data_6469 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the HMG-box domain in the SSRP1 subunit of FACT ; _BMRB_accession_number 6469 _BMRB_flat_file_name bmr6469.str _Entry_type original _Submission_date 2005-01-21 _Accession_date 2005-01-21 _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 Kasai Nobuyuki . . 2 Tsunaka Yasuo . . 3 Ohki Izuru . . 4 Hirose Susumu . . 5 Morikawa Kosuke . . 6 Tate Shin-ichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 475 "13C chemical shifts" 305 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-07-25 original author . stop_ _Original_release_date 2005-07-25 save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of the HMG-box domain in the SSRP1 subunit of FACT' _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 Kasai Nobuyuki . . 2 Tsunaka Yasuo . . 3 Ohki Izuru . . 4 Hirose Susumu . . 5 Morikawa Kosuke . . 6 Tate Shin-ichi . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 32 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 83 _Page_last 88 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_FACT-HMG _Saveframe_category molecular_system _Mol_system_name 'FACT HMG' _Abbreviation_common 'FACT HMG' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FACT-HMG polypeptide' $FACT-HMG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FACT-HMG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FACT-HMG _Abbreviation_common FACT-HMG _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; GSHMPKRATTAFMLWLNDTR ESIKRENPGIKVTEIAKKGG EMWKELKDKSKWEDAAAKDK QRYHDEMRNYKPEA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 PRO 6 LYS 7 ARG 8 ALA 9 THR 10 THR 11 ALA 12 PHE 13 MET 14 LEU 15 TRP 16 LEU 17 ASN 18 ASP 19 THR 20 ARG 21 GLU 22 SER 23 ILE 24 LYS 25 ARG 26 GLU 27 ASN 28 PRO 29 GLY 30 ILE 31 LYS 32 VAL 33 THR 34 GLU 35 ILE 36 ALA 37 LYS 38 LYS 39 GLY 40 GLY 41 GLU 42 MET 43 TRP 44 LYS 45 GLU 46 LEU 47 LYS 48 ASP 49 LYS 50 SER 51 LYS 52 TRP 53 GLU 54 ASP 55 ALA 56 ALA 57 ALA 58 LYS 59 ASP 60 LYS 61 GLN 62 ARG 63 TYR 64 HIS 65 ASP 66 GLU 67 MET 68 ARG 69 ASN 70 TYR 71 LYS 72 PRO 73 GLU 74 ALA 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 1WXL "Solution Structure Of The Hmg-Box Domain In The Ssrp1 Subunit Of Fact" 98.65 73 100.00 100.00 4.53e-45 EMBL CAA48471 "SSRP1 [Drosophila melanogaster]" 98.65 723 97.26 97.26 1.35e-39 GB AAA28914 "single-stranded recognition protein [Drosophila melanogaster]" 91.89 723 98.53 98.53 6.15e-37 GB AAF47064 "structure specific recognition protein [Drosophila melanogaster]" 98.65 723 97.26 97.26 1.35e-39 GB AAO45187 "SD06504p [Drosophila melanogaster]" 98.65 723 97.26 97.26 1.35e-39 GB ACH92404 "FI07619p [Drosophila melanogaster]" 98.65 723 97.26 97.26 1.35e-39 GB EDV56865 "GG19998 [Drosophila erecta]" 94.59 724 98.57 100.00 5.52e-39 REF NP_523830 "structure specific recognition protein [Drosophila melanogaster]" 98.65 723 97.26 97.26 1.35e-39 REF XP_001976465 "GG19998 [Drosophila erecta]" 94.59 724 98.57 100.00 5.52e-39 REF XP_002082847 "GD25013 [Drosophila simulans]" 98.65 689 97.26 97.26 9.40e-40 REF XP_002092681 "GE11532 [Drosophila yakuba]" 94.59 726 98.57 100.00 5.78e-39 SP Q05344 "RecName: Full=FACT complex subunit Ssrp1; AltName: Full=Chorion-factor 5; AltName: Full=Facilitates chromatin transcription com" 98.65 723 97.26 97.26 1.35e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FACT-HMG 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $FACT-HMG 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FACT-HMG 2.2 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_750 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_HBHA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label $sample_1 save_ save_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_CCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-TOCSY _Sample_label $sample_1 save_ save_CCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-COSY _Sample_label $sample_1 save_ save_15N-edited_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _Sample_label $sample_1 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 HBHA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_normal _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.2 0.1 pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_ref _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 _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $citation $citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.10132905 $citation $citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.25144952 $citation $citation 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_cs _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_normal _Chem_shift_reference_set_label $ref _Mol_system_component_name 'FACT-HMG polypeptide' _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 GLY CA C 43.446 0.2 1 2 . 1 GLY HA2 H 3.896 0.02 1 3 . 1 GLY HA3 H 3.896 0.02 1 4 . 1 GLY C C 170.348 0.2 1 5 . 2 SER H H 8.723 0.02 1 6 . 2 SER N N 115.632 0.2 1 7 . 2 SER CA C 58.232 0.2 1 8 . 2 SER HA H 4.534 0.02 1 9 . 2 SER C C 174.327 0.2 1 10 . 2 SER CB C 64.120 0.2 1 11 . 2 SER HB2 H 3.878 0.02 2 12 . 2 SER HB3 H 3.839 0.02 2 13 . 3 HIS H H 8.677 0.02 1 14 . 3 HIS N N 120.732 0.2 1 15 . 3 HIS CA C 54.926 0.2 1 16 . 3 HIS HA H 4.782 0.02 1 17 . 3 HIS C C 173.855 0.2 1 18 . 3 HIS CB C 29.362 0.2 1 19 . 3 HIS HB2 H 3.246 0.02 2 20 . 3 HIS HB3 H 3.136 0.02 2 21 . 3 HIS HD2 H 8.519 0.02 1 22 . 3 HIS HE1 H 7.280 0.02 1 23 . 4 MET H H 8.476 0.02 1 24 . 4 MET N N 123.882 0.2 1 25 . 4 MET CA C 53.853 0.2 1 26 . 4 MET HA H 4.121 0.02 1 27 . 4 MET CB C 31.730 0.2 1 28 . 4 MET HB2 H 2.432 0.02 1 29 . 4 MET HB3 H 2.432 0.02 1 30 . 4 MET CG C 32.541 0.2 1 31 . 4 MET HG2 H 1.900 0.02 2 32 . 4 MET HG3 H 1.844 0.02 2 33 . 4 MET CE C 16.992 0.2 1 34 . 4 MET HE H 2.049 0.02 1 35 . 5 PRO CA C 62.870 0.2 1 36 . 5 PRO HA H 4.280 0.02 1 37 . 5 PRO C C 175.913 0.2 1 38 . 5 PRO CB C 32.100 0.2 1 39 . 5 PRO HB2 H 2.367 0.02 2 40 . 5 PRO HB3 H 1.625 0.02 2 41 . 5 PRO CG C 27.938 0.2 1 42 . 5 PRO HG2 H 1.663 0.02 2 43 . 5 PRO HG3 H 1.614 0.02 2 44 . 5 PRO CD C 50.945 0.2 1 45 . 5 PRO HD2 H 3.400 0.02 2 46 . 5 PRO HD3 H 3.252 0.02 2 47 . 6 LYS H H 8.849 0.02 1 48 . 6 LYS N N 123.827 0.2 1 49 . 6 LYS CA C 56.412 0.2 1 50 . 6 LYS HA H 4.178 0.02 1 51 . 6 LYS C C 177.529 0.2 1 52 . 6 LYS CB C 32.870 0.2 1 53 . 6 LYS HB2 H 1.745 0.02 1 54 . 6 LYS HB3 H 1.745 0.02 1 55 . 6 LYS CG C 24.737 0.2 1 56 . 6 LYS HG2 H 1.511 0.02 1 57 . 6 LYS HG3 H 1.511 0.02 1 58 . 6 LYS CD C 29.380 0.2 1 59 . 6 LYS HD2 H 1.669 0.02 1 60 . 6 LYS HD3 H 1.669 0.02 1 61 . 6 LYS CE C 42.136 0.2 1 62 . 6 LYS HE2 H 2.970 0.02 1 63 . 6 LYS HE3 H 2.970 0.02 1 64 . 7 ARG H H 8.458 0.02 1 65 . 7 ARG N N 124.006 0.2 1 66 . 7 ARG CA C 56.561 0.2 1 67 . 7 ARG HA H 3.647 0.02 1 68 . 7 ARG C C 176.013 0.2 1 69 . 7 ARG CB C 30.379 0.2 1 70 . 7 ARG HB2 H 1.650 0.02 2 71 . 7 ARG HB3 H 1.606 0.02 2 72 . 7 ARG CG C 27.340 0.2 1 73 . 7 ARG HG2 H 1.605 0.02 2 74 . 7 ARG HG3 H 1.554 0.02 2 75 . 7 ARG CD C 43.253 0.2 1 76 . 7 ARG HD2 H 3.111 0.02 1 77 . 7 ARG HD3 H 3.111 0.02 1 78 . 7 ARG NE N 84.790 0.2 1 79 . 7 ARG HE H 7.139 0.02 1 80 . 8 ALA H H 7.705 0.02 1 81 . 8 ALA N N 124.320 0.2 1 82 . 8 ALA CA C 51.863 0.2 1 83 . 8 ALA HA H 4.214 0.02 1 84 . 8 ALA C C 177.632 0.2 1 85 . 8 ALA CB C 18.720 0.2 1 86 . 8 ALA HB H 1.220 0.02 1 87 . 9 THR H H 8.762 0.02 1 88 . 9 THR N N 118.942 0.2 1 89 . 9 THR CA C 61.530 0.2 1 90 . 9 THR HA H 4.442 0.02 1 91 . 9 THR C C 174.229 0.2 1 92 . 9 THR CB C 69.752 0.2 1 93 . 9 THR HB H 3.943 0.02 1 94 . 9 THR CG2 C 21.424 0.2 1 95 . 9 THR HG2 H 1.275 0.02 1 96 . 10 THR H H 8.053 0.02 1 97 . 10 THR N N 114.387 0.2 1 98 . 10 THR CA C 60.672 0.2 1 99 . 10 THR HA H 4.408 0.02 1 100 . 10 THR C C 174.600 0.2 1 101 . 10 THR CB C 71.226 0.2 1 102 . 10 THR HB H 4.669 0.02 1 103 . 10 THR CG2 C 22.209 0.2 1 104 . 10 THR HG2 H 1.315 0.02 1 105 . 11 ALA H H 8.982 0.02 1 106 . 11 ALA N N 123.787 0.2 1 107 . 11 ALA CA C 55.893 0.2 1 108 . 11 ALA HA H 4.039 0.02 1 109 . 11 ALA C C 177.979 0.2 1 110 . 11 ALA CB C 18.667 0.2 1 111 . 11 ALA HB H 1.664 0.02 1 112 . 12 PHE H H 8.315 0.02 1 113 . 12 PHE N N 115.537 0.2 1 114 . 12 PHE CA C 59.559 0.2 1 115 . 12 PHE HA H 2.412 0.02 1 116 . 12 PHE C C 175.921 0.2 1 117 . 12 PHE CB C 38.742 0.2 1 118 . 12 PHE HB2 H 2.230 0.02 1 119 . 12 PHE HB3 H 2.230 0.02 1 120 . 12 PHE HD1 H 6.346 0.02 1 121 . 12 PHE HD2 H 6.346 0.02 1 122 . 12 PHE HE1 H 7.127 0.02 1 123 . 12 PHE HE2 H 7.127 0.02 1 124 . 12 PHE HZ H 7.280 0.02 1 125 . 13 MET H H 7.265 0.02 1 126 . 13 MET N N 116.474 0.2 1 127 . 13 MET CA C 57.158 0.2 1 128 . 13 MET HA H 3.720 0.02 1 129 . 13 MET C C 179.261 0.2 1 130 . 13 MET CB C 31.384 0.2 1 131 . 13 MET HB2 H 2.079 0.02 2 132 . 13 MET HB3 H 1.821 0.02 2 133 . 13 MET CG C 32.888 0.2 1 134 . 13 MET HG2 H 2.622 0.02 2 135 . 13 MET HG3 H 2.441 0.02 2 136 . 13 MET CE C 16.593 0.2 1 137 . 13 MET HE H 2.004 0.02 1 138 . 14 LEU H H 8.041 0.02 1 139 . 14 LEU N N 121.089 0.2 1 140 . 14 LEU CA C 57.973 0.2 1 141 . 14 LEU HA H 3.999 0.02 1 142 . 14 LEU C C 179.414 0.2 1 143 . 14 LEU CB C 42.118 0.2 1 144 . 14 LEU HB2 H 2.260 0.02 2 145 . 14 LEU HB3 H 1.788 0.02 2 146 . 14 LEU CG C 26.380 0.2 1 147 . 14 LEU CD1 C 26.073 0.2 1 148 . 14 LEU HD1 H 0.945 0.02 1 149 . 14 LEU CD2 C 22.596 0.2 1 150 . 14 LEU HD2 H 0.893 0.02 1 151 . 14 LEU HG H 1.823 0.02 1 152 . 15 TRP H H 8.196 0.02 1 153 . 15 TRP N N 123.651 0.2 1 154 . 15 TRP CA C 61.600 0.2 1 155 . 15 TRP HA H 4.439 0.02 1 156 . 15 TRP C C 179.147 0.2 1 157 . 15 TRP CB C 28.441 0.2 1 158 . 15 TRP HB2 H 2.541 0.02 2 159 . 15 TRP HB3 H 1.937 0.02 2 160 . 15 TRP HD1 H 7.376 0.02 1 161 . 15 TRP NE1 N 131.640 0.2 1 162 . 15 TRP HE1 H 10.019 0.02 1 163 . 15 TRP HE3 H 6.835 0.02 1 164 . 15 TRP HZ2 H 7.421 0.02 1 165 . 15 TRP HZ3 H 6.731 0.02 1 166 . 15 TRP HH2 H 7.388 0.02 1 167 . 16 LEU H H 8.961 0.02 1 168 . 16 LEU N N 124.181 0.2 1 169 . 16 LEU CA C 57.377 0.2 1 170 . 16 LEU HA H 2.918 0.02 1 171 . 16 LEU C C 178.805 0.2 1 172 . 16 LEU CB C 40.484 0.2 1 173 . 16 LEU HB2 H 1.326 0.02 2 174 . 16 LEU HB3 H 0.573 0.02 2 175 . 16 LEU CG C 26.660 0.2 1 176 . 16 LEU CD1 C 23.724 0.2 1 177 . 16 LEU HD1 H 0.574 0.02 1 178 . 16 LEU CD2 C 25.833 0.2 1 179 . 16 LEU HD2 H 0.685 0.02 1 180 . 16 LEU HG H 1.203 0.02 1 181 . 17 ASN H H 7.805 0.02 1 182 . 17 ASN N N 116.625 0.2 1 183 . 17 ASN CA C 55.939 0.2 1 184 . 17 ASN HA H 4.218 0.02 1 185 . 17 ASN C C 177.757 0.2 1 186 . 17 ASN CB C 37.783 0.2 1 187 . 17 ASN HB2 H 2.802 0.02 1 188 . 17 ASN HB3 H 2.802 0.02 1 189 . 17 ASN ND2 N 112.060 0.2 1 190 . 17 ASN HD21 H 6.846 0.02 2 191 . 17 ASN HD22 H 7.653 0.02 2 192 . 18 ASP H H 7.197 0.02 1 193 . 18 ASP N N 118.759 0.2 1 194 . 18 ASP CA C 56.314 0.2 1 195 . 18 ASP HA H 4.527 0.02 1 196 . 18 ASP C C 177.816 0.2 1 197 . 18 ASP CB C 41.753 0.2 1 198 . 18 ASP HB2 H 2.704 0.02 1 199 . 18 ASP HB3 H 2.704 0.02 1 200 . 19 THR H H 7.432 0.02 1 201 . 19 THR N N 114.268 0.2 1 202 . 19 THR CA C 63.318 0.2 1 203 . 19 THR HA H 4.045 0.02 1 204 . 19 THR C C 175.098 0.2 1 205 . 19 THR CB C 69.244 0.2 1 206 . 19 THR HB H 2.497 0.02 1 207 . 19 THR CG2 C 21.859 0.2 1 208 . 19 THR HG2 H 0.833 0.02 1 209 . 20 ARG H H 8.142 0.02 1 210 . 20 ARG N N 124.146 0.2 1 211 . 20 ARG CA C 60.806 0.2 1 212 . 20 ARG HA H 3.505 0.02 1 213 . 20 ARG C C 177.095 0.2 1 214 . 20 ARG CB C 29.865 0.2 1 215 . 20 ARG HB2 H 1.874 0.02 2 216 . 20 ARG HB3 H 1.674 0.02 2 217 . 20 ARG CG C 27.451 0.2 1 218 . 20 ARG HG2 H 1.481 0.02 1 219 . 20 ARG HG3 H 1.481 0.02 1 220 . 20 ARG CD C 43.327 0.2 1 221 . 20 ARG HD2 H 3.200 0.02 2 222 . 20 ARG HD3 H 3.165 0.02 2 223 . 20 ARG NE N 84.011 0.2 1 224 . 20 ARG HE H 7.268 0.02 1 225 . 21 GLU H H 8.522 0.02 1 226 . 21 GLU N N 117.435 0.2 1 227 . 21 GLU CA C 59.386 0.2 1 228 . 21 GLU HA H 3.974 0.02 1 229 . 21 GLU C C 179.182 0.2 1 230 . 21 GLU CB C 28.276 0.2 1 231 . 21 GLU HB2 H 1.984 0.02 2 232 . 21 GLU HB3 H 1.946 0.02 2 233 . 21 GLU CG C 36.087 0.2 1 234 . 21 GLU HG2 H 2.320 0.02 2 235 . 21 GLU HG3 H 2.269 0.02 2 236 . 22 SER H H 7.966 0.02 1 237 . 22 SER N N 117.645 0.2 1 238 . 22 SER CA C 61.647 0.2 1 239 . 22 SER HA H 4.158 0.02 1 240 . 22 SER C C 176.221 0.2 1 241 . 22 SER CB C 62.490 0.2 1 242 . 22 SER HB2 H 3.937 0.02 1 243 . 22 SER HB3 H 3.937 0.02 1 244 . 23 ILE H H 7.900 0.02 1 245 . 23 ILE N N 122.464 0.2 1 246 . 23 ILE CA C 65.872 0.2 1 247 . 23 ILE HA H 3.505 0.02 1 248 . 23 ILE C C 179.035 0.2 1 249 . 23 ILE CB C 37.865 0.2 1 250 . 23 ILE HB H 1.801 0.02 1 251 . 23 ILE CG2 C 17.859 0.2 1 252 . 23 ILE HG2 H 0.852 0.02 1 253 . 23 ILE CG1 C 29.177 0.2 1 254 . 23 ILE HG12 H 1.607 0.02 2 255 . 23 ILE HG13 H 0.813 0.02 2 256 . 23 ILE CD1 C 13.589 0.2 1 257 . 23 ILE HD1 H 0.602 0.02 1 258 . 24 LYS H H 7.944 0.02 1 259 . 24 LYS N N 119.020 0.2 1 260 . 24 LYS CA C 59.749 0.2 1 261 . 24 LYS HA H 3.850 0.02 1 262 . 24 LYS C C 178.642 0.2 1 263 . 24 LYS CB C 32.293 0.2 1 264 . 24 LYS HB2 H 1.887 0.02 2 265 . 24 LYS HB3 H 1.743 0.02 2 266 . 24 LYS CG C 25.440 0.2 1 267 . 24 LYS HG2 H 1.521 0.02 2 268 . 24 LYS HG3 H 1.284 0.02 2 269 . 24 LYS CD C 29.607 0.2 1 270 . 24 LYS HD2 H 1.648 0.02 2 271 . 24 LYS HD3 H 1.560 0.02 2 272 . 24 LYS CE C 41.585 0.2 1 273 . 24 LYS HE2 H 2.904 0.02 2 274 . 24 LYS HE3 H 2.854 0.02 2 275 . 25 ARG H H 7.911 0.02 1 276 . 25 ARG N N 118.782 0.2 1 277 . 25 ARG CA C 59.085 0.2 1 278 . 25 ARG HA H 3.957 0.02 1 279 . 25 ARG C C 178.484 0.2 1 280 . 25 ARG CB C 30.463 0.2 1 281 . 25 ARG HB2 H 1.919 0.02 1 282 . 25 ARG HB3 H 1.919 0.02 1 283 . 25 ARG CG C 27.607 0.2 1 284 . 25 ARG HG2 H 1.742 0.02 2 285 . 25 ARG HG3 H 1.585 0.02 2 286 . 25 ARG CD C 43.405 0.2 1 287 . 25 ARG HD2 H 3.222 0.02 1 288 . 25 ARG HD3 H 3.222 0.02 1 289 . 25 ARG NE N 84.486 0.2 1 290 . 25 ARG HE H 7.404 0.02 1 291 . 26 GLU H H 7.869 0.02 1 292 . 26 GLU N N 114.869 0.2 1 293 . 26 GLU CA C 56.882 0.2 1 294 . 26 GLU HA H 4.163 0.02 1 295 . 26 GLU C C 175.668 0.2 1 296 . 26 GLU CB C 30.286 0.2 1 297 . 26 GLU HB2 H 2.144 0.02 2 298 . 26 GLU HB3 H 1.892 0.02 2 299 . 26 GLU CG C 36.365 0.2 1 300 . 26 GLU HG2 H 2.478 0.02 2 301 . 26 GLU HG3 H 2.342 0.02 2 302 . 27 ASN H H 7.268 0.02 1 303 . 27 ASN N N 116.805 0.2 1 304 . 27 ASN CA C 50.941 0.2 1 305 . 27 ASN HA H 5.106 0.02 1 306 . 27 ASN CB C 40.652 0.2 1 307 . 27 ASN HB2 H 2.732 0.02 2 308 . 27 ASN HB3 H 2.420 0.02 2 309 . 27 ASN ND2 N 117.849 0.2 1 310 . 27 ASN HD21 H 7.530 0.02 2 311 . 27 ASN HD22 H 8.293 0.02 2 312 . 28 PRO CA C 64.277 0.2 1 313 . 28 PRO HA H 4.389 0.02 1 314 . 28 PRO C C 178.697 0.2 1 315 . 28 PRO CB C 31.373 0.2 1 316 . 28 PRO HB2 H 2.267 0.02 2 317 . 28 PRO HB3 H 1.903 0.02 2 318 . 28 PRO CG C 27.723 0.2 1 319 . 28 PRO HG2 H 2.060 0.02 2 320 . 28 PRO HG3 H 1.976 0.02 2 321 . 28 PRO CD C 49.928 0.2 1 322 . 28 PRO HD2 H 3.567 0.02 2 323 . 28 PRO HD3 H 3.415 0.02 2 324 . 29 GLY H H 8.770 0.02 1 325 . 29 GLY N N 111.901 0.2 1 326 . 29 GLY CA C 45.229 0.2 1 327 . 29 GLY HA2 H 4.059 0.02 2 328 . 29 GLY HA3 H 3.779 0.02 2 329 . 29 GLY C C 175.005 0.2 1 330 . 30 ILE H H 7.885 0.02 1 331 . 30 ILE N N 122.241 0.2 1 332 . 30 ILE CA C 62.274 0.2 1 333 . 30 ILE HA H 4.055 0.02 1 334 . 30 ILE C C 174.835 0.2 1 335 . 30 ILE CB C 38.222 0.2 1 336 . 30 ILE HB H 2.053 0.02 1 337 . 30 ILE CG2 C 16.515 0.2 1 338 . 30 ILE HG2 H 0.875 0.02 1 339 . 30 ILE CG1 C 28.932 0.2 1 340 . 30 ILE HG12 H 1.642 0.02 2 341 . 30 ILE HG13 H 1.450 0.02 2 342 . 30 ILE CD1 C 13.975 0.2 1 343 . 30 ILE HD1 H 0.673 0.02 1 344 . 31 LYS H H 8.523 0.02 1 345 . 31 LYS N N 126.327 0.2 1 346 . 31 LYS CA C 55.947 0.2 1 347 . 31 LYS HA H 4.446 0.02 1 348 . 31 LYS C C 179.433 0.2 1 349 . 31 LYS CB C 33.901 0.2 1 350 . 31 LYS HB2 H 2.016 0.02 2 351 . 31 LYS HB3 H 1.641 0.02 2 352 . 31 LYS CG C 25.491 0.2 1 353 . 31 LYS HG2 H 1.638 0.02 2 354 . 31 LYS HG3 H 1.525 0.02 2 355 . 31 LYS CD C 29.077 0.2 1 356 . 31 LYS HD2 H 1.706 0.02 2 357 . 31 LYS HD3 H 1.633 0.02 2 358 . 31 LYS CE C 42.160 0.2 1 359 . 32 VAL H H 8.786 0.02 1 360 . 32 VAL N N 121.394 0.2 1 361 . 32 VAL CA C 66.431 0.2 1 362 . 32 VAL HA H 3.752 0.02 1 363 . 32 VAL C C 178.413 0.2 1 364 . 32 VAL CB C 31.596 0.2 1 365 . 32 VAL HB H 2.185 0.02 1 366 . 32 VAL CG1 C 20.880 0.2 1 367 . 32 VAL HG1 H 1.028 0.02 1 368 . 32 VAL CG2 C 21.550 0.2 1 369 . 32 VAL HG2 H 1.075 0.02 1 370 . 33 THR H H 7.572 0.02 1 371 . 33 THR N N 109.228 0.2 1 372 . 33 THR CA C 63.646 0.2 1 373 . 33 THR HA H 4.149 0.02 1 374 . 33 THR C C 176.133 0.2 1 375 . 33 THR CB C 68.262 0.2 1 376 . 33 THR HB H 4.349 0.02 1 377 . 33 THR CG2 C 22.654 0.2 1 378 . 33 THR HG2 H 1.299 0.02 1 379 . 34 GLU H H 7.600 0.02 1 380 . 34 GLU N N 120.621 0.2 1 381 . 34 GLU CA C 56.842 0.2 1 382 . 34 GLU HA H 4.389 0.02 1 383 . 34 GLU C C 177.893 0.2 1 384 . 34 GLU CB C 30.357 0.2 1 385 . 34 GLU HB2 H 2.209 0.02 1 386 . 34 GLU HB3 H 2.209 0.02 1 387 . 34 GLU CG C 36.765 0.2 1 388 . 34 GLU HG2 H 2.307 0.02 2 389 . 34 GLU HG3 H 2.251 0.02 2 390 . 35 ILE H H 7.595 0.02 1 391 . 35 ILE N N 122.353 0.2 1 392 . 35 ILE CA C 66.090 0.2 1 393 . 35 ILE HA H 3.530 0.02 1 394 . 35 ILE C C 177.371 0.2 1 395 . 35 ILE CB C 37.637 0.2 1 396 . 35 ILE HB H 1.935 0.02 1 397 . 35 ILE CG2 C 17.128 0.2 1 398 . 35 ILE HG2 H 0.819 0.02 1 399 . 35 ILE CG1 C 29.895 0.2 1 400 . 35 ILE HG12 H 1.862 0.02 1 401 . 35 ILE HG13 H 1.862 0.02 1 402 . 35 ILE CD1 C 13.491 0.2 1 403 . 35 ILE HD1 H 0.815 0.02 1 404 . 36 ALA H H 8.304 0.02 1 405 . 36 ALA N N 120.575 0.2 1 406 . 36 ALA CA C 55.571 0.2 1 407 . 36 ALA HA H 4.130 0.02 1 408 . 36 ALA C C 180.588 0.2 1 409 . 36 ALA CB C 17.552 0.2 1 410 . 36 ALA HB H 1.474 0.02 1 411 . 37 LYS H H 7.657 0.02 1 412 . 37 LYS N N 120.854 0.2 1 413 . 37 LYS CA C 59.407 0.2 1 414 . 37 LYS HA H 4.107 0.02 1 415 . 37 LYS C C 179.175 0.2 1 416 . 37 LYS CB C 32.458 0.2 1 417 . 37 LYS HB2 H 1.941 0.02 1 418 . 37 LYS HB3 H 1.941 0.02 1 419 . 37 LYS CG C 24.872 0.2 1 420 . 37 LYS HG2 H 1.527 0.02 2 421 . 37 LYS HG3 H 1.410 0.02 2 422 . 37 LYS CD C 29.332 0.2 1 423 . 37 LYS HD2 H 1.717 0.02 1 424 . 37 LYS HD3 H 1.717 0.02 1 425 . 37 LYS CE C 42.060 0.2 1 426 . 37 LYS HE2 H 2.973 0.02 1 427 . 37 LYS HE3 H 2.973 0.02 1 428 . 38 LYS H H 8.227 0.02 1 429 . 38 LYS N N 121.664 0.2 1 430 . 38 LYS CA C 58.220 0.2 1 431 . 38 LYS HA H 4.242 0.02 1 432 . 38 LYS C C 179.577 0.2 1 433 . 38 LYS CB C 31.472 0.2 1 434 . 38 LYS HB2 H 1.956 0.02 2 435 . 38 LYS HB3 H 1.874 0.02 2 436 . 38 LYS CG C 24.832 0.2 1 437 . 38 LYS HG2 H 1.482 0.02 2 438 . 38 LYS HG3 H 1.421 0.02 2 439 . 38 LYS CD C 27.894 0.2 1 440 . 38 LYS HD2 H 1.746 0.02 2 441 . 38 LYS HD3 H 1.706 0.02 2 442 . 38 LYS CE C 41.848 0.2 1 443 . 38 LYS HE2 H 2.964 0.02 2 444 . 38 LYS HE3 H 2.898 0.02 2 445 . 39 GLY H H 9.299 0.02 1 446 . 39 GLY N N 106.448 0.2 1 447 . 39 GLY CA C 47.364 0.2 1 448 . 39 GLY HA2 H 4.388 0.02 2 449 . 39 GLY HA3 H 3.908 0.02 2 450 . 39 GLY C C 175.385 0.2 1 451 . 40 GLY H H 8.586 0.02 1 452 . 40 GLY N N 109.751 0.2 1 453 . 40 GLY CA C 47.777 0.2 1 454 . 40 GLY HA2 H 3.907 0.02 2 455 . 40 GLY HA3 H 3.685 0.02 2 456 . 40 GLY C C 176.276 0.2 1 457 . 41 GLU H H 7.586 0.02 1 458 . 41 GLU N N 122.034 0.2 1 459 . 41 GLU CA C 59.078 0.2 1 460 . 41 GLU HA H 4.078 0.02 1 461 . 41 GLU C C 179.124 0.2 1 462 . 41 GLU CB C 29.363 0.2 1 463 . 41 GLU HB2 H 2.324 0.02 2 464 . 41 GLU HB3 H 2.129 0.02 2 465 . 41 GLU CG C 35.922 0.2 1 466 . 41 GLU HG2 H 2.491 0.02 2 467 . 41 GLU HG3 H 2.310 0.02 2 468 . 42 MET H H 8.089 0.02 1 469 . 42 MET N N 119.736 0.2 1 470 . 42 MET CA C 58.809 0.2 1 471 . 42 MET HA H 4.053 0.02 1 472 . 42 MET C C 179.293 0.2 1 473 . 42 MET CB C 34.863 0.2 1 474 . 42 MET HB2 H 2.650 0.02 2 475 . 42 MET HB3 H 2.553 0.02 2 476 . 42 MET CG C 31.422 0.2 1 477 . 42 MET HG2 H 2.818 0.02 2 478 . 42 MET HG3 H 2.749 0.02 2 479 . 42 MET CE C 16.174 0.2 1 480 . 42 MET HE H 2.257 0.02 1 481 . 43 TRP H H 8.921 0.02 1 482 . 43 TRP N N 121.771 0.2 1 483 . 43 TRP CA C 59.238 0.2 1 484 . 43 TRP HA H 3.501 0.02 1 485 . 43 TRP C C 177.577 0.2 1 486 . 43 TRP CB C 30.190 0.2 1 487 . 43 TRP HB2 H 2.965 0.02 2 488 . 43 TRP HB3 H 2.756 0.02 2 489 . 43 TRP HD1 H 6.919 0.02 1 490 . 43 TRP NE1 N 128.156 0.2 1 491 . 43 TRP HE1 H 10.112 0.02 1 492 . 43 TRP HE3 H 5.682 0.02 1 493 . 43 TRP HZ2 H 7.495 0.02 1 494 . 43 TRP HZ3 H 6.423 0.02 1 495 . 43 TRP HH2 H 7.095 0.02 1 496 . 44 LYS H H 7.338 0.02 1 497 . 44 LYS N N 116.155 0.2 1 498 . 44 LYS CA C 59.266 0.2 1 499 . 44 LYS HA H 3.685 0.02 1 500 . 44 LYS C C 178.086 0.2 1 501 . 44 LYS CB C 32.411 0.2 1 502 . 44 LYS HB2 H 1.858 0.02 1 503 . 44 LYS HB3 H 1.858 0.02 1 504 . 44 LYS CG C 24.957 0.2 1 505 . 44 LYS HG2 H 1.530 0.02 2 506 . 44 LYS HG3 H 1.388 0.02 2 507 . 44 LYS CD C 29.477 0.2 1 508 . 44 LYS HD2 H 1.655 0.02 1 509 . 44 LYS HD3 H 1.655 0.02 1 510 . 44 LYS CE C 41.987 0.2 1 511 . 44 LYS HE2 H 2.927 0.02 1 512 . 44 LYS HE3 H 2.927 0.02 1 513 . 45 GLU H H 6.888 0.02 1 514 . 45 GLU N N 114.191 0.2 1 515 . 45 GLU CA C 55.661 0.2 1 516 . 45 GLU HA H 4.137 0.02 1 517 . 45 GLU C C 175.849 0.2 1 518 . 45 GLU CB C 30.240 0.2 1 519 . 45 GLU HB2 H 2.165 0.02 2 520 . 45 GLU HB3 H 1.820 0.02 2 521 . 45 GLU CG C 35.644 0.2 1 522 . 45 GLU HG2 H 2.360 0.02 2 523 . 45 GLU HG3 H 2.251 0.02 2 524 . 46 LEU H H 6.937 0.02 1 525 . 46 LEU N N 122.968 0.2 1 526 . 46 LEU CA C 55.374 0.2 1 527 . 46 LEU HA H 4.025 0.02 1 528 . 46 LEU C C 177.342 0.2 1 529 . 46 LEU CB C 42.518 0.2 1 530 . 46 LEU HB2 H 1.230 0.02 2 531 . 46 LEU HB3 H 1.113 0.02 2 532 . 46 LEU CG C 26.660 0.2 1 533 . 46 LEU CD1 C 24.170 0.2 1 534 . 46 LEU HD1 H 0.860 0.02 1 535 . 46 LEU CD2 C 26.340 0.2 1 536 . 46 LEU HD2 H 0.658 0.02 1 537 . 46 LEU HG H 1.223 0.02 1 538 . 47 LYS H H 8.546 0.02 1 539 . 47 LYS N N 126.837 0.2 1 540 . 47 LYS CA C 58.551 0.2 1 541 . 47 LYS HA H 4.005 0.02 1 542 . 47 LYS C C 176.932 0.2 1 543 . 47 LYS CB C 32.447 0.2 1 544 . 47 LYS HB2 H 1.793 0.02 1 545 . 47 LYS HB3 H 1.793 0.02 1 546 . 47 LYS CG C 28.570 0.2 1 547 . 47 LYS HG2 H 1.534 0.02 2 548 . 47 LYS HG3 H 1.428 0.02 2 549 . 47 LYS CD C 28.719 0.2 1 550 . 47 LYS HD2 H 1.661 0.02 1 551 . 47 LYS HD3 H 1.661 0.02 1 552 . 47 LYS CE C 42.147 0.2 1 553 . 47 LYS HE2 H 2.996 0.02 1 554 . 47 LYS HE3 H 2.996 0.02 1 555 . 48 ASP H H 7.895 0.02 1 556 . 48 ASP N N 116.898 0.2 1 557 . 48 ASP CA C 52.836 0.2 1 558 . 48 ASP HA H 4.936 0.02 1 559 . 48 ASP C C 175.908 0.2 1 560 . 48 ASP CB C 40.589 0.2 1 561 . 48 ASP HB2 H 2.918 0.02 2 562 . 48 ASP HB3 H 2.534 0.02 2 563 . 49 LYS H H 8.671 0.02 1 564 . 49 LYS N N 125.013 0.2 1 565 . 49 LYS CA C 56.295 0.2 1 566 . 49 LYS HA H 4.528 0.02 1 567 . 49 LYS C C 178.212 0.2 1 568 . 49 LYS CB C 33.598 0.2 1 569 . 49 LYS HB2 H 2.061 0.02 2 570 . 49 LYS HB3 H 1.404 0.02 2 571 . 49 LYS CG C 25.583 0.2 1 572 . 49 LYS HG2 H 0.904 0.02 2 573 . 49 LYS HG3 H -0.031 0.02 2 574 . 49 LYS CD C 28.765 0.2 1 575 . 49 LYS HD2 H 0.894 0.02 2 576 . 49 LYS HD3 H 0.702 0.02 2 577 . 49 LYS CE C 42.377 0.2 1 578 . 49 LYS HE2 H 1.803 0.02 2 579 . 49 LYS HE3 H 1.353 0.02 2 580 . 50 SER H H 8.369 0.02 1 581 . 50 SER N N 117.892 0.2 1 582 . 50 SER CA C 62.990 0.2 1 583 . 50 SER HA H 4.118 0.02 1 584 . 50 SER C C 175.978 0.2 1 585 . 50 SER CB C 62.700 0.2 1 586 . 50 SER HB2 H 3.873 0.02 1 587 . 50 SER HB3 H 3.873 0.02 1 588 . 51 LYS H H 8.680 0.02 1 589 . 51 LYS N N 122.743 0.2 1 590 . 51 LYS CA C 59.630 0.2 1 591 . 51 LYS HA H 3.854 0.02 1 592 . 51 LYS CB C 31.561 0.2 1 593 . 51 LYS HB2 H 1.267 0.02 1 594 . 51 LYS HB3 H 1.267 0.02 1 595 . 51 LYS CG C 25.484 0.2 1 596 . 51 LYS HG2 H 0.808 0.02 2 597 . 51 LYS HG3 H 0.276 0.02 2 598 . 51 LYS CD C 29.454 0.2 1 599 . 51 LYS HD2 H 1.193 0.02 2 600 . 51 LYS HD3 H 1.056 0.02 2 601 . 51 LYS CE C 41.393 0.2 1 602 . 52 TRP H H 7.118 0.02 1 603 . 52 TRP N N 119.314 0.2 1 604 . 52 TRP HA H 4.467 0.02 1 605 . 52 TRP C C 178.136 0.2 1 606 . 52 TRP CB C 35.865 0.2 1 607 . 52 TRP HB2 H 3.948 0.02 2 608 . 52 TRP HB3 H 3.471 0.02 2 609 . 52 TRP NE1 N 129.706 0.2 1 610 . 52 TRP HE1 H 10.112 0.02 1 611 . 52 TRP HE3 H 5.682 0.02 4 612 . 52 TRP HZ2 H 7.495 0.02 4 613 . 52 TRP HZ3 H 6.423 0.02 4 614 . 52 TRP HH2 H 7.095 0.02 4 615 . 53 GLU H H 8.551 0.02 1 616 . 53 GLU N N 120.823 0.2 1 617 . 53 GLU CA C 59.915 0.2 1 618 . 53 GLU HA H 4.328 0.02 1 619 . 53 GLU C C 180.272 0.2 1 620 . 53 GLU CB C 29.420 0.2 1 621 . 53 GLU HB2 H 2.147 0.02 2 622 . 53 GLU HB3 H 2.111 0.02 2 623 . 53 GLU CG C 36.424 0.2 1 624 . 53 GLU HG2 H 2.553 0.02 2 625 . 53 GLU HG3 H 2.371 0.02 2 626 . 54 ASP H H 8.963 0.02 1 627 . 54 ASP N N 121.768 0.2 1 628 . 54 ASP CA C 57.448 0.2 1 629 . 54 ASP HA H 4.479 0.02 1 630 . 54 ASP C C 178.701 0.2 1 631 . 54 ASP CB C 40.246 0.2 1 632 . 54 ASP HB2 H 2.795 0.02 2 633 . 54 ASP HB3 H 2.599 0.02 2 634 . 55 ALA H H 7.480 0.02 1 635 . 55 ALA N N 122.049 0.2 1 636 . 55 ALA CA C 55.242 0.2 1 637 . 55 ALA HA H 4.159 0.02 1 638 . 55 ALA C C 180.889 0.2 1 639 . 55 ALA CB C 18.540 0.2 1 640 . 55 ALA HB H 1.569 0.02 1 641 . 56 ALA H H 8.600 0.02 1 642 . 56 ALA N N 122.922 0.2 1 643 . 56 ALA CA C 55.160 0.2 1 644 . 56 ALA HA H 4.102 0.02 1 645 . 56 ALA C C 180.172 0.2 1 646 . 56 ALA CB C 17.967 0.2 1 647 . 56 ALA HB H 1.607 0.02 1 648 . 57 ALA H H 8.231 0.02 1 649 . 57 ALA N N 123.668 0.2 1 650 . 57 ALA CA C 55.412 0.2 1 651 . 57 ALA HA H 4.226 0.02 1 652 . 57 ALA C C 181.279 0.2 1 653 . 57 ALA CB C 17.756 0.2 1 654 . 57 ALA HB H 1.631 0.02 1 655 . 58 LYS H H 7.993 0.02 1 656 . 58 LYS N N 119.842 0.2 1 657 . 58 LYS CA C 59.177 0.2 1 658 . 58 LYS HA H 4.157 0.02 1 659 . 58 LYS C C 179.274 0.2 1 660 . 58 LYS CB C 32.262 0.2 1 661 . 58 LYS HB2 H 1.948 0.02 1 662 . 58 LYS HB3 H 1.948 0.02 1 663 . 58 LYS CG C 25.476 0.2 1 664 . 58 LYS HG2 H 1.626 0.02 2 665 . 58 LYS HG3 H 1.486 0.02 2 666 . 58 LYS CD C 29.144 0.2 1 667 . 58 LYS HD2 H 1.661 0.02 1 668 . 58 LYS HD3 H 1.661 0.02 1 669 . 58 LYS CE C 42.169 0.2 2 670 . 58 LYS HE2 H 2.978 0.02 1 671 . 58 LYS HE3 H 2.978 0.02 1 672 . 59 ASP H H 8.103 0.02 1 673 . 59 ASP N N 121.538 0.2 1 674 . 59 ASP CA C 57.170 0.2 1 675 . 59 ASP HA H 4.802 0.02 1 676 . 59 ASP C C 177.813 0.2 1 677 . 59 ASP CB C 41.812 0.2 1 678 . 59 ASP HB2 H 2.845 0.02 2 679 . 59 ASP HB3 H 2.796 0.02 2 680 . 60 LYS H H 8.211 0.02 1 681 . 60 LYS N N 120.100 0.2 1 682 . 60 LYS CA C 59.580 0.2 1 683 . 60 LYS HA H 3.996 0.02 1 684 . 60 LYS C C 178.749 0.2 1 685 . 60 LYS CB C 32.153 0.2 1 686 . 60 LYS HB2 H 1.979 0.02 2 687 . 60 LYS HB3 H 1.943 0.02 2 688 . 60 LYS CG C 25.312 0.2 1 689 . 60 LYS HG2 H 1.550 0.02 2 690 . 60 LYS HG3 H 1.430 0.02 2 691 . 60 LYS CD C 29.542 0.2 1 692 . 60 LYS HD2 H 1.728 0.02 1 693 . 60 LYS HD3 H 1.728 0.02 1 694 . 60 LYS CE C 41.993 0.2 1 695 . 60 LYS HE2 H 3.004 0.02 1 696 . 60 LYS HE3 H 3.004 0.02 1 697 . 61 GLN H H 7.740 0.02 1 698 . 61 GLN N N 120.109 0.2 1 699 . 61 GLN CA C 58.472 0.2 1 700 . 61 GLN HA H 4.091 0.02 1 701 . 61 GLN C C 177.228 0.2 1 702 . 61 GLN CB C 28.164 0.2 1 703 . 61 GLN HB2 H 2.222 0.02 1 704 . 61 GLN HB3 H 2.222 0.02 1 705 . 61 GLN CG C 33.463 0.2 1 706 . 61 GLN HG2 H 2.458 0.02 1 707 . 61 GLN HG3 H 2.458 0.02 1 708 . 61 GLN NE2 N 114.358 0.2 1 709 . 61 GLN HE21 H 6.877 0.02 2 710 . 61 GLN HE22 H 7.794 0.02 2 711 . 62 ARG H H 8.062 0.02 1 712 . 62 ARG N N 121.321 0.2 1 713 . 62 ARG CA C 59.190 0.2 1 714 . 62 ARG HA H 4.195 0.02 1 715 . 62 ARG C C 178.673 0.2 1 716 . 62 ARG CB C 27.650 0.2 1 717 . 62 ARG HB2 H 2.403 0.02 2 718 . 62 ARG HB3 H 1.989 0.02 2 719 . 62 ARG CG C 25.471 0.2 1 720 . 62 ARG HG2 H 1.870 0.02 2 721 . 62 ARG HG3 H 1.742 0.02 2 722 . 62 ARG CD C 42.241 0.2 1 723 . 62 ARG HD2 H 3.179 0.02 1 724 . 62 ARG HD3 H 3.179 0.02 1 725 . 62 ARG NE N 83.458 0.2 1 726 . 62 ARG HE H 7.454 0.02 1 727 . 63 TYR H H 8.319 0.02 1 728 . 63 TYR N N 120.433 0.2 1 729 . 63 TYR CA C 61.826 0.2 1 730 . 63 TYR HA H 4.096 0.02 1 731 . 63 TYR C C 176.328 0.2 1 732 . 63 TYR CB C 38.328 0.2 1 733 . 63 TYR HB2 H 3.051 0.02 1 734 . 63 TYR HB3 H 3.051 0.02 1 735 . 63 TYR HD1 H 7.052 0.02 1 736 . 63 TYR HD2 H 7.052 0.02 1 737 . 63 TYR HE1 H 6.676 0.02 1 738 . 63 TYR HE2 H 6.676 0.02 1 739 . 64 HIS H H 8.256 0.02 1 740 . 64 HIS N N 117.464 0.2 1 741 . 64 HIS CA C 58.965 0.2 1 742 . 64 HIS HA H 4.067 0.02 1 743 . 64 HIS C C 177.390 0.2 1 744 . 64 HIS CB C 28.502 0.2 1 745 . 64 HIS HD2 H 8.470 0.02 1 746 . 64 HIS HE1 H 7.324 0.02 1 747 . 65 ASP H H 8.734 0.02 1 748 . 65 ASP N N 121.277 0.2 1 749 . 65 ASP CA C 57.196 0.2 1 750 . 65 ASP HA H 4.373 0.02 1 751 . 65 ASP C C 178.692 0.2 1 752 . 65 ASP CB C 40.051 0.2 1 753 . 65 ASP HB2 H 2.902 0.02 2 754 . 65 ASP HB3 H 2.720 0.02 2 755 . 66 GLU H H 8.672 0.02 1 756 . 66 GLU N N 120.509 0.2 1 757 . 66 GLU CA C 59.335 0.2 1 758 . 66 GLU HA H 4.079 0.02 1 759 . 66 GLU C C 180.028 0.2 1 760 . 66 GLU CB C 29.858 0.2 1 761 . 66 GLU HB2 H 2.024 0.02 2 762 . 66 GLU HB3 H 1.888 0.02 2 763 . 66 GLU CG C 37.489 0.2 1 764 . 66 GLU HG2 H 2.628 0.02 2 765 . 66 GLU HG3 H 2.195 0.02 2 766 . 67 MET H H 8.304 0.02 1 767 . 67 MET N N 118.723 0.2 1 768 . 67 MET CA C 56.104 0.2 1 769 . 67 MET HA H 4.381 0.02 1 770 . 67 MET C C 178.756 0.2 1 771 . 67 MET CB C 30.718 0.2 1 772 . 67 MET HB2 H 1.872 0.02 1 773 . 67 MET HB3 H 1.872 0.02 1 774 . 67 MET CG C 32.152 0.2 1 775 . 67 MET HG2 H 2.059 0.02 1 776 . 67 MET HG3 H 2.059 0.02 1 777 . 67 MET CE C 16.219 0.2 1 778 . 67 MET HE H 1.943 0.02 1 779 . 68 ARG H H 7.628 0.02 1 780 . 68 ARG N N 119.810 0.2 1 781 . 68 ARG CA C 58.429 0.2 1 782 . 68 ARG HA H 4.073 0.02 1 783 . 68 ARG C C 176.980 0.2 1 784 . 68 ARG CB C 29.976 0.2 1 785 . 68 ARG HB2 H 1.832 0.02 1 786 . 68 ARG HB3 H 1.832 0.02 1 787 . 68 ARG CG C 27.303 0.2 1 788 . 68 ARG HG2 H 1.690 0.02 2 789 . 68 ARG HG3 H 1.606 0.02 2 790 . 68 ARG CD C 43.402 0.2 1 791 . 68 ARG HD2 H 3.183 0.02 1 792 . 68 ARG HD3 H 3.183 0.02 1 793 . 68 ARG NE N 84.583 0.2 1 794 . 68 ARG HE H 7.240 0.02 1 795 . 69 ASN H H 7.514 0.02 1 796 . 69 ASN N N 115.060 0.2 1 797 . 69 ASN CA C 52.944 0.2 1 798 . 69 ASN HA H 4.785 0.02 1 799 . 69 ASN C C 174.369 0.2 1 800 . 69 ASN CB C 39.517 0.2 1 801 . 69 ASN HB2 H 2.926 0.02 2 802 . 69 ASN HB3 H 2.620 0.02 2 803 . 69 ASN ND2 N 113.466 0.2 1 804 . 69 ASN HD21 H 6.880 0.02 2 805 . 69 ASN HD22 H 7.587 0.02 2 806 . 70 TYR H H 7.555 0.02 1 807 . 70 TYR N N 122.033 0.2 1 808 . 70 TYR CA C 58.366 0.2 1 809 . 70 TYR HA H 4.537 0.02 1 810 . 70 TYR C C 174.638 0.2 1 811 . 70 TYR CB C 39.015 0.2 1 812 . 70 TYR HB2 H 3.059 0.02 2 813 . 70 TYR HB3 H 2.983 0.02 2 814 . 70 TYR HD1 H 7.047 0.02 1 815 . 70 TYR HD2 H 7.047 0.02 1 816 . 70 TYR HE1 H 6.688 0.02 1 817 . 70 TYR HE2 H 6.688 0.02 1 818 . 71 LYS H H 7.921 0.02 1 819 . 71 LYS N N 128.327 0.2 1 820 . 71 LYS CA C 52.988 0.2 1 821 . 71 LYS HA H 4.478 0.02 1 822 . 71 LYS CB C 33.399 0.2 1 823 . 71 LYS HB2 H 1.652 0.02 1 824 . 71 LYS HB3 H 1.538 0.02 1 825 . 71 LYS CG C 24.265 0.2 1 826 . 71 LYS HG2 H 1.306 0.02 2 827 . 71 LYS HG3 H 1.270 0.02 2 828 . 71 LYS CD C 29.007 0.2 1 829 . 71 LYS HD2 H 1.608 0.02 1 830 . 71 LYS HD3 H 1.608 0.02 1 831 . 71 LYS CE C 41.888 0.2 1 832 . 71 LYS HE2 H 2.941 0.02 1 833 . 71 LYS HE3 H 2.941 0.02 1 834 . 72 PRO CA C 62.957 0.2 1 835 . 72 PRO HA H 4.213 0.02 1 836 . 72 PRO C C 176.834 0.2 1 837 . 72 PRO CB C 32.056 0.2 1 838 . 72 PRO HB2 H 2.249 0.02 2 839 . 72 PRO HB3 H 1.907 0.02 2 840 . 72 PRO CG C 27.070 0.2 1 841 . 72 PRO HG2 H 1.942 0.02 2 842 . 72 PRO HG3 H 1.913 0.02 2 843 . 72 PRO CD C 50.433 0.2 1 844 . 72 PRO HD2 H 3.527 0.02 2 845 . 72 PRO HD3 H 3.237 0.02 2 846 . 73 GLU H H 8.428 0.02 1 847 . 73 GLU N N 121.083 0.2 1 848 . 73 GLU CA C 56.392 0.2 1 849 . 73 GLU HA H 4.224 0.02 1 850 . 73 GLU C C 175.201 0.2 1 851 . 73 GLU CB C 30.337 0.2 1 852 . 73 GLU HB2 H 2.052 0.02 2 853 . 73 GLU HB3 H 1.897 0.02 2 854 . 73 GLU CG C 36.078 0.2 1 855 . 73 GLU HG2 H 2.296 0.02 2 856 . 73 GLU HG3 H 2.270 0.02 2 857 . 74 ALA H H 7.908 0.02 1 858 . 74 ALA N N 130.359 0.2 1 859 . 74 ALA CA C 53.804 0.2 1 860 . 74 ALA HA H 4.081 0.02 1 861 . 74 ALA CB C 20.278 0.2 1 862 . 74 ALA HB H 1.304 0.02 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 614 '613,612,611' stop_ save_