 0.03 1 637 . 57 GLN C C 174.99 0.05 1 638 . 57 GLN HA H 4.28 0.01 1 639 . 57 GLN HB2 H 2.07 0.01 2 640 . 57 GLN HB3 H 2.31 0.02 2 641 . 57 GLN HE21 H 7.48 0.05 1 642 . 57 GLN HE22 H 6.84 0.01 1 643 . 57 GLN HG2 H 2.32 0.05 2 644 . 57 GLN HG3 H 2.45 0.01 2 645 . 57 GLN H H 7.39 0.01 1 646 . 57 GLN N N 120.31 1.41 1 647 . 57 GLN NE2 N 110.64 0.05 1 648 . 58 ASN CA C 52.95 0.03 1 649 . 58 ASN CB C 38.79 0.04 1 650 . 58 ASN C C 174.14 0.25 1 651 . 58 ASN HA H 4.93 0.01 1 652 . 58 ASN HB2 H 2.63 0.01 2 653 . 58 ASN HB3 H 3.01 0.01 2 654 . 58 ASN HD21 H 7.57 0.01 1 655 . 58 ASN HD22 H 6.88 0.01 1 656 . 58 ASN H H 8.72 0.01 1 657 . 58 ASN N N 114.64 0.08 1 658 . 58 ASN ND2 N 112.96 0.04 1 659 . 59 ILE CA C 62.16 0.02 1 660 . 59 ILE CB C 38.52 0.03 1 661 . 59 ILE CD1 C 13.31 0.03 1 662 . 59 ILE CG1 C 27.51 0.05 1 663 . 59 ILE CG2 C 18.2 0.03 1 664 . 59 ILE C C 173.29 0.04 1 665 . 59 ILE HA H 4 0.01 1 666 . 59 ILE HB H 2.21 0.01 1 667 . 59 ILE HD1 H 0.68 0.01 1 668 . 59 ILE HG12 H 1.49 0.01 2 669 . 59 ILE HG13 H 0.99 0.01 2 670 . 59 ILE HG2 H 1.09 0.01 1 671 . 59 ILE H H 7.8 0.01 1 672 . 59 ILE N N 123.38 0.13 1 673 . 60 ASP CA C 51.33 0.02 1 674 . 60 ASP CB C 41.53 0.03 1 675 . 60 ASP C C 176.44 0.05 1 676 . 60 ASP HA H 4.58 0.01 1 677 . 60 ASP HB2 H 2.73 0.01 2 678 . 60 ASP HB3 H 3.38 0.01 2 679 . 60 ASP H H 7.6 0.02 1 680 . 60 ASP N N 123.89 0.1 1 681 . 61 GLY CA C 48.51 0.02 1 682 . 61 GLY C C 175.56 0.05 1 683 . 61 GLY HA2 H 3.6 0.01 2 684 . 61 GLY HA3 H 4.54 0.01 2 685 . 61 GLY H H 8.69 0.01 1 686 . 61 GLY N N 105.84 0.08 1 687 . 62 LYS CA C 59.73 0.07 1 688 . 62 LYS CB C 31.85 0.09 1 689 . 62 LYS CD C 29.27 0.05 1 690 . 62 LYS CE C 42.01 0.02 1 691 . 62 LYS CG C 24.8 0.07 1 692 . 62 LYS C C 179.18 0.05 1 693 . 62 LYS HA H 3.82 0.01 1 694 . 62 LYS HB2 H 1.85 0.01 2 695 . 62 LYS HB3 H 1.93 0.01 2 696 . 62 LYS HD2 H 1.7 0.01 1 697 . 62 LYS HD3 H 1.7 0.01 1 698 . 62 LYS HE2 H 3.02 0.01 1 699 . 62 LYS HE3 H 3.02 0.01 1 700 . 62 LYS HG2 H 1.44 0.01 2 701 . 62 LYS HG3 H 1.56 0.01 2 702 . 62 LYS H H 7.81 0.05 1 703 . 62 LYS N N 121.35 0.09 1 704 . 63 GLU CA C 58.6 0.07 1 705 . 63 GLU CB C 29.67 0.03 1 706 . 63 GLU CG C 35.8 0.02 1 707 . 63 GLU C C 179.46 0.05 1 708 . 63 GLU HA H 4.04 0.01 1 709 . 63 GLU HB2 H 2.07 0.01 2 710 . 63 GLU HB3 H 2.14 0.01 2 711 . 63 GLU HG2 H 2.31 0.01 1 712 . 63 GLU HG3 H 2.31 0.01 1 713 . 63 GLU H H 7.83 0.01 1 714 . 63 GLU N N 119.07 0.08 1 715 . 64 LEU CA C 58.15 0.13 1 716 . 64 LEU CB C 43.68 0.04 1 717 . 64 LEU CD1 C 24.32 0.07 1 718 . 64 LEU CD2 C 27.87 0.12 1 719 . 64 LEU CG C 26.44 0.09 1 720 . 64 LEU C C 179.79 0.05 1 721 . 64 LEU HA H 4.14 0.01 1 722 . 64 LEU HB2 H 1.72 0.01 2 723 . 64 LEU HB3 H 1.99 0.01 2 724 . 64 LEU HD1 H 1.29 0.01 1 725 . 64 LEU HD2 H 0.98 0.05 1 726 . 64 LEU HG H 1.71 0.05 1 727 . 64 LEU H H 9.02 0.01 1 728 . 64 LEU N N 122.23 0.09 1 729 . 65 CYS CA C 63.24 0.09 1 730 . 65 CYS CB C 27.34 0.06 1 731 . 65 CYS C C 174.46 0.03 1 732 . 65 CYS HA H 4.01 0.01 1 733 . 65 CYS HB2 H 2.67 0.01 2 734 . 65 CYS HB3 H 2.77 0.05 2 735 . 65 CYS H H 7.96 0.01 1 736 . 65 CYS N N 111.17 0.09 1 737 . 66 LYS CA C 56.03 0.04 1 738 . 66 LYS CB C 33.58 0.05 1 739 . 66 LYS CD C 29.45 0.06 1 740 . 66 LYS CE C 42.02 0.01 1 741 . 66 LYS CG C 24.65 0.07 1 742 . 66 LYS C C 177.07 0.05 1 743 . 66 LYS HA H 4.38 0.01 1 744 . 66 LYS HB2 H 1.86 0.01 1 745 . 66 LYS HB3 H 1.86 0.01 1 746 . 66 LYS HD2 H 1.63 0.01 1 747 . 66 LYS HD3 H 1.63 0.01 1 748 . 66 LYS HE2 H 2.92 0.05 1 749 . 66 LYS HE3 H 2.92 0.05 1 750 . 66 LYS HG2 H 1.53 0.05 2 751 . 66 LYS HG3 H 1.5 0.05 2 752 . 66 LYS H H 7.38 0.01 1 753 . 66 LYS N N 117.72 0.07 1 754 . 67 MET CA C 57.62 0.07 1 755 . 67 MET CB C 34.81 0.04 1 756 . 67 MET CE C 15.19 0.02 1 757 . 67 MET CG C 32.28 0.04 1 758 . 67 MET C C 176.82 0.05 1 759 . 67 MET HA H 4.41 0.01 1 760 . 67 MET HB2 H 2.03 0.02 2 761 . 67 MET HB3 H 2.29 0.02 2 762 . 67 MET HE H 1.33 0.05 1 763 . 67 MET HG2 H 2.42 0.01 2 764 . 67 MET HG3 H 3 0.01 2 765 . 67 MET H H 7.34 0.01 1 766 . 67 MET N N 120.67 0.11 1 767 . 68 THR CA C 60.03 0.03 1 768 . 68 THR CB C 72.26 0.03 1 769 . 68 THR CG2 C 21.78 0.03 1 770 . 68 THR C C 176.28 0.05 1 771 . 68 THR HA H 4.65 0.02 1 772 . 68 THR HB H 4.75 0.01 1 773 . 68 THR HG2 H 1.38 0.01 1 774 . 68 THR H H 9.39 0.01 1 775 . 68 THR N N 114.16 0.09 1 776 . 69 LYS CA C 61.09 0.08 1 777 . 69 LYS CB C 31.91 0.03 1 778 . 69 LYS CD C 29.19 0.08 1 779 . 69 LYS CE C 42.11 0.05 1 780 . 69 LYS CG C 25.04 0.07 1 781 . 69 LYS C C 178.04 0.05 1 782 . 69 LYS HA H 3.98 0.01 1 783 . 69 LYS HB2 H 1.86 0.01 1 784 . 69 LYS HB3 H 1.86 0.01 1 785 . 69 LYS HD2 H 1.67 0.01 2 786 . 69 LYS HD3 H 1.6 0.05 2 787 . 69 LYS HE3 H 2.93 0.05 1 788 . 69 LYS HG2 H 1.32 0.01 2 789 . 69 LYS HG3 H 1.41 0.05 2 790 . 69 LYS H H 9.19 0.01 1 791 . 69 LYS N N 121.54 0.09 1 792 . 70 ASP CA C 57.51 0.04 1 793 . 70 ASP CB C 40.76 0.04 1 794 . 70 ASP C C 178.41 0.05 1 795 . 70 ASP HA H 4.32 0.01 1 796 . 70 ASP HB2 H 2.49 0.01 2 797 . 70 ASP HB3 H 2.55 0.01 2 798 . 70 ASP H H 8.07 0.01 1 799 . 70 ASP N N 117.22 0.11 1 800 . 71 ASP CA C 57.42 0.06 1 801 . 71 ASP CB C 41.15 0.03 1 802 . 71 ASP C C 179.36 0.05 1 803 . 71 ASP HA H 4.37 0.01 1 804 . 71 ASP HB2 H 2.66 0.01 2 805 . 71 ASP HB3 H 2.97 0.02 2 806 . 71 ASP H H 7.55 0.01 1 807 . 71 ASP N N 118.8 0.1 1 808 . 72 PHE CA C 63.01 0.1 1 809 . 72 PHE CB C 40.8 0.05 1 810 . 72 PHE CD1 C 131.16 0.05 1 811 . 72 PHE CD2 C 131.16 0.05 1 812 . 72 PHE CE1 C 131.95 0.05 1 813 . 72 PHE CE2 C 131.95 0.05 1 814 . 72 PHE C C 178.76 0.05 1 815 . 72 PHE CZ C 129.66 0.05 1 816 . 72 PHE HA H 3.98 0.02 1 817 . 72 PHE HB2 H 3.01 0.01 2 818 . 72 PHE HB3 H 3.21 0.01 2 819 . 72 PHE HD1 H 7.32 0.05 1 820 . 72 PHE HD2 H 7.32 0.05 1 821 . 72 PHE HE1 H 7.44 0.05 1 822 . 72 PHE HE2 H 7.44 0.05 1 823 . 72 PHE H H 8.42 0.01 1 824 . 72 PHE HZ H 7.32 0.05 1 825 . 72 PHE N N 118.96 0.07 1 826 . 73 GLN CA C 57.45 0.06 1 827 . 73 GLN CB C 28.43 0.1 1 828 . 73 GLN CG C 35.4 0.03 1 829 . 73 GLN C C 177.05 0.05 1 830 . 73 GLN HA H 4.96 0.02 1 831 . 73 GLN HB2 H 2.16 0.01 2 832 . 73 GLN HB3 H 2.21 0.01 2 833 . 73 GLN HE21 H 7.42 0.01 1 834 . 73 GLN HE22 H 6.89 0.05 1 835 . 73 GLN HG2 H 2.55 0.01 2 836 . 73 GLN HG3 H 2.39 0.01 2 837 . 73 GLN H H 8.45 0.01 1 838 . 73 GLN N N 116.73 0.07 1 839 . 73 GLN NE2 N 110.78 0.05 1 840 . 74 ARG CA C 58.18 0.04 1 841 . 74 ARG CB C 30.38 0.09 1 842 . 74 ARG CD C 43.37 0.05 1 843 . 74 ARG CG C 28.29 0.03 1 844 . 74 ARG C C 177.04 0.05 1 845 . 74 ARG HA H 4.16 0.02 1 846 . 74 ARG HB2 H 1.85 0.02 1 847 . 74 ARG HB3 H 1.85 0.02 1 848 . 74 ARG HD2 H 3.24 0.01 1 849 . 74 ARG HD3 H 3.24 0.01 1 850 . 74 ARG HG2 H 1.86 0.01 2 851 . 74 ARG HG3 H 1.63 0.01 2 852 . 74 ARG H H 7.27 0.05 1 853 . 74 ARG N N 117.01 0.09 1 854 . 75 LEU CA C 55.27 0.09 1 855 . 75 LEU CB C 43.67 0.03 1 856 . 75 LEU CD1 C 25.11 0.01 1 857 . 75 LEU CD2 C 22.53 0.03 1 858 . 75 LEU CG C 26.84 0.09 1 859 . 75 LEU C C 176.45 0.05 1 860 . 75 LEU HA H 4.26 0.01 1 861 . 75 LEU HB2 H 1.58 0.01 2 862 . 75 LEU HB3 H 1.07 0.01 2 863 . 75 LEU HD1 H 0.08 0.01 1 864 . 75 LEU HD2 H 0.43 0.01 1 865 . 75 LEU HG H 1.4 0.01 1 866 . 75 LEU H H 7.58 0.01 1 867 . 75 LEU N N 116.91 0.08 1 868 . 76 THR CA C 59.27 0.06 1 869 . 76 THR CB C 72.28 0.03 1 870 . 76 THR CG2 C 18.73 0.08 1 871 . 76 THR HA H 4.98 0.01 1 872 . 76 THR HB H 4.2 0.01 1 873 . 76 THR HG2 H 1.25 0.01 1 874 . 76 THR H H 8.18 0.01 1 875 . 76 THR N N 116.03 0.16 1 876 . 77 PRO CA C 63.11 0.49 1 877 . 77 PRO CB C 30.98 0.24 1 878 . 77 PRO C C 176.6 0.34 1 879 . 77 PRO HA H 4.47 0.05 1 880 . 77 PRO N N 133.76 0.05 1 881 . 78 SER CA C 61.6 0.28 1 882 . 78 SER CB C 62.7 0.44 1 883 . 78 SER C C 174.81 0.05 1 884 . 78 SER HB2 H 3.91 0.05 2 885 . 78 SER HB3 H 3.96 0.05 2 886 . 78 SER H H 8.01 0.01 1 887 . 78 SER N N 122.29 0.11 1 888 . 79 TYR CA C 59.6 0.04 1 889 . 79 TYR CB C 38.16 0.04 1 890 . 79 TYR CD1 C 133.71 0.05 1 891 . 79 TYR CD2 C 133.71 0.05 1 892 . 79 TYR CE1 C 118.64 0.05 1 893 . 79 TYR CE2 C 118.64 0.05 1 894 . 79 TYR C C 177.02 0.05 1 895 . 79 TYR HA H 4.37 0.01 1 896 . 79 TYR HB2 H 2.87 0.01 2 897 . 79 TYR HB3 H 3.14 0.02 2 898 . 79 TYR HD1 H 7.12 0.05 1 899 . 79 TYR HD2 H 7.12 0.05 1 900 . 79 TYR HE1 H 6.86 0.05 1 901 . 79 TYR HE2 H 6.86 0.05 1 902 . 79 TYR H H 7.89 0.02 1 903 . 79 TYR N N 118.85 0.08 1 904 . 80 ASN CA C 54.42 0.04 1 905 . 80 ASN CB C 38.42 0.04 1 906 . 80 ASN C C 176.86 0.05 1 907 . 80 ASN HA H 4.4 0.01 1 908 . 80 ASN HB2 H 2.33 0.01 2 909 . 80 ASN HB3 H 3.01 0.02 2 910 . 80 ASN HD21 H 7.46 0.05 1 911 . 80 ASN HD22 H 6.56 0.05 1 912 . 80 ASN H H 7.16 0.02 1 913 . 80 ASN N N 117.1 0.08 1 914 . 80 ASN ND2 N 110.79 0.04 1 915 . 81 ALA CA C 55.3 0.04 1 916 . 81 ALA CB C 19.1 0.06 1 917 . 81 ALA C C 177.73 0.05 1 918 . 81 ALA HA H 3.63 0.01 1 919 . 81 ALA HB H 1.43 0.01 1 920 . 81 ALA H H 8.24 0.01 1 921 . 81 ALA N N 122.7 0.09 1 922 . 82 ASP CA C 57.63 0.09 1 923 . 82 ASP CB C 40.52 0.03 1 924 . 82 ASP C C 179.02 0.05 1 925 . 82 ASP HA H 4.22 0.01 1 926 . 82 ASP HB2 H 2.61 0.01 2 927 . 82 ASP HB3 H 2.57 0.01 2 928 . 82 ASP H H 8.14 0.05 1 929 . 82 ASP N N 115.44 0.06 1 930 . 83 ILE CA C 63.92 0.05 1 931 . 83 ILE CB C 37.56 0.07 1 932 . 83 ILE CD1 C 12.26 0.03 1 933 . 83 ILE CG1 C 28.67 0.05 1 934 . 83 ILE CG2 C 17.17 0.05 1 935 . 83 ILE C C 178.22 0.05 1 936 . 83 ILE HA H 3.56 0.01 1 937 . 83 ILE HB H 1.66 0.01 1 938 . 83 ILE HD1 H 0.6 0.01 1 939 . 83 ILE HG12 H 0.95 0.01 2 940 . 83 ILE HG13 H 1.34 0.01 2 941 . 83 ILE HG2 H 0.33 0.01 1 942 . 83 ILE H H 7.06 0.01 1 943 . 83 ILE N N 120.5 0.11 1 944 . 84 LEU CA C 58.32 0.08 1 945 . 84 LEU CB C 41.68 0.04 1 946 . 84 LEU CD1 C 25.32 0.04 1 947 . 84 LEU CD2 C 22.17 0.06 1 948 . 84 LEU CG C 26.66 0.12 1 949 . 84 LEU C C 178.64 0.05 1 950 . 84 LEU HA H 4.02 0.01 1 951 . 84 LEU HB2 H 1.44 0.01 2 952 . 84 LEU HB3 H 1.59 0.05 2 953 . 84 LEU HD1 H 0.68 0.01 1 954 . 84 LEU HD2 H 0.39 0.01 1 955 . 84 LEU HG H 1.63 0.05 1 956 . 84 LEU H H 8.03 0.01 1 957 . 84 LEU N N 119.86 0.08 1 958 . 85 LEU CA C 58.21 0.1 1 959 . 85 LEU CB C 41.77 0.04 1 960 . 85 LEU CD1 C 24.94 0.03 1 961 . 85 LEU CD2 C 24.87 0.02 1 962 . 85 LEU CG C 27.26 0.05 1 963 . 85 LEU C C 179.48 0.05 1 964 . 85 LEU HA H 3.81 0.01 1 965 . 85 LEU HB2 H 1.36 0.02 2 966 . 85 LEU HB3 H 1.51 0.01 2 967 . 85 LEU HD1 H 0.74 0.05 1 968 . 85 LEU HD2 H 0.78 0.01 1 969 . 85 LEU HG H 1.11 0.05 1 970 . 85 LEU H H 8.22 0.01 1 971 . 85 LEU N N 117.61 0.11 1 972 . 86 SER CA C 61.81 0.18 1 973 . 86 SER CB C 62.62 0.23 1 974 . 86 SER C C 176.96 0.05 1 975 . 86 SER HA H 4.21 0.01 1 976 . 86 SER HB2 H 3.96 0.05 1 977 . 86 SER HB3 H 3.96 0.05 1 978 . 86 SER H H 7.76 0.01 1 979 . 86 SER N N 113.94 0.1 1 980 . 87 HIS CA C 61.5 0.06 1 981 . 87 HIS CB C 31.28 0.07 1 982 . 87 HIS CD2 C 119.97 0.05 1 983 . 87 HIS CE1 C 137.69 0.05 1 984 . 87 HIS C C 177.53 0.05 1 985 . 87 HIS HA H 4.53 0.01 1 986 . 87 HIS HB2 H 3.64 0.01 2 987 . 87 HIS HB3 H 3.41 0.04 2 988 . 87 HIS HD2 H 7.03 0.05 1 989 . 87 HIS HE1 H 7.71 0.05 1 990 . 87 HIS H H 8.08 0.02 1 991 . 87 HIS N N 122.88 0.25 1 992 . 88 LEU CA C 58.08 0.08 1 993 . 88 LEU CB C 41.96 0.03 1 994 . 88 LEU CD1 C 23.56 0.05 1 995 . 88 LEU CD2 C 25.3 0.01 1 996 . 88 LEU CG C 26.84 0.07 1 997 . 88 LEU C C 178.82 0.05 1 998 . 88 LEU HA H 3.85 0.01 1 999 . 88 LEU HB2 H 1.64 0.01 2 1000 . 88 LEU HB3 H 1.72 0.01 2 1001 . 88 LEU HD1 H 0.34 0.01 1 1002 . 88 LEU HD2 H 0.53 0.05 1 1003 . 88 LEU HG H 1.39 0.05 1 1004 . 88 LEU H H 8.51 0.01 1 1005 . 88 LEU N N 120.07 0.11 1 1006 . 89 HIS CA C 59.54 0.1 1 1007 . 89 HIS CB C 29.73 0.08 1 1008 . 89 HIS CD2 C 119.31 0.05 1 1009 . 89 HIS CE1 C 138.28 0.05 1 1010 . 89 HIS C C 177.5 0.05 1 1011 . 89 HIS HA H 4.14 0.01 1 1012 . 89 HIS HB2 H 3.18 0.02 1 1013 . 89 HIS HB3 H 3.18 0.02 1 1014 . 89 HIS HD2 H 6.91 0.01 1 1015 . 89 HIS HE1 H 7.94 0.02 1 1016 . 89 HIS H H 8.28 0.01 1 1017 . 89 HIS N N 116.47 0.1 1 1018 . 89 HIS ND1 N 210.26 0.05 1 1019 . 89 HIS NE2 N 179.59 0.11 1 1020 . 90 TYR CA C 60.72 0.08 1 1021 . 90 TYR CB C 37.78 0.04 1 1022 . 90 TYR CD1 C 133.34 0.05 1 1023 . 90 TYR CD2 C 133.34 0.05 1 1024 . 90 TYR CE1 C 118.41 0.05 1 1025 . 90 TYR CE2 C 118.41 0.05 1 1026 . 90 TYR C C 178.08 0.05 1 1027 . 90 TYR HA H 4.27 0.01 1 1028 . 90 TYR HB2 H 3.21 0.01 2 1029 . 90 TYR HB3 H 3.32 0.03 2 1030 . 90 TYR HD1 H 7.08 0.05 1 1031 . 90 TYR HD2 H 7.08 0.05 1 1032 . 90 TYR HE1 H 6.82 0.05 1 1033 . 90 TYR HE2 H 6.82 0.05 1 1034 . 90 TYR H H 7.8 0.01 1 1035 . 90 TYR N N 120.26 0.14 1 1036 . 91 LEU CA C 56.97 0.04 1 1037 . 91 LEU CB C 42.22 0.04 1 1038 . 91 LEU CD1 C 26.17 0.03 1 1039 . 91 LEU CD2 C 22.68 0.04 1 1040 . 91 LEU CG C 26.22 0.09 1 1041 . 91 LEU C C 178.94 0.05 1 1042 . 91 LEU HA H 3.87 0.02 1 1043 . 91 LEU HB2 H 1.8 0.01 2 1044 . 91 LEU HB3 H 1.27 0.02 2 1045 . 91 LEU HD1 H 0.86 0.01 1 1046 . 91 LEU HD2 H 0.88 0.01 1 1047 . 91 LEU HG H 1.71 0.01 1 1048 . 91 LEU H H 8.06 0.02 1 1049 . 91 LEU N N 119.37 0.1 1 1050 . 92 ARG CA C 57.68 0.07 1 1051 . 92 ARG CB C 31.03 0.04 1 1052 . 92 ARG CD C 43.73 0.04 1 1053 . 92 ARG CG C 27.39 0.02 1 1054 . 92 ARG C C 176.81 0.05 1 1055 . 92 ARG HA H 3.94 0.01 1 1056 . 92 ARG HB2 H 1.69 0.01 2 1057 . 92 ARG HB3 H 1.9 0.01 2 1058 . 92 ARG HD2 H 2.95 0.01 2 1059 . 92 ARG HD3 H 3.02 0.01 2 1060 . 92 ARG HG2 H 1.78 0.01 2 1061 . 92 ARG HG3 H 1.32 0.01 2 1062 . 92 ARG H H 7.73 0.01 1 1063 . 92 ARG N N 116.01 0.08 1 1064 . 93 GLU CA C 56.55 0.05 1 1065 . 93 GLU CB C 30.16 0.04 1 1066 . 93 GLU CG C 36.36 0.02 1 1067 . 93 GLU C C 176.31 0.02 1 1068 . 93 GLU HA H 4.18 0.01 1 1069 . 93 GLU HB2 H 1.83 0.01 2 1070 . 93 GLU HB3 H 1.98 0.01 2 1071 . 93 GLU HG2 H 2.12 0.01 1 1072 . 93 GLU HG3 H 2.12 0.01 1 1073 . 93 GLU H H 7.65 0.02 1 1074 . 93 GLU N N 118.44 0.12 1 1075 . 94 THR CA C 60.23 0.05 1 1076 . 94 THR CB C 69.91 0.18 1 1077 . 94 THR CG2 C 21.2 0.06 1 1078 . 94 THR HA H 4.4 0.01 1 1079 . 94 THR HB H 3.92 0.01 1 1080 . 94 THR HG2 H 1.12 0.01 1 1081 . 94 THR H H 7.71 0.01 1 1082 . 94 THR N N 117.62 0.11 1 1083 . 95 PRO CA C 63.07 0.1 1 1084 . 95 PRO CB C 31.95 0.05 1 1085 . 95 PRO CD C 50.98 0.05 1 1086 . 95 PRO CG C 27.36 0.01 1 1087 . 95 PRO C C 176.51 0.05 1 1088 . 95 PRO HA H 4.38 0.05 1 1089 . 95 PRO N N 139.07 0.02 1 1090 . 96 LEU CA C 52.89 0.05 1 1091 . 96 LEU CB C 41.61 0.06 1 1092 . 96 LEU CD1 C 25.39 0.08 1 1093 . 96 LEU CD2 C 23.49 0.07 1 1094 . 96 LEU CG C 26.93 0.08 1 1095 . 96 LEU HA H 4.52 0.01 1 1096 . 96 LEU HB2 H 1.55 0.01 1 1097 . 96 LEU HB3 H 1.55 0.01 1 1098 . 96 LEU HD1 H 0.9 0.01 1 1099 . 96 LEU HD2 H 0.86 0.01 1 1100 . 96 LEU HG H 1.67 0.01 1 1101 . 96 LEU H H 8.18 0.01 1 1102 . 96 LEU N N 124.36 0.19 1 1103 . 97 PRO N N 140.82 0.05 1 stop_ save_