data_30275 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of histone H2A-H2B mono-ubiquitylated at H2A Lys15 in complex with RNF169 (653-708) ; _BMRB_accession_number 30275 _BMRB_flat_file_name bmr30275.str _Entry_type original _Submission_date 2017-04-06 _Accession_date 2017-04-06 _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 Hu Q. . . 2 Botuyan M. V. . 3 Cui G. . . 4 Mer G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1752 "13C chemical shifts" 1268 "15N chemical shifts" 319 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-22 update BMRB 'update entry citation' 2017-05-15 original author 'original release' stop_ _Original_release_date 2017-05-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mechanisms of Ubiquitin-Nucleosome Recognition and Regulation of 53BP1 Chromatin Recruitment by RNF168/169 and RAD18 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28506460 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hu Qi . . 2 Botuyan 'Maria Victoria' V. . 3 Cui Gaofeng . . 4 Zhao Debiao . . 5 Mer Georges . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_name_full 'Molecular cell' _Journal_volume 66 _Journal_issue 4 _Journal_ISSN 1097-4164 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 473 _Page_last 487.e9 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Histone H2A, Polyubiquitin-B, E3 ubiquitin-protein ligase RNF169 (E.C.2.3.2.27)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 entity_3 $entity_3 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 21658.943 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 194 _Mol_residue_sequence ; MHHHHHHMRKESYSIYVYKV LKQVHPDTGISSKAMGIMNS FVNDIFERIAGEASRLAHYN KRSTITSREIQTAVRLLLPG ELAKHAVSEGTKAVTKYTSS ASAKTRSSRAGLQFPVGRVH RLLRKGNYSERVGAGAPVYL AAVLEYLTAEILELAGNAAR DNKKTRIIPRHLQLAIRNDE ELNKLLGRVTIAQG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 MET 9 ARG 10 LYS 11 GLU 12 SER 13 TYR 14 SER 15 ILE 16 TYR 17 VAL 18 TYR 19 LYS 20 VAL 21 LEU 22 LYS 23 GLN 24 VAL 25 HIS 26 PRO 27 ASP 28 THR 29 GLY 30 ILE 31 SER 32 SER 33 LYS 34 ALA 35 MET 36 GLY 37 ILE 38 MET 39 ASN 40 SER 41 PHE 42 VAL 43 ASN 44 ASP 45 ILE 46 PHE 47 GLU 48 ARG 49 ILE 50 ALA 51 GLY 52 GLU 53 ALA 54 SER 55 ARG 56 LEU 57 ALA 58 HIS 59 TYR 60 ASN 61 LYS 62 ARG 63 SER 64 THR 65 ILE 66 THR 67 SER 68 ARG 69 GLU 70 ILE 71 GLN 72 THR 73 ALA 74 VAL 75 ARG 76 LEU 77 LEU 78 LEU 79 PRO 80 GLY 81 GLU 82 LEU 83 ALA 84 LYS 85 HIS 86 ALA 87 VAL 88 SER 89 GLU 90 GLY 91 THR 92 LYS 93 ALA 94 VAL 95 THR 96 LYS 97 TYR 98 THR 99 SER 100 SER 101 ALA 102 SER 103 ALA 104 LYS 105 THR 106 ARG 107 SER 108 SER 109 ARG 110 ALA 111 GLY 112 LEU 113 GLN 114 PHE 115 PRO 116 VAL 117 GLY 118 ARG 119 VAL 120 HIS 121 ARG 122 LEU 123 LEU 124 ARG 125 LYS 126 GLY 127 ASN 128 TYR 129 SER 130 GLU 131 ARG 132 VAL 133 GLY 134 ALA 135 GLY 136 ALA 137 PRO 138 VAL 139 TYR 140 LEU 141 ALA 142 ALA 143 VAL 144 LEU 145 GLU 146 TYR 147 LEU 148 THR 149 ALA 150 GLU 151 ILE 152 LEU 153 GLU 154 LEU 155 ALA 156 GLY 157 ASN 158 ALA 159 ALA 160 ARG 161 ASP 162 ASN 163 LYS 164 LYS 165 THR 166 ARG 167 ILE 168 ILE 169 PRO 170 ARG 171 HIS 172 LEU 173 GLN 174 LEU 175 ALA 176 ILE 177 ARG 178 ASN 179 ASP 180 GLU 181 GLU 182 LEU 183 ASN 184 LYS 185 LEU 186 LEU 187 GLY 188 ARG 189 VAL 190 THR 191 ILE 192 ALA 193 GLN 194 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 8576.831 _Mol_thiol_state 'not present' _Details . _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ILE 4 PHE 5 VAL 6 LYS 7 THR 8 LEU 9 THR 10 GLY 11 LYS 12 THR 13 ILE 14 THR 15 LEU 16 GLU 17 VAL 18 GLU 19 PRO 20 SER 21 ASP 22 THR 23 ILE 24 GLU 25 ASN 26 VAL 27 LYS 28 ALA 29 LYS 30 ILE 31 GLN 32 ASP 33 LYS 34 GLU 35 GLY 36 ILE 37 PRO 38 PRO 39 ASP 40 GLN 41 GLN 42 ARG 43 LEU 44 ILE 45 PHE 46 ALA 47 GLY 48 LYS 49 GLN 50 LEU 51 GLU 52 ASP 53 GLY 54 ARG 55 THR 56 LEU 57 SER 58 ASP 59 TYR 60 ASN 61 ILE 62 GLN 63 LYS 64 GLU 65 SER 66 THR 67 LEU 68 HIS 69 LEU 70 VAL 71 LEU 72 ARG 73 LEU 74 ARG 75 GLY 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_3 _Molecular_mass 7016.938 _Mol_thiol_state 'not present' _Details . _Residue_count 59 _Mol_residue_sequence ; GHMDPVLREMEQKLQQEEED RQLALQLQRMFDNERRTVSR RKGSVDQYLLRSSNMAGAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 650 GLY 2 651 HIS 3 652 MET 4 653 ASP 5 654 PRO 6 655 VAL 7 656 LEU 8 657 ARG 9 658 GLU 10 659 MET 11 660 GLU 12 661 GLN 13 662 LYS 14 663 LEU 15 664 GLN 16 665 GLN 17 666 GLU 18 667 GLU 19 668 GLU 20 669 ASP 21 670 ARG 22 671 GLN 23 672 LEU 24 673 ALA 25 674 LEU 26 675 GLN 27 676 LEU 28 677 GLN 29 678 ARG 30 679 MET 31 680 PHE 32 681 ASP 33 682 ASN 34 683 GLU 35 684 ARG 36 685 ARG 37 686 THR 38 687 VAL 39 688 SER 40 689 ARG 41 690 ARG 42 691 LYS 43 692 GLY 44 693 SER 45 694 VAL 46 695 ASP 47 696 GLN 48 697 TYR 49 698 LEU 50 699 LEU 51 700 ARG 52 701 SER 53 702 SER 54 703 ASN 55 704 MET 56 705 ALA 57 706 GLY 58 707 ALA 59 708 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Mouse 10090 Eukaryota Metazoa Mus musculus Hist1h2af $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens UBB $entity_3 Human 9606 Eukaryota Metazoa Homo sapiens 'RNF169, KIAA1991' 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 $entity_1 'recombinant technology' . Escherichia coli BL21(DE3) Plasmid pT7.7 $entity_2 'recombinant technology' . Escherichia coli BL21(DE3) Plasmid pET $entity_3 'recombinant technology' . Escherichia coli BL21(DE3) Plasmid pTEV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1 mM Ubiquitylated H2A-H2B, 3 mM RNF169, 25 mM MES-Bis-TRIS, 50 mM KCl, 4 mM EDTA, 90% H2O/10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 4 mM 'natural abundance' KCl 50 mM 'natural abundance' MES-Bis-TRIS 25 mM 'natural abundance' $entity_2 3 mM 'natural abundance' $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRDRAW _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPIPE _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRVIEW _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_ALL_Experiments_1 _Saveframe_category NMR_applied_experiment _Experiment_name ALL_Experiments _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_1_1 _Saveframe_category assigned_chemical_shifts _Details ; Please note that I have not included the list of samples and NMR experiments for this structure as it was too long. The list will be included in the publication. Please let me know how to proceed if i need to provide the list. The final chemical shifts are based on NOESY experiments. ; loop_ _Experiment_label ALL_Experiments stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 9 9 ARG H H 8.342 0.03 1 2 9 9 ARG HA H 4.336 0.03 1 3 9 9 ARG HB2 H 1.793 0.03 2 4 9 9 ARG HB3 H 1.793 0.03 2 5 9 9 ARG HG2 H 1.584 0.03 2 6 9 9 ARG HG3 H 1.643 0.03 2 7 9 9 ARG HD2 H 2.963 0.03 2 8 9 9 ARG HD3 H 3.163 0.03 2 9 9 9 ARG C C 173.306 0.30 1 10 9 9 ARG CA C 56.150 0.30 1 11 9 9 ARG CB C 30.347 0.30 1 12 9 9 ARG CG C 27.011 0.30 1 13 9 9 ARG CD C 42.975 0.30 1 14 9 9 ARG N N 123.317 0.30 1 15 10 10 LYS H H 8.225 0.03 1 16 10 10 LYS HA H 4.299 0.03 1 17 10 10 LYS HE2 H 2.976 0.03 2 18 10 10 LYS HE3 H 2.976 0.03 2 19 10 10 LYS C C 173.630 0.30 1 20 10 10 LYS CA C 55.739 0.30 1 21 10 10 LYS CB C 32.494 0.30 1 22 10 10 LYS N N 123.104 0.30 1 23 11 11 GLU H H 8.121 0.03 1 24 11 11 GLU HA H 4.141 0.03 1 25 11 11 GLU HB2 H 1.644 0.03 2 26 11 11 GLU HB3 H 1.777 0.03 2 27 11 11 GLU HG2 H 1.886 0.03 2 28 11 11 GLU HG3 H 2.025 0.03 2 29 11 11 GLU C C 173.494 0.30 1 30 11 11 GLU CA C 55.731 0.30 1 31 11 11 GLU CB C 30.366 0.30 1 32 11 11 GLU CG C 35.501 0.30 1 33 11 11 GLU N N 123.205 0.30 1 34 12 12 SER H H 8.599 0.03 1 35 12 12 SER HA H 4.477 0.03 1 36 12 12 SER HB2 H 3.804 0.03 2 37 12 12 SER HB3 H 3.804 0.03 2 38 12 12 SER C C 173.053 0.30 1 39 12 12 SER CA C 57.070 0.30 1 40 12 12 SER CB C 63.587 0.30 1 41 12 12 SER N N 116.826 0.30 1 42 13 13 TYR H H 9.257 0.03 1 43 13 13 TYR HA H 4.498 0.03 1 44 13 13 TYR HB2 H 2.796 0.03 2 45 13 13 TYR HB3 H 3.782 0.03 2 46 13 13 TYR HD1 H 6.784 0.03 3 47 13 13 TYR HD2 H 6.784 0.03 3 48 13 13 TYR HE1 H 6.396 0.03 3 49 13 13 TYR HE2 H 6.396 0.03 3 50 13 13 TYR CA C 57.529 0.30 1 51 13 13 TYR CB C 37.910 0.30 1 52 13 13 TYR N N 126.451 0.30 1 53 14 14 SER H H 8.067 0.03 1 54 14 14 SER HA H 4.517 0.03 1 55 14 14 SER HB2 H 3.779 0.03 2 56 14 14 SER HB3 H 3.779 0.03 2 57 14 14 SER CA C 59.619 0.30 1 58 14 14 SER N N 119.052 0.30 1 59 15 15 ILE H H 8.138 0.03 1 60 15 15 ILE HA H 3.807 0.03 1 61 15 15 ILE HB H 1.234 0.03 1 62 15 15 ILE HG12 H 0.882 0.03 1 63 15 15 ILE HG13 H 0.882 0.03 1 64 15 15 ILE HG2 H 0.383 0.03 1 65 15 15 ILE HD1 H 0.678 0.03 1 66 15 15 ILE C C 174.038 0.30 1 67 15 15 ILE CA C 63.934 0.30 1 68 15 15 ILE CB C 37.536 0.30 1 69 15 15 ILE CG1 C 27.520 0.30 1 70 15 15 ILE CG2 C 16.524 0.30 1 71 15 15 ILE CD1 C 12.526 0.30 1 72 15 15 ILE N N 118.309 0.30 1 73 16 16 TYR H H 6.663 0.03 1 74 16 16 TYR HA H 4.059 0.03 1 75 16 16 TYR HB2 H 2.220 0.03 2 76 16 16 TYR HB3 H 2.737 0.03 2 77 16 16 TYR HD1 H 6.974 0.03 3 78 16 16 TYR HD2 H 6.974 0.03 3 79 16 16 TYR HE1 H 6.779 0.03 3 80 16 16 TYR HE2 H 6.779 0.03 3 81 16 16 TYR C C 175.091 0.30 1 82 16 16 TYR CA C 59.168 0.30 1 83 16 16 TYR CB C 37.317 0.30 1 84 16 16 TYR N N 121.093 0.30 1 85 17 17 VAL H H 8.329 0.03 1 86 17 17 VAL HA H 3.802 0.03 1 87 17 17 VAL HB H 2.157 0.03 1 88 17 17 VAL HG1 H 1.052 0.03 1 89 17 17 VAL HG2 H 0.901 0.03 1 90 17 17 VAL C C 175.264 0.30 1 91 17 17 VAL CA C 66.688 0.30 1 92 17 17 VAL CB C 31.168 0.30 1 93 17 17 VAL CG1 C 22.303 0.30 1 94 17 17 VAL CG2 C 22.350 0.30 1 95 17 17 VAL N N 120.410 0.30 1 96 18 18 TYR H H 8.259 0.03 1 97 18 18 TYR HA H 4.021 0.03 1 98 18 18 TYR HB2 H 2.959 0.03 2 99 18 18 TYR HB3 H 3.081 0.03 2 100 18 18 TYR HD1 H 7.015 0.03 3 101 18 18 TYR HD2 H 7.015 0.03 3 102 18 18 TYR HE1 H 6.811 0.03 3 103 18 18 TYR HE2 H 6.811 0.03 3 104 18 18 TYR C C 174.915 0.30 1 105 18 18 TYR CA C 62.052 0.30 1 106 18 18 TYR CB C 38.098 0.30 1 107 18 18 TYR CD1 C 130.312 0.30 3 108 18 18 TYR CD2 C 130.312 0.30 3 109 18 18 TYR CE1 C 115.495 0.30 3 110 18 18 TYR CE2 C 115.495 0.30 3 111 18 18 TYR N N 118.839 0.30 1 112 19 19 LYS H H 7.496 0.03 1 113 19 19 LYS HA H 3.927 0.03 1 114 19 19 LYS HB3 H 1.883 0.03 2 115 19 19 LYS HG2 H 1.510 0.03 2 116 19 19 LYS HG3 H 1.510 0.03 2 117 19 19 LYS HD2 H 1.541 0.03 2 118 19 19 LYS HD3 H 1.541 0.03 2 119 19 19 LYS HE2 H 2.862 0.03 2 120 19 19 LYS HE3 H 2.862 0.03 2 121 19 19 LYS C C 177.161 0.30 1 122 19 19 LYS CA C 59.589 0.30 1 123 19 19 LYS CB C 31.985 0.30 1 124 19 19 LYS CG C 24.613 0.30 1 125 19 19 LYS CD C 28.715 0.30 1 126 19 19 LYS CE C 41.370 0.30 1 127 19 19 LYS N N 117.832 0.30 1 128 20 20 VAL H H 7.926 0.03 1 129 20 20 VAL HA H 3.714 0.03 1 130 20 20 VAL HB H 2.136 0.03 1 131 20 20 VAL HG1 H 0.845 0.03 1 132 20 20 VAL HG2 H 1.294 0.03 1 133 20 20 VAL C C 175.745 0.30 1 134 20 20 VAL CA C 66.441 0.30 1 135 20 20 VAL CB C 31.257 0.30 1 136 20 20 VAL CG1 C 21.100 0.30 1 137 20 20 VAL CG2 C 23.125 0.30 1 138 20 20 VAL N N 120.483 0.30 1 139 21 21 LEU H H 8.489 0.03 1 140 21 21 LEU HA H 3.915 0.03 1 141 21 21 LEU HB2 H 1.410 0.03 2 142 21 21 LEU HB3 H 2.198 0.03 2 143 21 21 LEU HD1 H 0.859 0.03 1 144 21 21 LEU HD2 H 0.901 0.03 1 145 21 21 LEU C C 174.647 0.30 1 146 21 21 LEU CA C 57.995 0.30 1 147 21 21 LEU CB C 40.776 0.30 1 148 21 21 LEU CD1 C 26.830 0.30 1 149 21 21 LEU CD2 C 23.716 0.30 1 150 21 21 LEU N N 122.069 0.30 1 151 22 22 LYS H H 7.749 0.03 1 152 22 22 LYS HA H 3.886 0.03 1 153 22 22 LYS HB3 H 1.838 0.03 2 154 22 22 LYS HG3 H 1.500 0.03 2 155 22 22 LYS HD3 H 1.653 0.03 2 156 22 22 LYS HE2 H 2.827 0.03 2 157 22 22 LYS HE3 H 2.827 0.03 2 158 22 22 LYS C C 174.745 0.30 1 159 22 22 LYS CA C 57.442 0.30 1 160 22 22 LYS CB C 31.486 0.30 1 161 22 22 LYS CG C 24.720 0.30 1 162 22 22 LYS CD C 28.651 0.30 1 163 22 22 LYS CE C 41.757 0.30 1 164 22 22 LYS N N 114.954 0.30 1 165 23 23 GLN H H 7.401 0.03 1 166 23 23 GLN HA H 4.244 0.03 1 167 23 23 GLN HB2 H 2.237 0.03 2 168 23 23 GLN HB3 H 2.399 0.03 2 169 23 23 GLN HG2 H 2.516 0.03 2 170 23 23 GLN HG3 H 2.516 0.03 2 171 23 23 GLN HE21 H 6.800 0.03 2 172 23 23 GLN HE22 H 7.300 0.03 2 173 23 23 GLN C C 174.827 0.30 1 174 23 23 GLN CA C 57.191 0.30 1 175 23 23 GLN CB C 29.185 0.30 1 176 23 23 GLN CG C 33.575 0.30 1 177 23 23 GLN N N 115.260 0.30 1 178 23 23 GLN NE2 N 112.153 0.30 1 179 24 24 VAL H H 7.698 0.03 1 180 24 24 VAL HA H 4.094 0.03 1 181 24 24 VAL HB H 1.891 0.03 1 182 24 24 VAL HG1 H 1.038 0.03 1 183 24 24 VAL HG2 H 0.858 0.03 1 184 24 24 VAL C C 173.351 0.30 1 185 24 24 VAL CA C 63.742 0.30 1 186 24 24 VAL CB C 32.987 0.30 1 187 24 24 VAL CG1 C 20.262 0.30 1 188 24 24 VAL CG2 C 21.441 0.30 1 189 24 24 VAL N N 114.213 0.30 1 190 25 25 HIS H H 8.923 0.03 1 191 25 25 HIS HA H 5.241 0.03 1 192 25 25 HIS HB2 H 2.791 0.03 2 193 25 25 HIS HB3 H 3.181 0.03 2 194 25 25 HIS CA C 53.806 0.30 1 195 25 25 HIS CB C 31.644 0.30 1 196 25 25 HIS N N 118.976 0.30 1 197 26 26 PRO HA H 4.407 0.03 1 198 26 26 PRO HB2 H 2.535 0.03 2 199 26 26 PRO HB3 H 2.535 0.03 2 200 26 26 PRO HG2 H 1.968 0.03 2 201 26 26 PRO HG3 H 2.066 0.03 2 202 26 26 PRO HD2 H 3.266 0.03 2 203 26 26 PRO HD3 H 3.692 0.03 2 204 26 26 PRO C C 174.539 0.30 1 205 26 26 PRO CA C 65.173 0.30 1 206 26 26 PRO CB C 32.124 0.30 1 207 26 26 PRO CG C 26.791 0.30 1 208 26 26 PRO CD C 50.025 0.30 1 209 27 27 ASP H H 8.335 0.03 1 210 27 27 ASP HA H 4.744 0.03 1 211 27 27 ASP HB2 H 2.731 0.03 2 212 27 27 ASP HB3 H 2.766 0.03 2 213 27 27 ASP C C 173.428 0.30 1 214 27 27 ASP CA C 53.548 0.30 1 215 27 27 ASP CB C 40.838 0.30 1 216 27 27 ASP N N 115.944 0.30 1 217 28 28 THR H H 7.807 0.03 1 218 28 28 THR HA H 4.615 0.03 1 219 28 28 THR HB H 3.972 0.03 1 220 28 28 THR HG2 H 1.177 0.03 1 221 28 28 THR C C 170.877 0.30 1 222 28 28 THR CA C 62.492 0.30 1 223 28 28 THR CB C 70.285 0.30 1 224 28 28 THR CG2 C 21.987 0.30 1 225 28 28 THR N N 119.171 0.30 1 226 29 29 GLY H H 8.545 0.03 1 227 29 29 GLY HA2 H 4.642 0.03 1 228 29 29 GLY HA3 H 3.886 0.03 1 229 29 29 GLY C C 170.484 0.30 1 230 29 29 GLY CA C 43.422 0.30 1 231 29 29 GLY N N 113.365 0.30 1 232 30 30 ILE H H 8.768 0.03 1 233 30 30 ILE HA H 5.022 0.03 1 234 30 30 ILE HB H 1.672 0.03 1 235 30 30 ILE HG12 H 1.382 0.03 2 236 30 30 ILE HG13 H 1.199 0.03 2 237 30 30 ILE HG2 H 0.863 0.03 1 238 30 30 ILE HD1 H 0.653 0.03 1 239 30 30 ILE C C 170.404 0.30 1 240 30 30 ILE CA C 59.733 0.30 1 241 30 30 ILE CB C 40.738 0.30 1 242 30 30 ILE CG1 C 29.734 0.30 1 243 30 30 ILE CG2 C 15.477 0.30 1 244 30 30 ILE CD1 C 13.047 0.30 1 245 30 30 ILE N N 118.105 0.30 1 246 31 31 SER H H 8.942 0.03 1 247 31 31 SER HA H 3.875 0.03 1 248 31 31 SER HB2 H 3.854 0.03 2 249 31 31 SER HB3 H 4.577 0.03 2 250 31 31 SER CA C 57.880 0.30 1 251 31 31 SER CB C 65.416 0.30 1 252 31 31 SER N N 125.210 0.30 1 253 32 32 SER HA H 3.933 0.03 1 254 33 33 LYS HA H 4.171 0.03 1 255 33 33 LYS C C 177.411 0.30 1 256 33 33 LYS CA C 58.940 0.30 1 257 33 33 LYS CB C 32.114 0.30 1 258 34 34 ALA H H 7.596 0.03 1 259 34 34 ALA HA H 3.881 0.03 1 260 34 34 ALA HB H 1.201 0.03 1 261 34 34 ALA C C 175.928 0.30 1 262 34 34 ALA CA C 55.046 0.30 1 263 34 34 ALA CB C 17.807 0.30 1 264 34 34 ALA N N 121.636 0.30 1 265 35 35 MET H H 8.702 0.03 1 266 35 35 MET HA H 4.299 0.03 1 267 35 35 MET HB3 H 1.890 0.03 2 268 35 35 MET HG3 H 2.462 0.03 2 269 35 35 MET HE H 1.703 0.03 1 270 35 35 MET C C 175.639 0.30 1 271 35 35 MET CA C 57.326 0.30 1 272 35 35 MET CB C 31.079 0.30 1 273 35 35 MET CG C 32.502 0.30 1 274 35 35 MET CE C 18.358 0.30 1 275 35 35 MET N N 120.363 0.30 1 276 36 36 GLY H H 7.984 0.03 1 277 36 36 GLY HA2 H 3.916 0.03 2 278 36 36 GLY HA3 H 3.916 0.03 2 279 36 36 GLY C C 174.352 0.30 1 280 36 36 GLY CA C 47.228 0.30 1 281 36 36 GLY N N 107.809 0.30 1 282 37 37 ILE H H 7.335 0.03 1 283 37 37 ILE HA H 3.502 0.03 1 284 37 37 ILE HB H 1.662 0.03 1 285 37 37 ILE HG12 H 0.945 0.03 2 286 37 37 ILE HG13 H 0.945 0.03 2 287 37 37 ILE HG2 H 0.308 0.03 1 288 37 37 ILE HD1 H 0.763 0.03 1 289 37 37 ILE C C 175.184 0.30 1 290 37 37 ILE CA C 64.604 0.30 1 291 37 37 ILE CB C 37.029 0.30 1 292 37 37 ILE CG1 C 28.455 0.30 1 293 37 37 ILE CG2 C 17.986 0.30 1 294 37 37 ILE CD1 C 13.733 0.30 1 295 37 37 ILE N N 124.292 0.30 1 296 38 38 MET H H 7.955 0.03 1 297 38 38 MET HA H 4.494 0.03 1 298 38 38 MET HB3 H 2.016 0.03 2 299 38 38 MET HG2 H 2.469 0.03 2 300 38 38 MET HG3 H 2.647 0.03 2 301 38 38 MET HE H 2.040 0.03 1 302 38 38 MET C C 176.281 0.30 1 303 38 38 MET CA C 56.269 0.30 1 304 38 38 MET CB C 28.585 0.30 1 305 38 38 MET CG C 31.375 0.30 1 306 38 38 MET CE C 15.829 0.30 1 307 38 38 MET N N 118.515 0.30 1 308 39 39 ASN H H 8.558 0.03 1 309 39 39 ASN HA H 4.525 0.03 1 310 39 39 ASN HB2 H 2.853 0.03 2 311 39 39 ASN HB3 H 2.853 0.03 2 312 39 39 ASN HD21 H 7.430 0.03 2 313 39 39 ASN HD22 H 7.048 0.03 2 314 39 39 ASN CA C 57.523 0.30 1 315 39 39 ASN CB C 39.256 0.30 1 316 39 39 ASN N N 117.804 0.30 1 317 39 39 ASN ND2 N 114.101 0.30 1 318 40 40 SER H H 8.031 0.03 1 319 40 40 SER HA H 4.364 0.03 1 320 40 40 SER HB2 H 3.976 0.03 2 321 40 40 SER HB3 H 4.067 0.03 2 322 40 40 SER C C 174.352 0.30 1 323 40 40 SER CA C 62.410 0.30 1 324 40 40 SER CB C 62.242 0.30 1 325 40 40 SER N N 119.322 0.30 1 326 41 41 PHE H H 8.419 0.03 1 327 41 41 PHE HA H 4.709 0.03 1 328 41 41 PHE HB2 H 3.029 0.03 2 329 41 41 PHE HB3 H 3.528 0.03 2 330 41 41 PHE HD1 H 7.266 0.03 3 331 41 41 PHE HD2 H 7.266 0.03 3 332 41 41 PHE HE1 H 7.137 0.03 3 333 41 41 PHE HE2 H 7.137 0.03 3 334 41 41 PHE HZ H 7.021 0.03 1 335 41 41 PHE C C 175.076 0.30 1 336 41 41 PHE CA C 58.051 0.30 1 337 41 41 PHE CB C 37.691 0.30 1 338 41 41 PHE N N 122.402 0.30 1 339 42 42 VAL H H 8.441 0.03 1 340 42 42 VAL HA H 3.268 0.03 1 341 42 42 VAL HB H 1.843 0.03 1 342 42 42 VAL HG1 H 0.225 0.03 1 343 42 42 VAL HG2 H 0.986 0.03 1 344 42 42 VAL C C 175.093 0.30 1 345 42 42 VAL CA C 67.464 0.30 1 346 42 42 VAL CB C 31.502 0.30 1 347 42 42 VAL CG1 C 22.560 0.30 1 348 42 42 VAL CG2 C 22.551 0.30 1 349 42 42 VAL N N 118.681 0.30 1 350 43 43 ASN H H 7.998 0.03 1 351 43 43 ASN HA H 4.511 0.03 1 352 43 43 ASN HB2 H 2.841 0.03 2 353 43 43 ASN HB3 H 2.908 0.03 2 354 43 43 ASN HD21 H 7.716 0.03 2 355 43 43 ASN C C 174.289 0.30 1 356 43 43 ASN CA C 57.414 0.30 1 357 43 43 ASN CB C 39.842 0.30 1 358 43 43 ASN N N 115.828 0.30 1 359 44 44 ASP H H 8.192 0.03 1 360 44 44 ASP HA H 4.470 0.03 1 361 44 44 ASP HB2 H 2.860 0.03 2 362 44 44 ASP HB3 H 2.894 0.03 2 363 44 44 ASP C C 175.650 0.30 1 364 44 44 ASP CA C 58.021 0.30 1 365 44 44 ASP CB C 42.155 0.30 1 366 44 44 ASP N N 120.344 0.30 1 367 45 45 ILE H H 8.395 0.03 1 368 45 45 ILE HA H 3.575 0.03 1 369 45 45 ILE HB H 1.782 0.03 1 370 45 45 ILE HG12 H 1.581 0.03 2 371 45 45 ILE HG13 H 1.149 0.03 2 372 45 45 ILE HG2 H 0.724 0.03 1 373 45 45 ILE HD1 H 0.629 0.03 1 374 45 45 ILE C C 175.140 0.30 1 375 45 45 ILE CA C 63.956 0.30 1 376 45 45 ILE CB C 36.439 0.30 1 377 45 45 ILE CG1 C 28.280 0.30 1 378 45 45 ILE CG2 C 18.610 0.30 1 379 45 45 ILE CD1 C 10.935 0.30 1 380 45 45 ILE N N 118.576 0.30 1 381 46 46 PHE H H 8.577 0.03 1 382 46 46 PHE HA H 3.729 0.03 1 383 46 46 PHE HB2 H 3.105 0.03 2 384 46 46 PHE HB3 H 3.553 0.03 2 385 46 46 PHE HD1 H 7.112 0.03 3 386 46 46 PHE HD2 H 7.112 0.03 3 387 46 46 PHE HE1 H 7.144 0.03 3 388 46 46 PHE HE2 H 7.144 0.03 3 389 46 46 PHE HZ H 6.923 0.03 1 390 46 46 PHE C C 173.557 0.30 1 391 46 46 PHE CA C 62.430 0.30 1 392 46 46 PHE CB C 38.797 0.30 1 393 46 46 PHE N N 120.553 0.30 1 394 47 47 GLU H H 8.282 0.03 1 395 47 47 GLU HA H 3.792 0.03 1 396 47 47 GLU HB2 H 2.220 0.03 2 397 47 47 GLU HB3 H 2.353 0.03 2 398 47 47 GLU HG2 H 2.467 0.03 2 399 47 47 GLU HG3 H 2.745 0.03 2 400 47 47 GLU C C 177.854 0.30 1 401 47 47 GLU CA C 59.469 0.30 1 402 47 47 GLU CB C 29.491 0.30 1 403 47 47 GLU CG C 36.768 0.30 1 404 47 47 GLU N N 118.252 0.30 1 405 48 48 ARG H H 8.353 0.03 1 406 48 48 ARG HA H 4.099 0.03 1 407 48 48 ARG HB2 H 1.800 0.03 2 408 48 48 ARG HB3 H 1.993 0.03 2 409 48 48 ARG HD2 H 3.075 0.03 2 410 48 48 ARG C C 176.911 0.30 1 411 48 48 ARG CA C 59.396 0.30 1 412 48 48 ARG CB C 30.698 0.30 1 413 48 48 ARG N N 119.909 0.30 1 414 49 49 ILE H H 8.349 0.03 1 415 49 49 ILE HA H 3.394 0.03 1 416 49 49 ILE HB H 1.552 0.03 1 417 49 49 ILE HG12 H 1.137 0.03 2 418 49 49 ILE HG2 H 0.679 0.03 1 419 49 49 ILE HD1 H 0.595 0.03 1 420 49 49 ILE C C 174.420 0.30 1 421 49 49 ILE CA C 65.053 0.30 1 422 49 49 ILE CB C 37.141 0.30 1 423 49 49 ILE CG1 C 29.051 0.30 1 424 49 49 ILE CG2 C 17.911 0.30 1 425 49 49 ILE CD1 C 13.658 0.30 1 426 49 49 ILE N N 119.245 0.30 1 427 50 50 ALA H H 8.699 0.03 1 428 50 50 ALA HA H 3.195 0.03 1 429 50 50 ALA HB H 0.112 0.03 1 430 50 50 ALA C C 176.671 0.30 1 431 50 50 ALA CA C 55.630 0.30 1 432 50 50 ALA CB C 16.221 0.30 1 433 50 50 ALA N N 122.453 0.30 1 434 51 51 GLY H H 8.111 0.03 1 435 51 51 GLY HA2 H 4.025 0.03 1 436 51 51 GLY HA3 H 3.820 0.03 1 437 51 51 GLY C C 174.046 0.30 1 438 51 51 GLY CA C 46.890 0.30 1 439 51 51 GLY N N 104.173 0.30 1 440 52 52 GLU H H 7.638 0.03 1 441 52 52 GLU HA H 4.396 0.03 1 442 52 52 GLU HB2 H 2.133 0.03 2 443 52 52 GLU HB3 H 2.133 0.03 2 444 52 52 GLU HG2 H 2.111 0.03 2 445 52 52 GLU HG3 H 2.293 0.03 2 446 52 52 GLU C C 175.577 0.30 1 447 52 52 GLU CA C 57.999 0.30 1 448 52 52 GLU CB C 29.596 0.30 1 449 52 52 GLU CG C 34.848 0.30 1 450 52 52 GLU N N 124.371 0.30 1 451 53 53 ALA H H 8.737 0.03 1 452 53 53 ALA HA H 3.914 0.03 1 453 53 53 ALA HB H 1.148 0.03 1 454 53 53 ALA C C 176.198 0.30 1 455 53 53 ALA CA C 55.039 0.30 1 456 53 53 ALA CB C 17.399 0.30 1 457 53 53 ALA N N 122.150 0.30 1 458 54 54 SER H H 8.196 0.03 1 459 54 54 SER HA H 3.974 0.03 1 460 54 54 SER HB2 H 4.236 0.03 2 461 54 54 SER C C 174.811 0.30 1 462 54 54 SER CA C 61.073 0.30 1 463 54 54 SER CB C 63.615 0.30 1 464 54 54 SER N N 111.370 0.30 1 465 55 55 ARG H H 7.811 0.03 1 466 55 55 ARG HA H 4.055 0.03 1 467 55 55 ARG C C 176.735 0.30 1 468 55 55 ARG CA C 59.586 0.30 1 469 55 55 ARG CB C 29.525 0.30 1 470 55 55 ARG N N 123.312 0.30 1 471 56 56 LEU H H 8.343 0.03 1 472 56 56 LEU HA H 3.971 0.03 1 473 56 56 LEU HB2 H 1.454 0.03 2 474 56 56 LEU HB3 H 1.912 0.03 2 475 56 56 LEU HG H 1.770 0.03 1 476 56 56 LEU HD1 H 0.843 0.03 1 477 56 56 LEU HD2 H 0.836 0.03 1 478 56 56 LEU C C 177.300 0.30 1 479 56 56 LEU CA C 57.701 0.30 1 480 56 56 LEU CB C 41.955 0.30 1 481 56 56 LEU CD1 C 26.713 0.30 1 482 56 56 LEU CD2 C 22.868 0.30 1 483 56 56 LEU N N 119.930 0.30 1 484 57 57 ALA H H 8.352 0.03 1 485 57 57 ALA HA H 4.066 0.03 1 486 57 57 ALA HB H 1.373 0.03 1 487 57 57 ALA C C 176.687 0.30 1 488 57 57 ALA CA C 54.930 0.30 1 489 57 57 ALA CB C 17.552 0.30 1 490 57 57 ALA N N 122.637 0.30 1 491 58 58 HIS H H 8.036 0.03 1 492 58 58 HIS HA H 4.500 0.03 1 493 58 58 HIS HB2 H 3.268 0.03 2 494 58 58 HIS HB3 H 3.325 0.03 2 495 58 58 HIS HD2 H 7.213 0.03 1 496 58 58 HIS C C 175.109 0.30 1 497 58 58 HIS CA C 58.644 0.30 1 498 58 58 HIS CB C 28.300 0.30 1 499 58 58 HIS CD2 C 119.866 0.30 1 500 58 58 HIS N N 115.676 0.30 1 501 59 59 TYR H H 8.421 0.03 1 502 59 59 TYR HA H 4.331 0.03 1 503 59 59 TYR HB2 H 3.158 0.03 2 504 59 59 TYR HB3 H 3.158 0.03 2 505 59 59 TYR HD1 H 7.192 0.03 3 506 59 59 TYR HD2 H 7.192 0.03 3 507 59 59 TYR HE1 H 6.835 0.03 3 508 59 59 TYR HE2 H 6.835 0.03 3 509 59 59 TYR C C 173.820 0.30 1 510 59 59 TYR CA C 59.954 0.30 1 511 59 59 TYR CB C 37.939 0.30 1 512 59 59 TYR CD1 C 130.331 0.30 3 513 59 59 TYR CD2 C 130.331 0.30 3 514 59 59 TYR CE1 C 117.605 0.30 3 515 59 59 TYR CE2 C 117.605 0.30 3 516 59 59 TYR N N 121.174 0.30 1 517 60 60 ASN H H 7.622 0.03 1 518 60 60 ASN HA H 4.728 0.03 1 519 60 60 ASN HB2 H 2.740 0.03 2 520 60 60 ASN HB3 H 2.929 0.03 2 521 60 60 ASN HD21 H 7.679 0.03 2 522 60 60 ASN HD22 H 7.221 0.03 2 523 60 60 ASN C C 171.294 0.30 1 524 60 60 ASN CA C 52.872 0.30 1 525 60 60 ASN CB C 39.495 0.30 1 526 60 60 ASN N N 115.997 0.30 1 527 60 60 ASN ND2 N 114.419 0.30 1 528 61 61 LYS H H 8.039 0.03 1 529 61 61 LYS HA H 3.959 0.03 1 530 61 61 LYS CA C 57.561 0.30 1 531 61 61 LYS CB C 29.368 0.30 1 532 61 61 LYS N N 117.799 0.30 1 533 62 62 ARG H H 8.313 0.03 1 534 62 62 ARG HA H 4.543 0.03 1 535 62 62 ARG HB3 H 1.913 0.03 2 536 62 62 ARG HG3 H 1.628 0.03 2 537 62 62 ARG HD2 H 3.192 0.03 2 538 62 62 ARG HD3 H 3.192 0.03 2 539 62 62 ARG C C 173.584 0.30 1 540 62 62 ARG CA C 54.531 0.30 1 541 62 62 ARG CB C 30.511 0.30 1 542 62 62 ARG N N 118.005 0.30 1 543 63 63 SER H H 8.527 0.03 1 544 63 63 SER HA H 4.313 0.03 1 545 63 63 SER HB2 H 3.895 0.03 2 546 63 63 SER HB3 H 3.929 0.03 2 547 63 63 SER C C 170.775 0.30 1 548 63 63 SER CA C 58.266 0.30 1 549 63 63 SER CB C 63.636 0.30 1 550 63 63 SER N N 118.120 0.30 1 551 64 64 THR H H 7.487 0.03 1 552 64 64 THR HA H 4.911 0.03 1 553 64 64 THR HB H 3.730 0.03 1 554 64 64 THR HG2 H 0.868 0.03 1 555 64 64 THR C C 170.846 0.30 1 556 64 64 THR CA C 60.159 0.30 1 557 64 64 THR CB C 70.916 0.30 1 558 64 64 THR CG2 C 20.556 0.30 1 559 64 64 THR N N 116.543 0.30 1 560 65 65 ILE H H 7.709 0.03 1 561 65 65 ILE HA H 3.955 0.03 1 562 65 65 ILE HB H 1.569 0.03 1 563 65 65 ILE HG13 H 1.153 0.03 2 564 65 65 ILE HG2 H 0.759 0.03 1 565 65 65 ILE HD1 H 0.689 0.03 1 566 65 65 ILE C C 171.056 0.30 1 567 65 65 ILE CA C 61.831 0.30 1 568 65 65 ILE CB C 39.456 0.30 1 569 65 65 ILE CG1 C 28.499 0.30 1 570 65 65 ILE CG2 C 17.546 0.30 1 571 65 65 ILE CD1 C 13.233 0.30 1 572 65 65 ILE N N 124.316 0.30 1 573 66 66 THR H H 9.296 0.03 1 574 66 66 THR HA H 5.046 0.03 1 575 66 66 THR HB H 4.834 0.03 1 576 66 66 THR HG2 H 1.169 0.03 1 577 66 66 THR CA C 60.005 0.30 1 578 66 66 THR CB C 72.933 0.30 1 579 66 66 THR CG2 C 21.480 0.30 1 580 66 66 THR N N 121.240 0.30 1 581 67 67 SER H H 8.957 0.03 1 582 67 67 SER HA H 3.781 0.03 1 583 67 67 SER HB2 H 3.579 0.03 2 584 67 67 SER HB3 H 3.795 0.03 2 585 67 67 SER C C 171.896 0.30 1 586 67 67 SER CA C 62.194 0.30 1 587 67 67 SER CB C 61.654 0.30 1 588 67 67 SER N N 116.654 0.30 1 589 68 68 ARG H H 7.827 0.03 1 590 68 68 ARG HA H 3.812 0.03 1 591 68 68 ARG HB2 H 1.648 0.03 2 592 68 68 ARG HB3 H 1.648 0.03 2 593 68 68 ARG HG2 H 1.393 0.03 2 594 68 68 ARG HG3 H 1.593 0.03 2 595 68 68 ARG HD2 H 3.118 0.03 2 596 68 68 ARG HD3 H 3.118 0.03 2 597 68 68 ARG C C 175.801 0.30 1 598 68 68 ARG CA C 59.058 0.30 1 599 68 68 ARG CB C 29.013 0.30 1 600 68 68 ARG CG C 26.921 0.30 1 601 68 68 ARG CD C 42.800 0.30 1 602 68 68 ARG N N 122.440 0.30 1 603 69 69 GLU H H 7.509 0.03 1 604 69 69 GLU HA H 3.961 0.03 1 605 69 69 GLU HB2 H 1.937 0.03 2 606 69 69 GLU HG2 H 2.108 0.03 2 607 69 69 GLU HG3 H 2.383 0.03 2 608 69 69 GLU C C 175.726 0.30 1 609 69 69 GLU CA C 61.401 0.30 1 610 69 69 GLU CB C 28.870 0.30 1 611 69 69 GLU CG C 38.709 0.30 1 612 69 69 GLU N N 119.908 0.30 1 613 70 70 ILE H H 7.124 0.03 1 614 70 70 ILE HA H 3.387 0.03 1 615 70 70 ILE HB H 1.597 0.03 1 616 70 70 ILE HG12 H 1.137 0.03 2 617 70 70 ILE HG2 H 0.664 0.03 1 618 70 70 ILE HD1 H 0.345 0.03 1 619 70 70 ILE C C 173.662 0.30 1 620 70 70 ILE CA C 62.136 0.30 1 621 70 70 ILE CB C 34.241 0.30 1 622 70 70 ILE CG1 C 25.574 0.30 1 623 70 70 ILE CG2 C 18.334 0.30 1 624 70 70 ILE CD1 C 8.010 0.30 1 625 70 70 ILE N N 116.591 0.30 1 626 71 71 GLN H H 7.946 0.03 1 627 71 71 GLN HA H 3.533 0.03 1 628 71 71 GLN HB2 H 1.634 0.03 2 629 71 71 GLN HG3 H 2.120 0.03 2 630 71 71 GLN C C 174.610 0.30 1 631 71 71 GLN CA C 59.821 0.30 1 632 71 71 GLN CB C 28.605 0.30 1 633 71 71 GLN CG C 33.756 0.30 1 634 71 71 GLN N N 119.813 0.30 1 635 72 72 THR H H 8.051 0.03 1 636 72 72 THR HA H 3.732 0.03 1 637 72 72 THR HB H 4.003 0.03 1 638 72 72 THR HG2 H 1.185 0.03 1 639 72 72 THR C C 172.840 0.30 1 640 72 72 THR CA C 66.590 0.30 1 641 72 72 THR CB C 67.931 0.30 1 642 72 72 THR CG2 C 22.532 0.30 1 643 72 72 THR N N 115.853 0.30 1 644 73 73 ALA H H 7.858 0.03 1 645 73 73 ALA HA H 3.832 0.03 1 646 73 73 ALA HB H 1.411 0.03 1 647 73 73 ALA C C 176.275 0.30 1 648 73 73 ALA CA C 56.008 0.30 1 649 73 73 ALA CB C 19.093 0.30 1 650 73 73 ALA N N 123.362 0.30 1 651 74 74 VAL H H 8.444 0.03 1 652 74 74 VAL HA H 3.386 0.03 1 653 74 74 VAL HB H 2.469 0.03 1 654 74 74 VAL HG1 H 1.014 0.03 1 655 74 74 VAL HG2 H 1.133 0.03 1 656 74 74 VAL C C 172.106 0.30 1 657 74 74 VAL CA C 66.986 0.30 1 658 74 74 VAL CB C 30.970 0.30 1 659 74 74 VAL CG1 C 22.978 0.30 1 660 74 74 VAL CG2 C 25.185 0.30 1 661 74 74 VAL N N 117.904 0.30 1 662 75 75 ARG H H 7.830 0.03 1 663 75 75 ARG HA H 3.877 0.03 1 664 75 75 ARG HB3 H 1.861 0.03 2 665 75 75 ARG HG3 H 1.489 0.03 2 666 75 75 ARG HD2 H 3.108 0.03 2 667 75 75 ARG HD3 H 3.108 0.03 2 668 75 75 ARG C C 175.508 0.30 1 669 75 75 ARG CA C 58.989 0.30 1 670 75 75 ARG CB C 29.604 0.30 1 671 75 75 ARG CG C 26.972 0.30 1 672 75 75 ARG CD C 42.977 0.30 1 673 75 75 ARG N N 117.392 0.30 1 674 76 76 LEU H H 7.782 0.03 1 675 76 76 LEU HA H 4.199 0.03 1 676 76 76 LEU HB2 H 1.454 0.03 2 677 76 76 LEU HB3 H 1.765 0.03 2 678 76 76 LEU HD1 H 0.814 0.03 1 679 76 76 LEU HD2 H 0.794 0.03 1 680 76 76 LEU C C 176.485 0.30 1 681 76 76 LEU CA C 56.739 0.30 1 682 76 76 LEU CB C 42.480 0.30 1 683 76 76 LEU CD1 C 25.396 0.30 1 684 76 76 LEU CD2 C 23.017 0.30 1 685 76 76 LEU N N 118.118 0.30 1 686 77 77 LEU H H 7.863 0.03 1 687 77 77 LEU HA H 4.251 0.03 1 688 77 77 LEU HB2 H 1.240 0.03 2 689 77 77 LEU HB3 H 1.604 0.03 2 690 77 77 LEU HG H 1.653 0.03 1 691 77 77 LEU HD1 H 0.701 0.03 1 692 77 77 LEU HD2 H 0.771 0.03 1 693 77 77 LEU CA C 55.906 0.30 1 694 77 77 LEU CB C 44.393 0.30 1 695 77 77 LEU CD1 C 26.362 0.30 1 696 77 77 LEU CD2 C 23.104 0.30 1 697 77 77 LEU N N 117.667 0.30 1 698 78 78 LEU H H 8.220 0.03 1 699 78 78 LEU HA H 4.658 0.03 1 700 78 78 LEU HB2 H 1.282 0.03 2 701 78 78 LEU HB3 H 1.884 0.03 2 702 78 78 LEU HG H 1.822 0.03 1 703 78 78 LEU HD1 H 0.833 0.03 1 704 78 78 LEU HD2 H 0.861 0.03 1 705 78 78 LEU CA C 53.000 0.30 1 706 78 78 LEU CB C 40.169 0.30 1 707 78 78 LEU CG C 30.047 0.30 1 708 78 78 LEU CD1 C 25.894 0.30 1 709 78 78 LEU CD2 C 24.523 0.30 1 710 78 78 LEU N N 120.352 0.30 1 711 79 79 PRO HA H 4.563 0.03 1 712 79 79 PRO HB2 H 1.966 0.03 2 713 79 79 PRO HB3 H 2.270 0.03 2 714 79 79 PRO HG2 H 2.158 0.03 2 715 79 79 PRO HG3 H 2.275 0.03 2 716 79 79 PRO HD2 H 3.440 0.03 2 717 79 79 PRO HD3 H 4.000 0.03 2 718 79 79 PRO CA C 61.875 0.30 1 719 79 79 PRO CB C 32.008 0.30 1 720 79 79 PRO CG C 27.120 0.30 1 721 79 79 PRO CD C 50.533 0.30 1 722 80 80 GLY H H 8.146 0.03 1 723 80 80 GLY HA2 H 4.011 0.03 1 724 80 80 GLY HA3 H 3.719 0.03 1 725 80 80 GLY C C 173.679 0.30 1 726 80 80 GLY CA C 47.700 0.30 1 727 80 80 GLY N N 105.837 0.30 1 728 81 81 GLU H H 10.355 0.03 1 729 81 81 GLU HA H 4.111 0.03 1 730 81 81 GLU HB2 H 2.092 0.03 2 731 81 81 GLU HB3 H 2.417 0.03 2 732 81 81 GLU HG2 H 2.454 0.03 2 733 81 81 GLU HG3 H 2.355 0.03 2 734 81 81 GLU C C 176.756 0.30 1 735 81 81 GLU CA C 58.490 0.30 1 736 81 81 GLU CB C 28.681 0.30 1 737 81 81 GLU CG C 36.128 0.30 1 738 81 81 GLU N N 129.195 0.30 1 739 82 82 LEU H H 8.620 0.03 1 740 82 82 LEU HA H 4.351 0.03 1 741 82 82 LEU HB2 H 1.433 0.03 2 742 82 82 LEU HB3 H 2.045 0.03 2 743 82 82 LEU HG H 0.771 0.03 1 744 82 82 LEU HD1 H 0.779 0.03 1 745 82 82 LEU HD2 H 0.781 0.03 1 746 82 82 LEU CA C 57.819 0.30 1 747 82 82 LEU CB C 42.794 0.30 1 748 82 82 LEU CG C 26.000 0.30 1 749 82 82 LEU CD1 C 23.503 0.30 1 750 82 82 LEU CD2 C 25.984 0.30 1 751 82 82 LEU N N 123.248 0.30 1 752 83 83 ALA H H 7.430 0.03 1 753 83 83 ALA HA H 3.742 0.03 1 754 83 83 ALA HB H 1.410 0.03 1 755 83 83 ALA C C 176.429 0.30 1 756 83 83 ALA CA C 55.442 0.30 1 757 83 83 ALA CB C 18.324 0.30 1 758 83 83 ALA N N 119.556 0.30 1 759 84 84 LYS H H 7.190 0.03 1 760 84 84 LYS HA H 3.803 0.03 1 761 84 84 LYS HB2 H 1.844 0.03 2 762 84 84 LYS HB3 H 1.844 0.03 2 763 84 84 LYS HG2 H 1.504 0.03 2 764 84 84 LYS HG3 H 1.504 0.03 2 765 84 84 LYS CA C 59.343 0.30 1 766 84 84 LYS CB C 32.222 0.30 1 767 84 84 LYS CG C 24.880 0.30 1 768 84 84 LYS N N 116.435 0.30 1 769 85 85 HIS H H 8.462 0.03 1 770 85 85 HIS HA H 4.003 0.03 1 771 85 85 HIS HB2 H 2.768 0.03 2 772 85 85 HIS HB3 H 3.172 0.03 2 773 85 85 HIS C C 173.555 0.30 1 774 85 85 HIS CA C 58.960 0.30 1 775 85 85 HIS CB C 28.698 0.30 1 776 85 85 HIS N N 123.221 0.30 1 777 86 86 ALA H H 8.455 0.03 1 778 86 86 ALA HA H 3.463 0.03 1 779 86 86 ALA HB H 1.486 0.03 1 780 86 86 ALA C C 176.406 0.30 1 781 86 86 ALA CA C 55.810 0.30 1 782 86 86 ALA CB C 18.743 0.30 1 783 86 86 ALA N N 123.639 0.30 1 784 87 87 VAL H H 8.151 0.03 1 785 87 87 VAL HA H 4.204 0.03 1 786 87 87 VAL HB H 2.052 0.03 1 787 87 87 VAL HG1 H 0.858 0.03 1 788 87 87 VAL HG2 H 1.079 0.03 1 789 87 87 VAL C C 177.179 0.30 1 790 87 87 VAL CA C 64.353 0.30 1 791 87 87 VAL CB C 31.298 0.30 1 792 87 87 VAL CG1 C 20.360 0.30 1 793 87 87 VAL CG2 C 22.512 0.30 1 794 87 87 VAL N N 117.207 0.30 1 795 88 88 SER H H 7.471 0.03 1 796 88 88 SER HA H 4.055 0.03 1 797 88 88 SER HB2 H 3.854 0.03 2 798 88 88 SER HB3 H 3.854 0.03 2 799 88 88 SER C C 174.510 0.30 1 800 88 88 SER CA C 61.798 0.30 1 801 88 88 SER CB C 61.833 0.30 1 802 88 88 SER N N 118.284 0.30 1 803 89 89 GLU H H 8.099 0.03 1 804 89 89 GLU HA H 3.913 0.03 1 805 89 89 GLU HB2 H 1.674 0.03 2 806 89 89 GLU HB3 H 1.957 0.03 2 807 89 89 GLU HG2 H 2.095 0.03 2 808 89 89 GLU HG3 H 2.095 0.03 2 809 89 89 GLU C C 177.144 0.30 1 810 89 89 GLU CA C 58.833 0.30 1 811 89 89 GLU CB C 28.346 0.30 1 812 89 89 GLU CG C 35.869 0.30 1 813 89 89 GLU N N 121.358 0.30 1 814 90 90 GLY H H 8.675 0.03 1 815 90 90 GLY HA2 H 3.167 0.03 1 816 90 90 GLY HA3 H 2.031 0.03 1 817 90 90 GLY C C 172.082 0.30 1 818 90 90 GLY CA C 46.631 0.30 1 819 90 90 GLY N N 109.734 0.30 1 820 91 91 THR H H 8.003 0.03 1 821 91 91 THR HA H 3.805 0.03 1 822 91 91 THR HB H 4.163 0.03 1 823 91 91 THR HG2 H 1.244 0.03 1 824 91 91 THR C C 174.694 0.30 1 825 91 91 THR CA C 66.397 0.30 1 826 91 91 THR CB C 68.698 0.30 1 827 91 91 THR CG2 C 20.900 0.30 1 828 91 91 THR N N 116.722 0.30 1 829 92 92 LYS H H 7.950 0.03 1 830 92 92 LYS HA H 3.925 0.03 1 831 92 92 LYS HB2 H 1.859 0.03 2 832 92 92 LYS HB3 H 1.859 0.03 2 833 92 92 LYS HG2 H 1.486 0.03 2 834 92 92 LYS HG3 H 1.486 0.03 2 835 92 92 LYS HD2 H 1.591 0.03 2 836 92 92 LYS HD3 H 1.591 0.03 2 837 92 92 LYS HE2 H 2.869 0.03 2 838 92 92 LYS HE3 H 2.869 0.03 2 839 92 92 LYS C C 175.655 0.30 1 840 92 92 LYS CA C 59.511 0.30 1 841 92 92 LYS CB C 31.682 0.30 1 842 92 92 LYS CG C 24.293 0.30 1 843 92 92 LYS CD C 28.944 0.30 1 844 92 92 LYS CE C 41.590 0.30 1 845 92 92 LYS N N 124.479 0.30 1 846 93 93 ALA H H 7.646 0.03 1 847 93 93 ALA HA H 4.246 0.03 1 848 93 93 ALA HB H 1.433 0.03 1 849 93 93 ALA C C 177.129 0.30 1 850 93 93 ALA CA C 55.093 0.30 1 851 93 93 ALA CB C 18.835 0.30 1 852 93 93 ALA N N 121.796 0.30 1 853 94 94 VAL H H 8.056 0.03 1 854 94 94 VAL HA H 3.650 0.03 1 855 94 94 VAL HB H 2.264 0.03 1 856 94 94 VAL HG1 H 1.068 0.03 1 857 94 94 VAL HG2 H 1.221 0.03 1 858 94 94 VAL C C 176.209 0.30 1 859 94 94 VAL CA C 66.969 0.30 1 860 94 94 VAL CB C 31.418 0.30 1 861 94 94 VAL CG1 C 22.050 0.30 1 862 94 94 VAL CG2 C 24.318 0.30 1 863 94 94 VAL N N 117.731 0.30 1 864 95 95 THR H H 8.266 0.03 1 865 95 95 THR HA H 3.942 0.03 1 866 95 95 THR HB H 4.278 0.03 1 867 95 95 THR HG2 H 1.208 0.03 1 868 95 95 THR C C 174.062 0.30 1 869 95 95 THR CA C 66.610 0.30 1 870 95 95 THR CB C 68.546 0.30 1 871 95 95 THR CG2 C 21.020 0.30 1 872 95 95 THR N N 118.802 0.30 1 873 96 96 LYS H H 8.157 0.03 1 874 96 96 LYS HA H 3.971 0.03 1 875 96 96 LYS HB2 H 1.891 0.03 2 876 96 96 LYS HB3 H 1.891 0.03 2 877 96 96 LYS HG3 H 1.418 0.03 2 878 96 96 LYS HD3 H 1.530 0.03 2 879 96 96 LYS HE2 H 2.877 0.03 2 880 96 96 LYS HE3 H 2.877 0.03 2 881 96 96 LYS C C 176.043 0.30 1 882 96 96 LYS CA C 59.354 0.30 1 883 96 96 LYS CB C 32.175 0.30 1 884 96 96 LYS CD C 29.117 0.30 1 885 96 96 LYS N N 123.177 0.30 1 886 97 97 TYR H H 8.552 0.03 1 887 97 97 TYR HA H 4.097 0.03 1 888 97 97 TYR HB2 H 3.143 0.03 2 889 97 97 TYR HB3 H 3.260 0.03 2 890 97 97 TYR HD1 H 7.070 0.03 3 891 97 97 TYR HD2 H 7.070 0.03 3 892 97 97 TYR HE1 H 6.777 0.03 3 893 97 97 TYR HE2 H 6.777 0.03 3 894 97 97 TYR C C 175.004 0.30 1 895 97 97 TYR CA C 60.779 0.30 1 896 97 97 TYR CB C 39.563 0.30 1 897 97 97 TYR CD1 C 132.472 0.30 3 898 97 97 TYR CD2 C 132.472 0.30 3 899 97 97 TYR N N 120.123 0.30 1 900 98 98 THR H H 8.235 0.03 1 901 98 98 THR HA H 4.099 0.03 1 902 98 98 THR HB H 4.403 0.03 1 903 98 98 THR HG2 H 1.359 0.03 1 904 98 98 THR C C 172.851 0.30 1 905 98 98 THR CA C 63.848 0.30 1 906 98 98 THR CB C 69.405 0.30 1 907 98 98 THR CG2 C 21.341 0.30 1 908 98 98 THR N N 111.354 0.30 1 909 99 99 SER H H 7.726 0.03 1 910 99 99 SER HA H 4.494 0.03 1 911 99 99 SER HB2 H 3.963 0.03 2 912 99 99 SER HB3 H 4.003 0.03 2 913 99 99 SER C C 172.034 0.30 1 914 99 99 SER CA C 59.095 0.30 1 915 99 99 SER CB C 64.011 0.30 1 916 99 99 SER N N 116.794 0.30 1 917 100 100 SER H H 7.771 0.03 1 918 100 100 SER HA H 4.460 0.03 1 919 100 100 SER HB2 H 3.925 0.03 2 920 100 100 SER HB3 H 3.925 0.03 2 921 100 100 SER C C 171.665 0.30 1 922 100 100 SER CA C 58.431 0.30 1 923 100 100 SER CB C 64.065 0.30 1 924 100 100 SER N N 117.611 0.30 1 925 101 101 ALA H H 8.165 0.03 1 926 101 101 ALA HA H 4.273 0.03 1 927 101 101 ALA HB H 1.337 0.03 1 928 101 101 ALA C C 175.282 0.30 1 929 101 101 ALA CA C 52.716 0.30 1 930 101 101 ALA CB C 18.771 0.30 1 931 101 101 ALA N N 125.934 0.30 1 932 103 103 ALA H H 7.818 0.03 1 933 103 103 ALA HA H 4.353 0.03 1 934 103 103 ALA HB H 1.383 0.03 1 935 103 103 ALA CA C 52.190 0.30 1 936 103 103 ALA CB C 19.179 0.30 1 937 103 103 ALA N N 123.656 0.30 1 938 104 104 LYS H H 8.171 0.03 1 939 104 104 LYS HA H 4.252 0.03 1 940 104 104 LYS HB2 H 1.895 0.03 2 941 104 104 LYS HB3 H 1.895 0.03 2 942 104 104 LYS C C 174.224 0.30 1 943 104 104 LYS CA C 57.095 0.30 1 944 104 104 LYS CB C 32.394 0.30 1 945 104 104 LYS N N 119.280 0.30 1 946 105 105 THR H H 7.698 0.03 1 947 105 105 THR HA H 4.553 0.03 1 948 105 105 THR HB H 4.530 0.03 1 949 105 105 THR HG2 H 1.259 0.03 1 950 105 105 THR CA C 60.362 0.30 1 951 105 105 THR CB C 70.520 0.30 1 952 105 105 THR CG2 C 21.577 0.30 1 953 105 105 THR N N 110.503 0.30 1 954 106 106 ARG H H 8.941 0.03 1 955 106 106 ARG HB2 H 1.879 0.03 2 956 106 106 ARG HB3 H 1.879 0.03 2 957 106 106 ARG CA C 58.635 0.30 1 958 106 106 ARG N N 123.277 0.30 1 959 107 107 SER H H 8.602 0.03 1 960 107 107 SER HA H 4.332 0.03 1 961 107 107 SER HB2 H 3.890 0.03 2 962 107 107 SER HB3 H 3.965 0.03 2 963 107 107 SER CA C 61.058 0.30 1 964 107 107 SER CB C 63.288 0.30 1 965 107 107 SER N N 115.731 0.30 1 966 108 108 SER H H 7.939 0.03 1 967 108 108 SER HA H 4.423 0.03 1 968 108 108 SER HB2 H 3.913 0.03 2 969 108 108 SER HB3 H 3.972 0.03 2 970 108 108 SER CA C 59.911 0.30 1 971 108 108 SER CB C 63.027 0.30 1 972 109 109 ARG H H 8.338 0.03 1 973 109 109 ARG HA H 4.071 0.03 1 974 109 109 ARG HB2 H 1.880 0.03 2 975 109 109 ARG HB3 H 1.961 0.03 2 976 109 109 ARG HG3 H 1.546 0.03 2 977 109 109 ARG HD2 H 2.839 0.03 2 978 109 109 ARG HD3 H 3.049 0.03 2 979 109 109 ARG CA C 58.137 0.30 1 980 109 109 ARG CB C 30.730 0.30 1 981 109 109 ARG CG C 26.933 0.30 1 982 109 109 ARG CD C 43.640 0.30 1 983 109 109 ARG N N 123.712 0.30 1 984 110 110 ALA H H 7.809 0.03 1 985 110 110 ALA HA H 4.391 0.03 1 986 110 110 ALA HB H 1.480 0.03 1 987 110 110 ALA C C 173.669 0.30 1 988 110 110 ALA CA C 52.166 0.30 1 989 110 110 ALA CB C 19.929 0.30 1 990 110 110 ALA N N 119.586 0.30 1 991 111 111 GLY H H 7.931 0.03 1 992 111 111 GLY HA2 H 3.886 0.03 2 993 111 111 GLY HA3 H 3.886 0.03 2 994 111 111 GLY C C 171.480 0.30 1 995 111 111 GLY CA C 45.540 0.30 1 996 111 111 GLY N N 107.232 0.30 1 997 112 112 LEU H H 7.882 0.03 1 998 112 112 LEU HA H 3.950 0.03 1 999 112 112 LEU HB2 H 1.633 0.03 2 1000 112 112 LEU HB3 H 1.869 0.03 2 1001 112 112 LEU HG H 1.606 0.03 1 1002 112 112 LEU HD1 H 0.766 0.03 1 1003 112 112 LEU HD2 H 0.868 0.03 1 1004 112 112 LEU CA C 54.117 0.30 1 1005 112 112 LEU CB C 43.356 0.30 1 1006 112 112 LEU CG C 26.162 0.30 1 1007 112 112 LEU CD1 C 26.214 0.30 1 1008 112 112 LEU CD2 C 22.044 0.30 1 1009 112 112 LEU N N 120.213 0.30 1 1010 113 113 GLN H H 7.949 0.03 1 1011 113 113 GLN HA H 4.454 0.03 1 1012 113 113 GLN HB2 H 1.631 0.03 2 1013 113 113 GLN HB3 H 1.925 0.03 2 1014 113 113 GLN HG2 H 2.248 0.03 2 1015 113 113 GLN HG3 H 2.618 0.03 2 1016 113 113 GLN HE21 H 7.539 0.03 2 1017 113 113 GLN HE22 H 6.563 0.03 2 1018 113 113 GLN C C 175.179 0.30 1 1019 113 113 GLN CA C 55.944 0.30 1 1020 113 113 GLN CB C 29.544 0.30 1 1021 113 113 GLN CG C 33.487 0.30 1 1022 113 113 GLN N N 120.110 0.30 1 1023 113 113 GLN NE2 N 112.919 0.30 1 1024 114 114 PHE H H 8.736 0.03 1 1025 114 114 PHE HA H 4.014 0.03 1 1026 114 114 PHE HB2 H 3.471 0.03 2 1027 114 114 PHE HB3 H 3.471 0.03 2 1028 114 114 PHE HD1 H 6.997 0.03 3 1029 114 114 PHE HD2 H 6.997 0.03 3 1030 114 114 PHE HE1 H 6.789 0.03 3 1031 114 114 PHE HE2 H 6.789 0.03 3 1032 114 114 PHE HZ H 6.989 0.03 1 1033 114 114 PHE CA C 57.319 0.30 1 1034 114 114 PHE CB C 39.453 0.30 1 1035 114 114 PHE N N 122.557 0.30 1 1036 115 115 PRO HA H 4.484 0.03 1 1037 115 115 PRO HD2 H 1.895 0.03 2 1038 115 115 PRO HD3 H 2.756 0.03 2 1039 115 115 PRO C C 173.185 0.30 1 1040 115 115 PRO CA C 61.630 0.30 1 1041 115 115 PRO CB C 30.532 0.30 1 1042 115 115 PRO CD C 48.698 0.30 1 1043 116 116 VAL H H 8.080 0.03 1 1044 116 116 VAL HA H 3.216 0.03 1 1045 116 116 VAL HB H 1.885 0.03 1 1046 116 116 VAL HG1 H 0.931 0.03 1 1047 116 116 VAL HG2 H 0.685 0.03 1 1048 116 116 VAL C C 175.001 0.30 1 1049 116 116 VAL CA C 66.594 0.30 1 1050 116 116 VAL CB C 32.079 0.30 1 1051 116 116 VAL CG1 C 23.888 0.30 1 1052 116 116 VAL CG2 C 22.014 0.30 1 1053 116 116 VAL N N 128.250 0.30 1 1054 117 117 GLY H H 9.074 0.03 1 1055 117 117 GLY HA2 H 4.039 0.03 1 1056 117 117 GLY HA3 H 3.866 0.03 1 1057 117 117 GLY C C 174.563 0.30 1 1058 117 117 GLY CA C 47.128 0.30 1 1059 117 117 GLY N N 108.625 0.30 1 1060 118 118 ARG H H 7.506 0.03 1 1061 118 118 ARG HA H 4.052 0.03 1 1062 118 118 ARG HB3 H 1.944 0.03 2 1063 118 118 ARG C C 175.502 0.30 1 1064 118 118 ARG CA C 58.352 0.30 1 1065 118 118 ARG CB C 29.216 0.30 1 1066 118 118 ARG N N 122.245 0.30 1 1067 119 119 VAL H H 7.754 0.03 1 1068 119 119 VAL HA H 3.596 0.03 1 1069 119 119 VAL HB H 2.293 0.03 1 1070 119 119 VAL HG1 H 1.072 0.03 2 1071 119 119 VAL HG2 H 1.072 0.03 2 1072 119 119 VAL C C 174.701 0.30 1 1073 119 119 VAL CA C 66.904 0.30 1 1074 119 119 VAL CB C 30.876 0.30 1 1075 119 119 VAL CG1 C 22.584 0.30 2 1076 119 119 VAL CG2 C 22.584 0.30 2 1077 119 119 VAL N N 119.558 0.30 1 1078 120 120 HIS H H 8.661 0.03 1 1079 120 120 HIS HA H 4.065 0.03 1 1080 120 120 HIS HB2 H 3.059 0.03 2 1081 120 120 HIS HB3 H 3.606 0.03 2 1082 120 120 HIS HD2 H 6.909 0.03 1 1083 120 120 HIS CA C 59.473 0.30 1 1084 120 120 HIS CB C 31.587 0.30 1 1085 120 120 HIS N N 120.576 0.30 1 1086 121 121 ARG H H 8.090 0.03 1 1087 121 121 ARG HB3 H 1.942 0.03 2 1088 121 121 ARG C C 176.295 0.30 1 1089 121 121 ARG CA C 59.587 0.30 1 1090 121 121 ARG CB C 29.027 0.30 1 1091 121 121 ARG N N 119.031 0.30 1 1092 122 122 LEU H H 8.441 0.03 1 1093 122 122 LEU HA H 4.051 0.03 1 1094 122 122 LEU HB2 H 1.341 0.03 2 1095 122 122 LEU HB3 H 1.819 0.03 2 1096 122 122 LEU HG H 1.714 0.03 1 1097 122 122 LEU HD1 H 0.448 0.03 1 1098 122 122 LEU HD2 H 0.647 0.03 1 1099 122 122 LEU C C 178.324 0.30 1 1100 122 122 LEU CA C 57.907 0.30 1 1101 122 122 LEU CB C 42.517 0.30 1 1102 122 122 LEU CG C 26.514 0.30 1 1103 122 122 LEU CD1 C 25.218 0.30 1 1104 122 122 LEU CD2 C 22.261 0.30 1 1105 122 122 LEU N N 120.218 0.30 1 1106 123 123 LEU H H 8.386 0.03 1 1107 123 123 LEU HA H 4.459 0.03 1 1108 123 123 LEU HB2 H 1.414 0.03 2 1109 123 123 LEU HG H 2.024 0.03 1 1110 123 123 LEU HD1 H 0.644 0.03 1 1111 123 123 LEU HD2 H 0.527 0.03 1 1112 123 123 LEU C C 176.268 0.30 1 1113 123 123 LEU CA C 57.551 0.30 1 1114 123 123 LEU CB C 42.380 0.30 1 1115 123 123 LEU CG C 27.135 0.30 1 1116 123 123 LEU CD1 C 25.767 0.30 1 1117 123 123 LEU CD2 C 22.796 0.30 1 1118 123 123 LEU N N 120.025 0.30 1 1119 124 124 ARG H H 7.994 0.03 1 1120 124 124 ARG HA H 4.246 0.03 1 1121 124 124 ARG HB3 H 1.925 0.03 2 1122 124 124 ARG HD2 H 3.131 0.03 2 1123 124 124 ARG HD3 H 3.131 0.03 2 1124 124 124 ARG CA C 58.284 0.30 1 1125 124 124 ARG CB C 29.685 0.30 1 1126 124 124 ARG N N 118.258 0.30 1 1127 125 125 LYS H H 8.643 0.03 1 1128 125 125 LYS HA H 4.249 0.03 1 1129 125 125 LYS HB2 H 1.917 0.03 2 1130 125 125 LYS HB3 H 1.917 0.03 2 1131 125 125 LYS HG2 H 1.546 0.03 2 1132 125 125 LYS HG3 H 1.546 0.03 2 1133 125 125 LYS C C 175.223 0.30 1 1134 125 125 LYS CA C 58.044 0.30 1 1135 125 125 LYS CB C 32.251 0.30 1 1136 125 125 LYS N N 120.214 0.30 1 1137 126 126 GLY H H 7.700 0.03 1 1138 126 126 GLY HA2 H 3.947 0.03 1 1139 126 126 GLY HA3 H 3.502 0.03 1 1140 126 126 GLY C C 170.351 0.30 1 1141 126 126 GLY CA C 45.354 0.30 1 1142 126 126 GLY N N 104.929 0.30 1 1143 127 127 ASN H H 7.868 0.03 1 1144 127 127 ASN HA H 4.400 0.03 1 1145 127 127 ASN HB2 H 2.540 0.03 2 1146 127 127 ASN HB3 H 2.880 0.03 2 1147 127 127 ASN HD21 H 7.399 0.03 2 1148 127 127 ASN HD22 H 6.685 0.03 2 1149 127 127 ASN C C 174.295 0.30 1 1150 127 127 ASN CA C 53.896 0.30 1 1151 127 127 ASN CB C 36.809 0.30 1 1152 127 127 ASN N N 115.637 0.30 1 1153 127 127 ASN ND2 N 112.903 0.30 1 1154 128 128 TYR H H 7.790 0.03 1 1155 128 128 TYR HA H 4.260 0.03 1 1156 128 128 TYR HB2 H 2.749 0.03 2 1157 128 128 TYR HB3 H 2.977 0.03 2 1158 128 128 TYR HD1 H 7.319 0.03 3 1159 128 128 TYR HD2 H 7.319 0.03 3 1160 128 128 TYR HE1 H 6.835 0.03 3 1161 128 128 TYR HE2 H 6.835 0.03 3 1162 128 128 TYR C C 173.662 0.30 1 1163 128 128 TYR CA C 60.017 0.30 1 1164 128 128 TYR CB C 38.588 0.30 1 1165 128 128 TYR CD1 C 130.111 0.30 3 1166 128 128 TYR CD2 C 130.111 0.30 3 1167 128 128 TYR N N 117.302 0.30 1 1168 129 129 SER H H 8.017 0.03 1 1169 129 129 SER HA H 4.408 0.03 1 1170 129 129 SER HB2 H 3.672 0.03 2 1171 129 129 SER HB3 H 3.925 0.03 2 1172 129 129 SER C C 170.591 0.30 1 1173 129 129 SER CA C 58.090 0.30 1 1174 129 129 SER CB C 63.511 0.30 1 1175 129 129 SER N N 112.070 0.30 1 1176 130 130 GLU H H 8.500 0.03 1 1177 130 130 GLU HA H 4.202 0.03 1 1178 130 130 GLU HB2 H 2.146 0.03 2 1179 130 130 GLU HB3 H 2.146 0.03 2 1180 130 130 GLU HG2 H 2.269 0.03 2 1181 130 130 GLU HG3 H 2.359 0.03 2 1182 130 130 GLU C C 174.584 0.30 1 1183 130 130 GLU CA C 58.720 0.30 1 1184 130 130 GLU CB C 29.881 0.30 1 1185 130 130 GLU CG C 36.549 0.30 1 1186 130 130 GLU N N 122.042 0.30 1 1187 131 131 ARG H H 8.088 0.03 1 1188 131 131 ARG HA H 4.247 0.03 1 1189 131 131 ARG HB2 H 1.579 0.03 2 1190 131 131 ARG HB3 H 1.854 0.03 2 1191 131 131 ARG HD2 H 3.124 0.03 2 1192 131 131 ARG HD3 H 3.124 0.03 2 1193 131 131 ARG C C 173.142 0.30 1 1194 131 131 ARG CA C 54.646 0.30 1 1195 131 131 ARG CB C 33.000 0.30 1 1196 131 131 ARG N N 115.841 0.30 1 1197 132 132 VAL H H 8.852 0.03 1 1198 132 132 VAL HA H 4.487 0.03 1 1199 132 132 VAL HB H 1.957 0.03 1 1200 132 132 VAL HG1 H 0.911 0.03 1 1201 132 132 VAL HG2 H 0.815 0.03 1 1202 132 132 VAL C C 173.139 0.30 1 1203 132 132 VAL CA C 60.995 0.30 1 1204 132 132 VAL CB C 34.456 0.30 1 1205 132 132 VAL CG1 C 21.957 0.30 1 1206 132 132 VAL CG2 C 21.340 0.30 1 1207 132 132 VAL N N 124.871 0.30 1 1208 133 133 GLY H H 9.096 0.03 1 1209 133 133 GLY HA2 H 4.163 0.03 1 1210 133 133 GLY HA3 H 3.914 0.03 1 1211 133 133 GLY C C 171.653 0.30 1 1212 133 133 GLY CA C 45.192 0.30 1 1213 133 133 GLY N N 116.342 0.30 1 1214 134 134 ALA H H 8.502 0.03 1 1215 134 134 ALA HA H 3.861 0.03 1 1216 134 134 ALA HB H 1.495 0.03 1 1217 134 134 ALA C C 176.352 0.30 1 1218 134 134 ALA CA C 54.909 0.30 1 1219 134 134 ALA CB C 18.630 0.30 1 1220 134 134 ALA N N 123.497 0.30 1 1221 135 135 GLY H H 8.637 0.03 1 1222 135 135 GLY HA2 H 3.926 0.03 1 1223 135 135 GLY HA3 H 3.751 0.03 1 1224 135 135 GLY C C 172.726 0.30 1 1225 135 135 GLY CA C 45.416 0.30 1 1226 135 135 GLY N N 104.964 0.30 1 1227 136 136 ALA H H 7.521 0.03 1 1228 136 136 ALA HA H 3.785 0.03 1 1229 136 136 ALA HB H 1.117 0.03 1 1230 136 136 ALA CA C 56.418 0.30 1 1231 136 136 ALA CB C 15.798 0.30 1 1232 136 136 ALA N N 124.447 0.30 1 1233 137 137 PRO HA H 4.049 0.03 1 1234 137 137 PRO HB3 H 1.973 0.03 2 1235 137 137 PRO HG2 H 1.441 0.03 2 1236 137 137 PRO HG3 H 1.716 0.03 2 1237 137 137 PRO HD2 H 3.130 0.03 2 1238 137 137 PRO HD3 H 3.963 0.03 2 1239 137 137 PRO C C 174.568 0.30 1 1240 137 137 PRO CA C 64.989 0.30 1 1241 137 137 PRO CB C 30.872 0.30 1 1242 137 137 PRO CG C 27.755 0.30 1 1243 137 137 PRO CD C 50.020 0.30 1 1244 138 138 VAL H H 6.225 0.03 1 1245 138 138 VAL HA H 3.261 0.03 1 1246 138 138 VAL HB H 1.914 0.03 1 1247 138 138 VAL HG1 H 0.684 0.03 1 1248 138 138 VAL HG2 H 0.307 0.03 1 1249 138 138 VAL CA C 65.654 0.30 1 1250 138 138 VAL CB C 31.261 0.30 1 1251 138 138 VAL CG1 C 22.004 0.30 1 1252 138 138 VAL CG2 C 21.429 0.30 1 1253 138 138 VAL N N 118.403 0.30 1 1254 139 139 TYR H H 7.868 0.03 1 1255 139 139 TYR HA H 3.789 0.03 1 1256 139 139 TYR HB2 H 2.785 0.03 2 1257 139 139 TYR HB3 H 3.256 0.03 2 1258 139 139 TYR HD1 H 6.763 0.03 3 1259 139 139 TYR HD2 H 6.763 0.03 3 1260 139 139 TYR HE1 H 6.512 0.03 3 1261 139 139 TYR HE2 H 6.512 0.03 3 1262 139 139 TYR C C 176.029 0.30 1 1263 139 139 TYR CA C 60.320 0.30 1 1264 139 139 TYR CB C 38.373 0.30 1 1265 139 139 TYR N N 120.549 0.30 1 1266 140 140 LEU H H 8.288 0.03 1 1267 140 140 LEU HA H 3.981 0.03 1 1268 140 140 LEU HB3 H 1.838 0.03 2 1269 140 140 LEU HD1 H 0.623 0.03 1 1270 140 140 LEU HD2 H 0.814 0.03 1 1271 140 140 LEU C C 175.109 0.30 1 1272 140 140 LEU CA C 57.862 0.30 1 1273 140 140 LEU CB C 41.605 0.30 1 1274 140 140 LEU CD1 C 26.716 0.30 1 1275 140 140 LEU CD2 C 23.205 0.30 1 1276 140 140 LEU N N 115.929 0.30 1 1277 141 141 ALA H H 8.425 0.03 1 1278 141 141 ALA HA H 3.808 0.03 1 1279 141 141 ALA HB H 1.386 0.03 1 1280 141 141 ALA C C 175.397 0.30 1 1281 141 141 ALA CA C 55.846 0.30 1 1282 141 141 ALA CB C 17.902 0.30 1 1283 141 141 ALA N N 121.084 0.30 1 1284 142 142 ALA H H 7.854 0.03 1 1285 142 142 ALA HA H 3.971 0.03 1 1286 142 142 ALA HB H 1.377 0.03 1 1287 142 142 ALA C C 177.803 0.30 1 1288 142 142 ALA CA C 54.641 0.30 1 1289 142 142 ALA CB C 18.973 0.30 1 1290 142 142 ALA N N 118.777 0.30 1 1291 143 143 VAL H H 7.922 0.03 1 1292 143 143 VAL HA H 3.535 0.03 1 1293 143 143 VAL HB H 2.280 0.03 1 1294 143 143 VAL HG1 H 0.874 0.03 1 1295 143 143 VAL HG2 H 1.136 0.03 1 1296 143 143 VAL C C 174.661 0.30 1 1297 143 143 VAL CA C 66.941 0.30 1 1298 143 143 VAL CB C 31.279 0.30 1 1299 143 143 VAL CG1 C 20.804 0.30 1 1300 143 143 VAL CG2 C 23.540 0.30 1 1301 143 143 VAL N N 119.906 0.30 1 1302 144 144 LEU H H 8.225 0.03 1 1303 144 144 LEU HA H 3.704 0.03 1 1304 144 144 LEU HB2 H 1.717 0.03 2 1305 144 144 LEU HB3 H 1.887 0.03 2 1306 144 144 LEU HD1 H 0.739 0.03 1 1307 144 144 LEU HD2 H 0.838 0.03 1 1308 144 144 LEU C C 176.261 0.30 1 1309 144 144 LEU CA C 57.799 0.30 1 1310 144 144 LEU CB C 40.686 0.30 1 1311 144 144 LEU CD1 C 21.823 0.30 1 1312 144 144 LEU CD2 C 25.628 0.30 1 1313 144 144 LEU N N 118.863 0.30 1 1314 145 145 GLU H H 8.079 0.03 1 1315 145 145 GLU HA H 3.774 0.03 1 1316 145 145 GLU HB2 H 1.850 0.03 2 1317 145 145 GLU HB3 H 1.850 0.03 2 1318 145 145 GLU HG3 H 2.730 0.03 2 1319 145 145 GLU C C 174.137 0.30 1 1320 145 145 GLU CA C 59.814 0.30 1 1321 145 145 GLU CB C 29.201 0.30 1 1322 145 145 GLU N N 123.536 0.30 1 1323 146 146 TYR H H 7.983 0.03 1 1324 146 146 TYR HA H 4.191 0.03 1 1325 146 146 TYR HB3 H 3.169 0.03 2 1326 146 146 TYR HD1 H 6.809 0.03 3 1327 146 146 TYR HD2 H 6.809 0.03 3 1328 146 146 TYR C C 173.560 0.30 1 1329 146 146 TYR CA C 60.355 0.30 1 1330 146 146 TYR CB C 38.007 0.30 1 1331 146 146 TYR N N 119.833 0.30 1 1332 147 147 LEU H H 8.077 0.03 1 1333 147 147 LEU HA H 3.287 0.03 1 1334 147 147 LEU HB2 H 0.942 0.03 2 1335 147 147 LEU HB3 H 1.704 0.03 2 1336 147 147 LEU HD1 H 0.806 0.03 1 1337 147 147 LEU HD2 H 0.751 0.03 1 1338 147 147 LEU C C 175.730 0.30 1 1339 147 147 LEU CA C 57.393 0.30 1 1340 147 147 LEU CB C 41.454 0.30 1 1341 147 147 LEU CD1 C 27.053 0.30 1 1342 147 147 LEU CD2 C 23.713 0.30 1 1343 147 147 LEU N N 118.166 0.30 1 1344 148 148 THR H H 7.593 0.03 1 1345 148 148 THR HA H 3.419 0.03 1 1346 148 148 THR HB H 4.252 0.03 1 1347 148 148 THR HG2 H 1.164 0.03 1 1348 148 148 THR CA C 68.185 0.30 1 1349 148 148 THR CB C 67.029 0.30 1 1350 148 148 THR CG2 C 22.484 0.30 1 1351 148 148 THR N N 115.758 0.30 1 1352 151 151 ILE H H 7.810 0.03 1 1353 151 151 ILE HA H 3.270 0.03 1 1354 151 151 ILE HB H 1.660 0.03 1 1355 151 151 ILE HG12 H 0.802 0.03 2 1356 151 151 ILE HG13 H 0.802 0.03 2 1357 151 151 ILE HG2 H 0.818 0.03 1 1358 151 151 ILE HD1 H 0.498 0.03 1 1359 151 151 ILE C C 175.518 0.30 1 1360 151 151 ILE CA C 65.835 0.30 1 1361 151 151 ILE CB C 39.026 0.30 1 1362 151 151 ILE CG1 C 29.784 0.30 1 1363 151 151 ILE CG2 C 18.266 0.30 1 1364 151 151 ILE CD1 C 13.277 0.30 1 1365 151 151 ILE N N 117.102 0.30 1 1366 152 152 LEU H H 8.514 0.03 1 1367 152 152 LEU HA H 3.939 0.03 1 1368 152 152 LEU HD1 H 0.798 0.03 1 1369 152 152 LEU HD2 H 0.767 0.03 1 1370 152 152 LEU C C 177.610 0.30 1 1371 152 152 LEU CA C 57.300 0.30 1 1372 152 152 LEU CB C 41.609 0.30 1 1373 152 152 LEU CD1 C 27.325 0.30 1 1374 152 152 LEU CD2 C 21.373 0.30 1 1375 152 152 LEU N N 117.178 0.30 1 1376 153 153 GLU H H 9.123 0.03 1 1377 153 153 GLU HA H 3.950 0.03 1 1378 153 153 GLU HB2 H 2.018 0.03 2 1379 153 153 GLU HB3 H 2.238 0.03 2 1380 153 153 GLU HG2 H 2.004 0.03 2 1381 153 153 GLU HG3 H 2.154 0.03 2 1382 153 153 GLU C C 177.566 0.30 1 1383 153 153 GLU CA C 59.170 0.30 1 1384 153 153 GLU CB C 28.496 0.30 1 1385 153 153 GLU CG C 34.664 0.30 1 1386 153 153 GLU N N 123.823 0.30 1 1387 154 154 LEU H H 7.730 0.03 1 1388 154 154 LEU HA H 4.128 0.03 1 1389 154 154 LEU HB3 H 1.542 0.03 2 1390 154 154 LEU HG H 1.983 0.03 1 1391 154 154 LEU HD1 H 0.875 0.03 1 1392 154 154 LEU HD2 H 0.918 0.03 1 1393 154 154 LEU C C 178.132 0.30 1 1394 154 154 LEU CA C 57.944 0.30 1 1395 154 154 LEU CB C 41.362 0.30 1 1396 154 154 LEU CG C 27.366 0.30 1 1397 154 154 LEU CD1 C 25.441 0.30 1 1398 154 154 LEU CD2 C 22.713 0.30 1 1399 154 154 LEU N N 120.120 0.30 1 1400 155 155 ALA H H 9.468 0.03 1 1401 155 155 ALA HA H 4.085 0.03 1 1402 155 155 ALA HB H 1.385 0.03 1 1403 155 155 ALA C C 176.999 0.30 1 1404 155 155 ALA CA C 54.979 0.30 1 1405 155 155 ALA CB C 18.547 0.30 1 1406 155 155 ALA N N 125.066 0.30 1 1407 156 156 GLY H H 8.830 0.03 1 1408 156 156 GLY HA2 H 3.331 0.03 1 1409 156 156 GLY HA3 H 3.016 0.03 1 1410 156 156 GLY C C 172.979 0.30 1 1411 156 156 GLY CA C 45.594 0.30 1 1412 156 156 GLY N N 106.062 0.30 1 1413 157 157 ASN H H 7.686 0.03 1 1414 157 157 ASN HA H 4.348 0.03 1 1415 157 157 ASN HB2 H 2.952 0.03 2 1416 157 157 ASN HB3 H 3.012 0.03 2 1417 157 157 ASN HD21 H 7.532 0.03 2 1418 157 157 ASN HD22 H 7.013 0.03 2 1419 157 157 ASN C C 174.124 0.30 1 1420 157 157 ASN CA C 55.361 0.30 1 1421 157 157 ASN CB C 36.618 0.30 1 1422 157 157 ASN N N 123.707 0.30 1 1423 157 157 ASN ND2 N 109.803 0.30 1 1424 158 158 ALA H H 7.514 0.03 1 1425 158 158 ALA HA H 4.130 0.03 1 1426 158 158 ALA HB H 1.512 0.03 1 1427 158 158 ALA C C 177.332 0.30 1 1428 158 158 ALA CA C 54.848 0.30 1 1429 158 158 ALA CB C 16.781 0.30 1 1430 158 158 ALA N N 123.751 0.30 1 1431 159 159 ALA H H 7.725 0.03 1 1432 159 159 ALA HA H 2.691 0.03 1 1433 159 159 ALA HB H 0.873 0.03 1 1434 159 159 ALA C C 176.471 0.30 1 1435 159 159 ALA CA C 55.117 0.30 1 1436 159 159 ALA CB C 16.800 0.30 1 1437 159 159 ALA N N 122.658 0.30 1 1438 160 160 ARG H H 7.703 0.03 1 1439 160 160 ARG HA H 4.389 0.03 1 1440 160 160 ARG HB2 H 1.830 0.03 2 1441 160 160 ARG HB3 H 1.934 0.03 2 1442 160 160 ARG HG2 H 1.506 0.03 2 1443 160 160 ARG HG3 H 1.506 0.03 2 1444 160 160 ARG HD3 H 3.172 0.03 2 1445 160 160 ARG C C 178.576 0.30 1 1446 160 160 ARG CA C 58.846 0.30 1 1447 160 160 ARG CB C 29.138 0.30 1 1448 160 160 ARG CG C 26.539 0.30 1 1449 160 160 ARG N N 119.694 0.30 1 1450 161 161 ASP H H 8.472 0.03 1 1451 161 161 ASP HA H 4.405 0.03 1 1452 161 161 ASP HB2 H 2.658 0.03 2 1453 161 161 ASP HB3 H 2.723 0.03 2 1454 161 161 ASP C C 174.094 0.30 1 1455 161 161 ASP CA C 56.940 0.30 1 1456 161 161 ASP CB C 40.036 0.30 1 1457 161 161 ASP N N 123.059 0.30 1 1458 162 162 ASN H H 7.401 0.03 1 1459 162 162 ASN HA H 4.831 0.03 1 1460 162 162 ASN HB2 H 2.697 0.03 2 1461 162 162 ASN HB3 H 2.926 0.03 2 1462 162 162 ASN HD21 H 7.825 0.03 2 1463 162 162 ASN HD22 H 7.205 0.03 2 1464 162 162 ASN C C 170.611 0.30 1 1465 162 162 ASN CA C 52.846 0.30 1 1466 162 162 ASN CB C 40.656 0.30 1 1467 162 162 ASN N N 117.421 0.30 1 1468 162 162 ASN ND2 N 113.597 0.30 1 1469 163 163 LYS H H 8.129 0.03 1 1470 163 163 LYS HA H 3.915 0.03 1 1471 163 163 LYS HB3 H 1.715 0.03 2 1472 163 163 LYS HG2 H 1.372 0.03 2 1473 163 163 LYS HG3 H 1.372 0.03 2 1474 163 163 LYS C C 172.786 0.30 1 1475 163 163 LYS CA C 56.884 0.30 1 1476 163 163 LYS CB C 28.401 0.30 1 1477 163 163 LYS N N 115.958 0.30 1 1478 164 164 LYS H H 8.165 0.03 1 1479 164 164 LYS HA H 4.886 0.03 1 1480 164 164 LYS HB2 H 1.739 0.03 2 1481 164 164 LYS HB3 H 2.135 0.03 2 1482 164 164 LYS HG2 H 1.576 0.03 2 1483 164 164 LYS HG3 H 1.576 0.03 2 1484 164 164 LYS HD2 H 1.774 0.03 2 1485 164 164 LYS HD3 H 1.774 0.03 2 1486 164 164 LYS HE3 H 3.098 0.03 2 1487 164 164 LYS C C 174.315 0.30 1 1488 164 164 LYS CA C 52.937 0.30 1 1489 164 164 LYS CB C 34.474 0.30 1 1490 164 164 LYS CG C 24.500 0.30 1 1491 164 164 LYS CD C 27.573 0.30 1 1492 164 164 LYS N N 117.376 0.30 1 1493 165 165 THR H H 8.462 0.03 1 1494 165 165 THR HA H 4.395 0.03 1 1495 165 165 THR HB H 4.604 0.03 1 1496 165 165 THR HG2 H 1.146 0.03 1 1497 165 165 THR C C 170.982 0.30 1 1498 165 165 THR CA C 61.012 0.30 1 1499 165 165 THR CB C 68.855 0.30 1 1500 165 165 THR CG2 C 21.338 0.30 1 1501 165 165 THR N N 109.942 0.30 1 1502 166 166 ARG H H 7.110 0.03 1 1503 166 166 ARG HA H 4.376 0.03 1 1504 166 166 ARG HB2 H 1.552 0.03 2 1505 166 166 ARG HB3 H 1.552 0.03 2 1506 166 166 ARG HG2 H 1.338 0.03 2 1507 166 166 ARG HG3 H 1.338 0.03 2 1508 166 166 ARG HD2 H 2.999 0.03 2 1509 166 166 ARG HD3 H 2.999 0.03 2 1510 166 166 ARG C C 171.150 0.30 1 1511 166 166 ARG CA C 54.596 0.30 1 1512 166 166 ARG CB C 33.076 0.30 1 1513 166 166 ARG CG C 26.799 0.30 1 1514 166 166 ARG CD C 43.332 0.30 1 1515 166 166 ARG N N 119.734 0.30 1 1516 167 167 ILE H H 8.450 0.03 1 1517 167 167 ILE HA H 4.961 0.03 1 1518 167 167 ILE HB H 1.605 0.03 1 1519 167 167 ILE HG2 H 0.830 0.03 1 1520 167 167 ILE HD1 H 0.759 0.03 1 1521 167 167 ILE C C 172.414 0.30 1 1522 167 167 ILE CA C 61.171 0.30 1 1523 167 167 ILE CB C 39.760 0.30 1 1524 167 167 ILE CG1 C 28.152 0.30 1 1525 167 167 ILE CG2 C 17.794 0.30 1 1526 167 167 ILE CD1 C 15.137 0.30 1 1527 167 167 ILE N N 124.851 0.30 1 1528 168 168 ILE H H 9.026 0.03 1 1529 168 168 ILE HA H 5.042 0.03 1 1530 168 168 ILE HB H 2.249 0.03 1 1531 168 168 ILE HG2 H 0.890 0.03 1 1532 168 168 ILE HD1 H 0.674 0.03 1 1533 168 168 ILE CA C 58.889 0.30 1 1534 168 168 ILE CB C 36.612 0.30 1 1535 168 168 ILE CG1 C 24.733 0.30 1 1536 168 168 ILE CG2 C 17.455 0.30 1 1537 168 168 ILE CD1 C 13.088 0.30 1 1538 168 168 ILE N N 125.426 0.30 1 1539 169 169 PRO HA H 3.839 0.03 1 1540 169 169 PRO HB3 H 2.176 0.03 2 1541 169 169 PRO HG3 H 2.123 0.03 2 1542 169 169 PRO HD2 H 3.586 0.03 2 1543 169 169 PRO HD3 H 3.988 0.03 2 1544 169 169 PRO C C 174.801 0.30 1 1545 169 169 PRO CA C 67.611 0.30 1 1546 169 169 PRO CD C 50.876 0.30 1 1547 170 170 ARG H H 8.333 0.03 1 1548 170 170 ARG HA H 4.053 0.03 1 1549 170 170 ARG HB2 H 1.277 0.03 2 1550 170 170 ARG HG3 H 1.462 0.03 2 1551 170 170 ARG HD2 H 3.139 0.03 2 1552 170 170 ARG HD3 H 3.139 0.03 2 1553 170 170 ARG C C 175.030 0.30 1 1554 170 170 ARG CA C 58.752 0.30 1 1555 170 170 ARG CB C 29.538 0.30 1 1556 170 170 ARG CG C 26.426 0.30 1 1557 170 170 ARG CD C 42.727 0.30 1 1558 170 170 ARG N N 115.977 0.30 1 1559 171 171 HIS H H 7.352 0.03 1 1560 171 171 HIS HA H 4.347 0.03 1 1561 171 171 HIS HB2 H 3.476 0.03 2 1562 171 171 HIS HB3 H 3.476 0.03 2 1563 171 171 HIS HD2 H 6.629 0.03 1 1564 171 171 HIS HE1 H 7.693 0.03 1 1565 171 171 HIS C C 175.746 0.30 1 1566 171 171 HIS CA C 58.395 0.30 1 1567 171 171 HIS CB C 32.255 0.30 1 1568 171 171 HIS N N 118.102 0.30 1 1569 172 172 LEU H H 7.132 0.03 1 1570 172 172 LEU HA H 3.966 0.03 1 1571 172 172 LEU HB2 H 1.392 0.03 2 1572 172 172 LEU HB3 H 2.114 0.03 2 1573 172 172 LEU HD1 H 0.862 0.03 1 1574 172 172 LEU HD2 H 0.802 0.03 1 1575 172 172 LEU C C 174.946 0.30 1 1576 172 172 LEU CA C 57.859 0.30 1 1577 172 172 LEU CB C 41.930 0.30 1 1578 172 172 LEU CD1 C 27.721 0.30 1 1579 172 172 LEU CD2 C 24.823 0.30 1 1580 172 172 LEU N N 117.317 0.30 1 1581 173 173 GLN H H 8.041 0.03 1 1582 173 173 GLN HA H 3.917 0.03 1 1583 173 173 GLN HB3 H 2.089 0.03 2 1584 173 173 GLN HG2 H 2.258 0.03 2 1585 173 173 GLN HG3 H 2.378 0.03 2 1586 173 173 GLN HE21 H 7.354 0.03 2 1587 173 173 GLN HE22 H 6.786 0.03 2 1588 173 173 GLN C C 175.778 0.30 1 1589 173 173 GLN CA C 58.993 0.30 1 1590 173 173 GLN CB C 28.311 0.30 1 1591 173 173 GLN CG C 33.776 0.30 1 1592 173 173 GLN N N 117.085 0.30 1 1593 173 173 GLN NE2 N 111.299 0.30 1 1594 174 174 LEU H H 8.140 0.03 1 1595 174 174 LEU HA H 3.913 0.03 1 1596 174 174 LEU HB2 H 1.529 0.03 2 1597 174 174 LEU HB3 H 1.802 0.03 2 1598 174 174 LEU HG H 1.788 0.03 1 1599 174 174 LEU HD1 H 0.911 0.03 1 1600 174 174 LEU HD2 H 0.873 0.03 1 1601 174 174 LEU C C 175.661 0.30 1 1602 174 174 LEU CA C 57.627 0.30 1 1603 174 174 LEU CB C 42.078 0.30 1 1604 174 174 LEU CG C 26.709 0.30 1 1605 174 174 LEU CD1 C 25.244 0.30 1 1606 174 174 LEU CD2 C 23.437 0.30 1 1607 174 174 LEU N N 119.719 0.30 1 1608 175 175 ALA H H 7.784 0.03 1 1609 175 175 ALA HA H 3.965 0.03 1 1610 175 175 ALA HB H 1.368 0.03 1 1611 175 175 ALA C C 176.510 0.30 1 1612 175 175 ALA CA C 54.535 0.30 1 1613 175 175 ALA CB C 17.846 0.30 1 1614 175 175 ALA N N 120.251 0.30 1 1615 176 176 ILE H H 7.632 0.03 1 1616 176 176 ILE HA H 3.572 0.03 1 1617 176 176 ILE HB H 1.807 0.03 1 1618 176 176 ILE HG12 H 1.548 0.03 2 1619 176 176 ILE HG13 H 1.147 0.03 2 1620 176 176 ILE HG2 H 0.674 0.03 1 1621 176 176 ILE HD1 H 0.617 0.03 1 1622 176 176 ILE C C 173.893 0.30 1 1623 176 176 ILE CA C 63.457 0.30 1 1624 176 176 ILE CB C 37.423 0.30 1 1625 176 176 ILE CG1 C 29.478 0.30 1 1626 176 176 ILE CG2 C 17.544 0.30 1 1627 176 176 ILE CD1 C 13.590 0.30 1 1628 176 176 ILE N N 113.963 0.30 1 1629 177 177 ARG H H 7.872 0.03 1 1630 177 177 ARG HA H 3.944 0.03 1 1631 177 177 ARG HB2 H 1.735 0.03 2 1632 177 177 ARG HB3 H 1.823 0.03 2 1633 177 177 ARG HG2 H 1.666 0.03 2 1634 177 177 ARG HG3 H 1.666 0.03 2 1635 177 177 ARG HD2 H 3.131 0.03 2 1636 177 177 ARG HD3 H 3.131 0.03 2 1637 177 177 ARG C C 175.815 0.30 1 1638 177 177 ARG CA C 57.958 0.30 1 1639 177 177 ARG CB C 29.507 0.30 1 1640 177 177 ARG CG C 27.135 0.30 1 1641 177 177 ARG N N 115.409 0.30 1 1642 178 178 ASN H H 7.641 0.03 1 1643 178 178 ASN HA H 4.640 0.03 1 1644 178 178 ASN HB2 H 2.912 0.03 2 1645 178 178 ASN HB3 H 2.912 0.03 2 1646 178 178 ASN HD21 H 7.647 0.03 2 1647 178 178 ASN HD22 H 6.822 0.03 2 1648 178 178 ASN C C 171.130 0.30 1 1649 178 178 ASN CA C 53.510 0.30 1 1650 178 178 ASN CB C 38.595 0.30 1 1651 178 178 ASN N N 113.787 0.30 1 1652 178 178 ASN ND2 N 112.611 0.30 1 1653 179 179 ASP H H 7.317 0.03 1 1654 179 179 ASP HA H 4.924 0.03 1 1655 179 179 ASP HB2 H 2.491 0.03 2 1656 179 179 ASP HB3 H 2.982 0.03 2 1657 179 179 ASP C C 171.362 0.30 1 1658 179 179 ASP CA C 53.102 0.30 1 1659 179 179 ASP CB C 44.239 0.30 1 1660 179 179 ASP N N 122.895 0.30 1 1661 180 180 GLU H H 8.866 0.03 1 1662 180 180 GLU HA H 3.999 0.03 1 1663 180 180 GLU HB2 H 2.014 0.03 2 1664 180 180 GLU HB3 H 2.101 0.03 2 1665 180 180 GLU HG2 H 2.263 0.03 2 1666 180 180 GLU HG3 H 2.351 0.03 2 1667 180 180 GLU C C 176.477 0.30 1 1668 180 180 GLU CA C 59.835 0.30 1 1669 180 180 GLU CB C 29.568 0.30 1 1670 180 180 GLU CG C 36.131 0.30 1 1671 180 180 GLU N N 127.021 0.30 1 1672 181 181 GLU H H 8.148 0.03 1 1673 181 181 GLU HA H 3.990 0.03 1 1674 181 181 GLU HB3 H 2.307 0.03 2 1675 181 181 GLU HG2 H 2.085 0.03 2 1676 181 181 GLU HG3 H 2.562 0.03 2 1677 181 181 GLU C C 176.134 0.30 1 1678 181 181 GLU CA C 59.738 0.30 1 1679 181 181 GLU CB C 29.091 0.30 1 1680 181 181 GLU CG C 37.530 0.30 1 1681 181 181 GLU N N 117.849 0.30 1 1682 182 182 LEU H H 8.902 0.03 1 1683 182 182 LEU HA H 3.990 0.03 1 1684 182 182 LEU HD1 H 0.738 0.03 1 1685 182 182 LEU HD2 H 0.629 0.03 1 1686 182 182 LEU C C 176.386 0.30 1 1687 182 182 LEU CA C 57.817 0.30 1 1688 182 182 LEU CB C 41.458 0.30 1 1689 182 182 LEU CD1 C 26.271 0.30 1 1690 182 182 LEU CD2 C 22.898 0.30 1 1691 182 182 LEU N N 120.813 0.30 1 1692 183 183 ASN H H 9.159 0.03 1 1693 183 183 ASN HA H 4.107 0.03 1 1694 183 183 ASN HB2 H 2.650 0.03 2 1695 183 183 ASN HB3 H 3.469 0.03 2 1696 183 183 ASN HD21 H 7.573 0.03 2 1697 183 183 ASN HD22 H 6.620 0.03 2 1698 183 183 ASN C C 176.488 0.30 1 1699 183 183 ASN CA C 57.083 0.30 1 1700 183 183 ASN CB C 38.738 0.30 1 1701 183 183 ASN N N 119.942 0.30 1 1702 183 183 ASN ND2 N 113.206 0.30 1 1703 184 184 LYS H H 7.640 0.03 1 1704 184 184 LYS HA H 4.000 0.03 1 1705 184 184 LYS HB3 H 1.995 0.03 2 1706 184 184 LYS HG2 H 1.465 0.03 2 1707 184 184 LYS HG3 H 1.639 0.03 2 1708 184 184 LYS HE2 H 2.977 0.03 2 1709 184 184 LYS HE3 H 2.977 0.03 2 1710 184 184 LYS C C 175.839 0.30 1 1711 184 184 LYS CA C 58.883 0.30 1 1712 184 184 LYS CB C 32.287 0.30 1 1713 184 184 LYS CG C 25.341 0.30 1 1714 184 184 LYS CD C 28.973 0.30 1 1715 184 184 LYS CE C 41.598 0.30 1 1716 184 184 LYS N N 119.991 0.30 1 1717 185 185 LEU H H 7.791 0.03 1 1718 185 185 LEU HA H 4.270 0.03 1 1719 185 185 LEU HB2 H 1.937 0.03 2 1720 185 185 LEU HB3 H 1.303 0.03 2 1721 185 185 LEU HD1 H 0.777 0.03 1 1722 185 185 LEU HD2 H 0.941 0.03 1 1723 185 185 LEU C C 175.312 0.30 1 1724 185 185 LEU CA C 57.274 0.30 1 1725 185 185 LEU CB C 43.443 0.30 1 1726 185 185 LEU CD1 C 26.262 0.30 1 1727 185 185 LEU CD2 C 23.703 0.30 1 1728 185 185 LEU N N 119.269 0.30 1 1729 186 186 LEU H H 8.651 0.03 1 1730 186 186 LEU HA H 4.434 0.03 1 1731 186 186 LEU HB2 H 1.328 0.03 2 1732 186 186 LEU HB3 H 1.421 0.03 2 1733 186 186 LEU HG H 1.268 0.03 1 1734 186 186 LEU HD1 H 0.615 0.03 1 1735 186 186 LEU HD2 H 0.233 0.03 1 1736 186 186 LEU C C 175.581 0.30 1 1737 186 186 LEU CA C 54.944 0.30 1 1738 186 186 LEU CB C 42.764 0.30 1 1739 186 186 LEU CG C 26.646 0.30 1 1740 186 186 LEU CD1 C 21.984 0.30 1 1741 186 186 LEU CD2 C 25.103 0.30 1 1742 186 186 LEU N N 116.488 0.30 1 1743 187 187 GLY H H 8.076 0.03 1 1744 187 187 GLY HA2 H 4.021 0.03 1 1745 187 187 GLY HA3 H 3.862 0.03 1 1746 187 187 GLY C C 171.897 0.30 1 1747 187 187 GLY CA C 46.629 0.30 1 1748 187 187 GLY N N 110.010 0.30 1 1749 188 188 ARG H H 8.096 0.03 1 1750 188 188 ARG HA H 4.349 0.03 1 1751 188 188 ARG HB3 H 1.889 0.03 2 1752 188 188 ARG HG3 H 1.639 0.03 2 1753 188 188 ARG HD2 H 3.174 0.03 2 1754 188 188 ARG HD3 H 3.174 0.03 2 1755 188 188 ARG C C 174.121 0.30 1 1756 188 188 ARG CA C 55.948 0.30 1 1757 188 188 ARG CB C 29.555 0.30 1 1758 188 188 ARG N N 118.436 0.30 1 1759 189 189 VAL H H 7.777 0.03 1 1760 189 189 VAL HA H 4.092 0.03 1 1761 189 189 VAL HB H 2.195 0.03 1 1762 189 189 VAL HG1 H 1.010 0.03 1 1763 189 189 VAL HG2 H 0.944 0.03 1 1764 189 189 VAL C C 173.555 0.30 1 1765 189 189 VAL CA C 62.642 0.30 1 1766 189 189 VAL CB C 32.079 0.30 1 1767 189 189 VAL CG1 C 21.245 0.30 1 1768 189 189 VAL CG2 C 21.128 0.30 1 1769 189 189 VAL N N 121.234 0.30 1 1770 190 190 THR H H 8.221 0.03 1 1771 190 190 THR HA H 4.293 0.03 1 1772 190 190 THR HB H 4.155 0.03 1 1773 190 190 THR HG2 H 1.171 0.03 1 1774 190 190 THR C C 171.690 0.30 1 1775 190 190 THR CA C 62.418 0.30 1 1776 190 190 THR CB C 69.257 0.30 1 1777 190 190 THR CG2 C 21.296 0.30 1 1778 190 190 THR N N 120.781 0.30 1 1779 191 191 ILE H H 8.128 0.03 1 1780 191 191 ILE HA H 4.123 0.03 1 1781 191 191 ILE HB H 1.836 0.03 1 1782 191 191 ILE HG12 H 1.448 0.03 2 1783 191 191 ILE HG13 H 1.126 0.03 2 1784 191 191 ILE HG2 H 0.837 0.03 1 1785 191 191 ILE HD1 H 0.804 0.03 1 1786 191 191 ILE C C 172.824 0.30 1 1787 191 191 ILE CA C 60.831 0.30 1 1788 191 191 ILE CB C 38.526 0.30 1 1789 191 191 ILE CG1 C 27.074 0.30 1 1790 191 191 ILE CG2 C 17.360 0.30 1 1791 191 191 ILE CD1 C 12.507 0.30 1 1792 191 191 ILE N N 124.327 0.30 1 1793 192 192 ALA H H 8.134 0.03 1 1794 192 192 ALA HA H 4.226 0.03 1 1795 192 192 ALA HB H 1.361 0.03 1 1796 192 192 ALA CA C 52.366 0.30 1 1797 192 192 ALA CB C 18.867 0.30 1 1798 192 192 ALA N N 127.969 0.30 1 1799 193 193 GLN H H 8.204 0.03 1 1800 193 193 GLN HA H 4.280 0.03 1 1801 193 193 GLN HB2 H 1.952 0.03 2 1802 193 193 GLN HB3 H 2.072 0.03 2 1803 193 193 GLN HG2 H 2.348 0.03 2 1804 193 193 GLN HG3 H 2.348 0.03 2 1805 193 193 GLN HE21 H 7.475 0.03 2 1806 193 193 GLN HE22 H 6.803 0.03 2 1807 193 193 GLN C C 172.725 0.30 1 1808 193 193 GLN CA C 55.791 0.30 1 1809 193 193 GLN CB C 29.368 0.30 1 1810 193 193 GLN CG C 33.758 0.30 1 1811 193 193 GLN N N 120.318 0.30 1 1812 193 193 GLN NE2 N 112.936 0.30 1 1813 194 194 GLY H H 7.868 0.03 1 1814 194 194 GLY HA2 H 3.945 0.03 2 1815 194 194 GLY HA3 H 3.945 0.03 2 1816 194 194 GLY CA C 46.019 0.30 1 1817 194 194 GLY N N 116.618 0.30 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details ; Please note that I have not included the list of samples and NMR experiments for this structure as it was too long. The list will be included in the publication. Please let me know how to proceed if i need to provide the list. The final chemical shifts are based on NOESY experiments. ; loop_ _Experiment_label ALL_Experiments stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 MET HA H 4.459 0.03 1 2 1 1 MET HB2 H 2.149 0.03 2 3 1 1 MET HB3 H 2.149 0.03 2 4 1 1 MET HG2 H 2.225 0.03 2 5 1 1 MET HG3 H 2.225 0.03 2 6 1 1 MET C C 177.404 0.30 1 7 1 1 MET CA C 56.763 0.30 1 8 1 1 MET CB C 33.596 0.30 1 9 1 1 MET CG C 31.805 0.30 1 10 2 2 GLN H H 8.929 0.03 1 11 2 2 GLN HA H 5.546 0.03 1 12 2 2 GLN HB2 H 1.964 0.03 2 13 2 2 GLN HB3 H 1.756 0.03 2 14 2 2 GLN HG2 H 2.353 0.03 2 15 2 2 GLN HG3 H 2.094 0.03 2 16 2 2 GLN HE21 H 6.860 0.03 2 17 2 2 GLN HE22 H 7.684 0.03 2 18 2 2 GLN C C 176.340 0.30 1 19 2 2 GLN CA C 54.643 0.30 1 20 2 2 GLN CB C 30.641 0.30 1 21 2 2 GLN CG C 34.491 0.30 1 22 2 2 GLN N N 122.453 0.30 1 23 2 2 GLN NE2 N 111.647 0.30 1 24 3 3 ILE H H 8.474 0.03 1 25 3 3 ILE HA H 4.329 0.03 1 26 3 3 ILE HB H 1.904 0.03 1 27 3 3 ILE HG12 H 1.061 0.03 2 28 3 3 ILE HG13 H 1.093 0.03 2 29 3 3 ILE HG2 H 0.779 0.03 1 30 3 3 ILE HD1 H 0.736 0.03 1 31 3 3 ILE C C 172.722 0.30 1 32 3 3 ILE CA C 59.648 0.30 1 33 3 3 ILE CB C 42.101 0.30 1 34 3 3 ILE CG1 C 24.822 0.30 1 35 3 3 ILE CG2 C 17.929 0.30 1 36 3 3 ILE CD1 C 14.437 0.30 1 37 3 3 ILE N N 114.726 0.30 1 38 4 4 PHE H H 8.724 0.03 1 39 4 4 PHE HA H 5.704 0.03 1 40 4 4 PHE HB2 H 3.191 0.03 2 41 4 4 PHE HB3 H 2.963 0.03 2 42 4 4 PHE HD1 H 7.227 0.03 3 43 4 4 PHE HD2 H 7.227 0.03 3 44 4 4 PHE HE1 H 7.373 0.03 3 45 4 4 PHE HE2 H 7.373 0.03 3 46 4 4 PHE HZ H 7.373 0.03 1 47 4 4 PHE C C 175.218 0.30 1 48 4 4 PHE CA C 55.261 0.30 1 49 4 4 PHE CB C 41.474 0.30 1 50 4 4 PHE CD1 C 132.479 0.30 3 51 4 4 PHE CD2 C 132.479 0.30 3 52 4 4 PHE CE1 C 131.318 0.30 3 53 4 4 PHE CE2 C 131.318 0.30 3 54 4 4 PHE CZ C 133.641 0.30 1 55 4 4 PHE N N 118.522 0.30 1 56 5 5 VAL H H 9.526 0.03 1 57 5 5 VAL HA H 4.853 0.03 1 58 5 5 VAL HB H 2.073 0.03 1 59 5 5 VAL HG1 H 0.884 0.03 1 60 5 5 VAL HG2 H 0.834 0.03 1 61 5 5 VAL C C 175.115 0.30 1 62 5 5 VAL CA C 60.722 0.30 1 63 5 5 VAL CB C 33.685 0.30 1 64 5 5 VAL CG1 C 20.794 0.30 1 65 5 5 VAL CG2 C 22.763 0.30 1 66 5 5 VAL N N 122.355 0.30 1 67 6 6 LYS H H 9.097 0.03 1 68 6 6 LYS HA H 5.447 0.03 1 69 6 6 LYS HB2 H 1.716 0.03 2 70 6 6 LYS HB3 H 1.251 0.03 2 71 6 6 LYS HG2 H 1.614 0.03 2 72 6 6 LYS HG3 H 1.367 0.03 2 73 6 6 LYS HD2 H 1.679 0.03 2 74 6 6 LYS HD3 H 1.679 0.03 2 75 6 6 LYS HE2 H 2.803 0.03 2 76 6 6 LYS HE3 H 2.803 0.03 2 77 6 6 LYS C C 177.020 0.30 1 78 6 6 LYS CA C 54.864 0.30 1 79 6 6 LYS CB C 35.082 0.30 1 80 6 6 LYS CG C 25.828 0.30 1 81 6 6 LYS CD C 29.449 0.30 1 82 6 6 LYS CE C 42.021 0.30 1 83 6 6 LYS N N 127.714 0.30 1 84 7 7 THR H H 8.728 0.03 1 85 7 7 THR HA H 5.283 0.03 1 86 7 7 THR HB H 5.022 0.03 1 87 7 7 THR HG2 H 1.331 0.03 1 88 7 7 THR CA C 59.898 0.30 1 89 7 7 THR CB C 71.000 0.30 1 90 7 7 THR CG2 C 21.470 0.30 1 91 7 7 THR N N 112.644 0.30 1 92 8 8 LEU HA H 4.616 0.03 1 93 8 8 LEU HB2 H 2.132 0.03 2 94 8 8 LEU HB3 H 1.964 0.03 2 95 8 8 LEU HG H 2.141 0.03 1 96 8 8 LEU HD1 H 1.241 0.03 1 97 8 8 LEU HD2 H 1.167 0.03 2 98 8 8 LEU C C 178.600 0.30 1 99 8 8 LEU CA C 56.604 0.30 1 100 8 8 LEU CB C 41.116 0.30 1 101 8 8 LEU CG C 27.595 0.30 1 102 8 8 LEU CD1 C 25.959 0.30 1 103 8 8 LEU CD2 C 22.959 0.30 1 104 9 9 THR H H 7.813 0.03 1 105 9 9 THR HA H 4.774 0.03 1 106 9 9 THR HB H 4.626 0.03 1 107 9 9 THR HG2 H 1.406 0.03 1 108 9 9 THR C C 175.543 0.30 1 109 9 9 THR CA C 61.707 0.30 1 110 9 9 THR CB C 69.187 0.30 1 111 9 9 THR CG2 C 21.957 0.30 1 112 9 9 THR N N 106.409 0.30 1 113 10 10 GLY H H 7.828 0.03 1 114 10 10 GLY HA2 H 4.497 0.03 1 115 10 10 GLY HA3 H 3.824 0.03 1 116 10 10 GLY C C 174.332 0.30 1 117 10 10 GLY CA C 45.592 0.30 1 118 10 10 GLY N N 108.950 0.30 1 119 11 11 LYS H H 7.492 0.03 1 120 11 11 LYS HA H 4.596 0.03 1 121 11 11 LYS HB2 H 1.885 0.03 2 122 11 11 LYS HB3 H 1.885 0.03 2 123 11 11 LYS HG2 H 1.530 0.03 2 124 11 11 LYS HG3 H 1.414 0.03 2 125 11 11 LYS HD2 H 1.770 0.03 2 126 11 11 LYS HD3 H 1.770 0.03 2 127 11 11 LYS HE2 H 3.091 0.03 2 128 11 11 LYS HE3 H 3.091 0.03 2 129 11 11 LYS C C 176.060 0.30 1 130 11 11 LYS CA C 56.336 0.30 1 131 11 11 LYS CB C 33.685 0.30 1 132 11 11 LYS CG C 25.001 0.30 1 133 11 11 LYS CD C 29.478 0.30 1 134 11 11 LYS CE C 42.011 0.30 1 135 11 11 LYS N N 121.871 0.30 1 136 12 12 THR H H 8.706 0.03 1 137 12 12 THR HA H 5.051 0.03 1 138 12 12 THR HB H 4.101 0.03 1 139 12 12 THR HG2 H 1.199 0.03 1 140 12 12 THR C C 174.125 0.30 1 141 12 12 THR CA C 62.790 0.30 1 142 12 12 THR CB C 69.944 0.30 1 143 12 12 THR CG2 C 22.136 0.30 1 144 12 12 THR N N 120.646 0.30 1 145 13 13 ILE H H 9.840 0.03 1 146 13 13 ILE HA H 4.527 0.03 1 147 13 13 ILE HB H 2.003 0.03 1 148 13 13 ILE HG12 H 1.632 0.03 2 149 13 13 ILE HG13 H 1.204 0.03 2 150 13 13 ILE HG2 H 1.007 0.03 1 151 13 13 ILE HD1 H 0.845 0.03 1 152 13 13 ILE HD1 H 0.845 0.03 1 153 13 13 ILE HD1 H 0.845 0.03 1 154 13 13 ILE C C 175.572 0.30 1 155 13 13 ILE CA C 60.454 0.30 1 156 13 13 ILE CB C 40.668 0.30 1 157 13 13 ILE CG1 C 27.060 0.30 1 158 13 13 ILE CG2 C 17.750 0.30 1 159 13 13 ILE CD1 C 14.706 0.30 1 160 13 13 ILE N N 130.176 0.30 1 161 14 14 THR H H 8.899 0.03 1 162 14 14 THR HA H 5.061 0.03 1 163 14 14 THR HB H 4.200 0.03 1 164 14 14 THR HG2 H 1.265 0.03 1 165 14 14 THR C C 174.036 0.30 1 166 14 14 THR CA C 62.334 0.30 1 167 14 14 THR CB C 69.406 0.30 1 168 14 14 THR CG2 C 21.778 0.30 1 169 14 14 THR N N 124.027 0.30 1 170 15 15 LEU H H 8.849 0.03 1 171 15 15 LEU HA H 4.942 0.03 1 172 15 15 LEU HB2 H 1.538 0.03 2 173 15 15 LEU HB3 H 1.350 0.03 2 174 15 15 LEU HG H 1.646 0.03 1 175 15 15 LEU HD1 H 0.906 0.03 1 176 15 15 LEU HD2 H 0.865 0.03 1 177 15 15 LEU C C 175.144 0.30 1 178 15 15 LEU CA C 53.023 0.30 1 179 15 15 LEU CB C 46.667 0.30 1 180 15 15 LEU CG C 27.060 0.30 1 181 15 15 LEU CD1 C 24.316 0.30 1 182 15 15 LEU CD2 C 27.381 0.30 1 183 15 15 LEU N N 125.661 0.30 1 184 16 16 GLU H H 8.241 0.03 1 185 16 16 GLU HA H 5.111 0.03 1 186 16 16 GLU HB2 H 2.043 0.03 2 187 16 16 GLU HB3 H 2.043 0.03 2 188 16 16 GLU HG2 H 2.356 0.03 2 189 16 16 GLU HG3 H 2.273 0.03 2 190 16 16 GLU C C 176.163 0.30 1 191 16 16 GLU CA C 55.798 0.30 1 192 16 16 GLU CB C 30.373 0.30 1 193 16 16 GLU CG C 37.177 0.30 1 194 16 16 GLU N N 121.575 0.30 1 195 17 17 VAL H H 9.048 0.03 1 196 17 17 VAL HA H 4.853 0.03 1 197 17 17 VAL HB H 2.548 0.03 1 198 17 17 VAL HG1 H 0.615 0.03 1 199 17 17 VAL HG2 H 0.850 0.03 1 200 17 17 VAL C C 173.933 0.30 1 201 17 17 VAL CA C 58.921 0.30 1 202 17 17 VAL CB C 36.461 0.30 1 203 17 17 VAL CG1 C 19.461 0.30 1 204 17 17 VAL CG2 C 22.495 0.30 1 205 17 17 VAL N N 116.809 0.30 1 206 18 18 GLU H H 8.802 0.03 1 207 18 18 GLU HA H 5.225 0.03 1 208 18 18 GLU HB2 H 1.959 0.03 2 209 18 18 GLU HB3 H 2.026 0.03 2 210 18 18 GLU HG2 H 2.493 0.03 2 211 18 18 GLU HG3 H 2.444 0.03 2 212 18 18 GLU CA C 54.122 0.30 1 213 18 18 GLU CB C 31.558 0.30 1 214 18 18 GLU CG C 37.142 0.30 1 215 18 18 GLU N N 118.984 0.30 1 216 19 19 PRO HA H 4.299 0.03 1 217 19 19 PRO HB2 H 2.548 0.03 2 218 19 19 PRO HB3 H 2.122 0.03 2 219 19 19 PRO HG2 H 2.207 0.03 2 220 19 19 PRO HG3 H 2.340 0.03 2 221 19 19 PRO HD2 H 4.074 0.03 2 222 19 19 PRO HD3 H 4.074 0.03 2 223 19 19 PRO C C 175.602 0.30 1 224 19 19 PRO CA C 65.646 0.30 1 225 19 19 PRO CB C 31.984 0.30 1 226 19 19 PRO CG C 28.135 0.30 1 227 19 19 PRO CD C 50.964 0.30 1 228 20 20 SER H H 7.293 0.03 1 229 20 20 SER HA H 4.537 0.03 1 230 20 20 SER HB2 H 4.289 0.03 2 231 20 20 SER HB3 H 3.953 0.03 2 232 20 20 SER C C 180.786 0.30 1 233 20 20 SER CA C 57.768 0.30 1 234 20 20 SER CB C 63.587 0.30 1 235 20 20 SER N N 104.133 0.30 1 236 21 21 ASP H H 8.183 0.03 1 237 21 21 ASP HA H 4.843 0.03 1 238 21 21 ASP HB2 H 3.122 0.03 2 239 21 21 ASP HB3 H 2.666 0.03 2 240 21 21 ASP C C 176.606 0.30 1 241 21 21 ASP CA C 56.156 0.30 1 242 21 21 ASP CB C 41.116 0.30 1 243 21 21 ASP N N 123.908 0.30 1 244 22 22 THR H H 7.952 0.03 1 245 22 22 THR HA H 5.106 0.03 1 246 22 22 THR HB H 4.986 0.03 1 247 22 22 THR HG2 H 1.413 0.03 1 248 22 22 THR C C 177.034 0.30 1 249 22 22 THR CA C 59.917 0.30 1 250 22 22 THR CB C 71.645 0.30 1 251 22 22 THR CG2 C 22.495 0.30 1 252 22 22 THR N N 108.895 0.30 1 253 23 23 ILE H H 8.699 0.03 1 254 23 23 ILE HA H 3.824 0.03 1 255 23 23 ILE HB H 2.741 0.03 1 256 23 23 ILE HG12 H 2.047 0.03 2 257 23 23 ILE HG13 H 1.469 0.03 2 258 23 23 ILE HG2 H 0.923 0.03 1 259 23 23 ILE HD1 H 0.725 0.03 1 260 23 23 ILE CA C 62.605 0.30 1 261 23 23 ILE CB C 34.532 0.30 1 262 23 23 ILE CG1 C 27.876 0.30 1 263 23 23 ILE CG2 C 18.090 0.30 1 264 23 23 ILE CD1 C 9.491 0.30 1 265 23 23 ILE N N 122.062 0.30 1 266 24 24 GLU HA H 4.042 0.03 1 267 24 24 GLU HB2 H 2.201 0.03 2 268 24 24 GLU HB3 H 2.201 0.03 2 269 24 24 GLU HG2 H 2.468 0.03 2 270 24 24 GLU HG3 H 2.468 0.03 2 271 24 24 GLU C C 179.087 0.30 1 272 24 24 GLU CA C 60.722 0.30 1 273 24 24 GLU CB C 28.851 0.30 1 274 24 24 GLU CG C 36.192 0.30 1 275 25 25 ASN H H 8.056 0.03 1 276 25 25 ASN HA H 4.705 0.03 1 277 25 25 ASN HB2 H 3.389 0.03 2 278 25 25 ASN HB3 H 3.003 0.03 2 279 25 25 ASN HD21 H 7.021 0.03 2 280 25 25 ASN HD22 H 8.090 0.03 2 281 25 25 ASN C C 178.615 0.30 1 282 25 25 ASN CA C 55.977 0.30 1 283 25 25 ASN CB C 38.341 0.30 1 284 25 25 ASN N N 121.043 0.30 1 285 25 25 ASN ND2 N 109.958 0.30 1 286 26 26 VAL H H 8.242 0.03 1 287 26 26 VAL HA H 3.547 0.03 1 288 26 26 VAL HB H 2.528 0.03 1 289 26 26 VAL HG1 H 0.849 0.03 1 290 26 26 VAL HG2 H 1.122 0.03 1 291 26 26 VAL C C 178.083 0.30 1 292 26 26 VAL CA C 67.705 0.30 1 293 26 26 VAL CB C 30.730 0.30 1 294 26 26 VAL CG1 C 21.420 0.30 1 295 26 26 VAL CG2 C 23.748 0.30 1 296 26 26 VAL N N 122.432 0.30 1 297 27 27 LYS H H 8.657 0.03 1 298 27 27 LYS HA H 4.744 0.03 1 299 27 27 LYS HB2 H 2.162 0.03 2 300 27 27 LYS HB3 H 1.608 0.03 2 301 27 27 LYS HG2 H 1.750 0.03 2 302 27 27 LYS HG3 H 1.750 0.03 2 303 27 27 LYS HD2 H 1.906 0.03 2 304 27 27 LYS HD3 H 1.906 0.03 2 305 27 27 LYS HE2 H 3.327 0.03 2 306 27 27 LYS HE3 H 3.327 0.03 2 307 27 27 LYS C C 180.800 0.30 1 308 27 27 LYS CA C 59.290 0.30 1 309 27 27 LYS CB C 33.775 0.30 1 310 27 27 LYS CG C 26.076 0.30 1 311 27 27 LYS CD C 30.522 0.30 1 312 27 27 LYS CE C 42.257 0.30 1 313 27 27 LYS N N 119.176 0.30 1 314 28 28 ALA H H 8.159 0.03 1 315 28 28 ALA HA H 4.297 0.03 1 316 28 28 ALA HB H 1.783 0.03 1 317 28 28 ALA CA C 55.580 0.30 1 318 28 28 ALA CB C 17.914 0.30 1 319 28 28 ALA N N 123.545 0.30 1 320 29 29 LYS H H 8.122 0.03 1 321 29 29 LYS HA H 4.358 0.03 1 322 29 29 LYS HB2 H 2.280 0.03 2 323 29 29 LYS HB3 H 2.092 0.03 2 324 29 29 LYS HG2 H 1.930 0.03 2 325 29 29 LYS HG3 H 1.610 0.03 2 326 29 29 LYS HD2 H 1.956 0.03 2 327 29 29 LYS HD3 H 1.956 0.03 2 328 29 29 LYS HE2 H 3.195 0.03 2 329 29 29 LYS HE3 H 3.195 0.03 2 330 29 29 LYS C C 180.446 0.30 1 331 29 29 LYS CA C 60.006 0.30 1 332 29 29 LYS CB C 33.417 0.30 1 333 29 29 LYS CG C 30.283 0.30 1 334 29 29 LYS CD C 26.613 0.30 1 335 29 29 LYS CE C 42.183 0.30 1 336 29 29 LYS N N 120.889 0.30 1 337 30 30 ILE H H 8.415 0.03 1 338 30 30 ILE HA H 3.656 0.03 1 339 30 30 ILE HB H 2.508 0.03 1 340 30 30 ILE HG12 H 2.171 0.03 2 341 30 30 ILE HG13 H 0.833 0.03 2 342 30 30 ILE HG2 H 0.841 0.03 1 343 30 30 ILE HD1 H 1.047 0.03 1 344 30 30 ILE C C 178.511 0.30 1 345 30 30 ILE CA C 66.363 0.30 1 346 30 30 ILE CB C 36.819 0.30 1 347 30 30 ILE CG1 C 31.089 0.30 1 348 30 30 ILE CG2 C 17.214 0.30 1 349 30 30 ILE CD1 C 15.064 0.30 1 350 30 30 ILE N N 121.631 0.30 1 351 31 31 GLN H H 8.658 0.03 1 352 31 31 GLN HA H 3.982 0.03 1 353 31 31 GLN HB2 H 2.647 0.03 2 354 31 31 GLN HB3 H 2.162 0.03 2 355 31 31 GLN HG2 H 2.419 0.03 2 356 31 31 GLN HG3 H 2.080 0.03 2 357 31 31 GLN HE21 H 6.914 0.03 2 358 31 31 GLN HE22 H 7.745 0.03 2 359 31 31 GLN C C 179.191 0.30 1 360 31 31 GLN CA C 60.454 0.30 1 361 31 31 GLN CB C 27.974 0.30 1 362 31 31 GLN CG C 34.076 0.30 1 363 31 31 GLN N N 123.664 0.30 1 364 31 31 GLN NE2 N 110.101 0.30 1 365 32 32 ASP H H 8.194 0.03 1 366 32 32 ASP HA H 4.487 0.03 1 367 32 32 ASP HB2 H 3.032 0.03 2 368 32 32 ASP HB3 H 2.904 0.03 2 369 32 32 ASP C C 177.729 0.30 1 370 32 32 ASP CA C 57.412 0.30 1 371 32 32 ASP CB C 41.251 0.30 1 372 32 32 ASP N N 119.892 0.30 1 373 33 33 LYS H H 7.686 0.03 1 374 33 33 LYS HA H 4.438 0.03 1 375 33 33 LYS HB2 H 2.162 0.03 2 376 33 33 LYS HB3 H 1.993 0.03 2 377 33 33 LYS HG2 H 1.758 0.03 2 378 33 33 LYS HG3 H 1.758 0.03 2 379 33 33 LYS HD2 H 1.882 0.03 2 380 33 33 LYS HD3 H 1.882 0.03 2 381 33 33 LYS HE2 H 3.327 0.03 2 382 33 33 LYS HE3 H 3.327 0.03 2 383 33 33 LYS C C 178.245 0.30 1 384 33 33 LYS CA C 58.642 0.30 1 385 33 33 LYS CB C 34.223 0.30 1 386 33 33 LYS CG C 25.538 0.30 1 387 33 33 LYS CD C 29.209 0.30 1 388 33 33 LYS CE C 42.003 0.30 1 389 33 33 LYS N N 115.839 0.30 1 390 34 34 GLU H H 8.737 0.03 1 391 34 34 GLU HA H 4.754 0.03 1 392 34 34 GLU HB2 H 2.439 0.03 2 393 34 34 GLU HB3 H 1.805 0.03 2 394 34 34 GLU HG2 H 2.311 0.03 2 395 34 34 GLU HG3 H 2.229 0.03 2 396 34 34 GLU C C 178.186 0.30 1 397 34 34 GLU CA C 55.601 0.30 1 398 34 34 GLU CB C 33.338 0.30 1 399 34 34 GLU CG C 36.289 0.30 1 400 34 34 GLU N N 114.399 0.30 1 401 35 35 GLY H H 8.506 0.03 1 402 35 35 GLY HA2 H 4.279 0.03 1 403 35 35 GLY HA3 H 4.078 0.03 1 404 35 35 GLY C C 174.273 0.30 1 405 35 35 GLY CA C 46.398 0.30 1 406 35 35 GLY N N 108.384 0.30 1 407 36 36 ILE H H 6.273 0.03 1 408 36 36 ILE HA H 4.517 0.03 1 409 36 36 ILE HB H 1.560 0.03 1 410 36 36 ILE HG12 H 1.526 0.03 2 411 36 36 ILE HG13 H 1.213 0.03 2 412 36 36 ILE HG2 H 1.072 0.03 1 413 36 36 ILE HD1 H 0.857 0.03 1 414 36 36 ILE CA C 58.145 0.30 1 415 36 36 ILE CB C 40.479 0.30 1 416 36 36 ILE CG1 C 27.060 0.30 1 417 36 36 ILE CG2 C 18.090 0.30 1 418 36 36 ILE CD1 C 13.496 0.30 1 419 36 36 ILE N N 120.114 0.30 1 420 37 37 PRO HA H 4.781 0.03 1 421 37 37 PRO HB2 H 2.576 0.03 2 422 37 37 PRO HB3 H 2.088 0.03 2 423 37 37 PRO HG2 H 2.196 0.03 2 424 37 37 PRO HG3 H 2.204 0.03 2 425 37 37 PRO HD2 H 4.337 0.03 2 426 37 37 PRO HD3 H 3.710 0.03 2 427 37 37 PRO CA C 61.606 0.30 1 428 37 37 PRO CB C 32.101 0.30 1 429 37 37 PRO CG C 28.395 0.30 1 430 37 37 PRO CD C 51.224 0.30 1 431 38 38 PRO HA H 4.279 0.03 1 432 38 38 PRO HB2 H 2.379 0.03 2 433 38 38 PRO HB3 H 2.201 0.03 2 434 38 38 PRO HG2 H 2.303 0.03 2 435 38 38 PRO HG3 H 1.816 0.03 2 436 38 38 PRO HD2 H 3.906 0.03 2 437 38 38 PRO HD3 H 3.906 0.03 2 438 38 38 PRO C C 178.585 0.30 1 439 38 38 PRO CA C 66.094 0.30 1 440 38 38 PRO CB C 33.059 0.30 1 441 38 38 PRO CG C 27.777 0.30 1 442 38 38 PRO CD C 51.233 0.30 1 443 39 39 ASP H H 8.688 0.03 1 444 39 39 ASP HA H 4.576 0.03 1 445 39 39 ASP HB2 H 2.865 0.03 2 446 39 39 ASP HB3 H 2.865 0.03 2 447 39 39 ASP C C 177.625 0.30 1 448 39 39 ASP CA C 55.709 0.30 1 449 39 39 ASP CB C 40.042 0.30 1 450 39 39 ASP N N 113.788 0.30 1 451 40 40 GLN H H 7.864 0.03 1 452 40 40 GLN HA H 4.586 0.03 1 453 40 40 GLN HB2 H 2.449 0.03 2 454 40 40 GLN HB3 H 1.984 0.03 2 455 40 40 GLN HG2 H 2.518 0.03 2 456 40 40 GLN HG3 H 2.518 0.03 2 457 40 40 GLN HE21 H 7.657 0.03 2 458 40 40 GLN HE22 H 6.752 0.03 2 459 40 40 GLN C C 175.617 0.30 1 460 40 40 GLN CA C 55.977 0.30 1 461 40 40 GLN CB C 30.283 0.30 1 462 40 40 GLN CG C 34.402 0.30 1 463 40 40 GLN N N 117.416 0.30 1 464 40 40 GLN NE2 N 109.212 0.30 1 465 41 41 GLN H H 7.539 0.03 1 466 41 41 GLN HA H 4.459 0.03 1 467 41 41 GLN HB2 H 2.075 0.03 2 468 41 41 GLN HB3 H 2.075 0.03 2 469 41 41 GLN HG2 H 1.804 0.03 2 470 41 41 GLN HG3 H 2.664 0.03 2 471 41 41 GLN HE21 H 6.215 0.03 2 472 41 41 GLN HE22 H 6.607 0.03 2 473 41 41 GLN CA C 56.820 0.30 1 474 41 41 GLN CB C 31.821 0.30 1 475 41 41 GLN CG C 33.569 0.30 1 476 41 41 GLN N N 117.460 0.30 1 477 41 41 GLN NE2 N 104.017 0.30 1 478 42 42 ARG HA H 4.754 0.03 1 479 42 42 ARG HB2 H 1.993 0.03 2 480 42 42 ARG HB3 H 1.805 0.03 2 481 42 42 ARG HG2 H 1.758 0.03 2 482 42 42 ARG HG3 H 1.758 0.03 2 483 42 42 ARG HD2 H 3.563 0.03 2 484 42 42 ARG HD3 H 3.397 0.03 2 485 42 42 ARG C C 174.376 0.30 1 486 42 42 ARG CA C 54.276 0.30 1 487 42 42 ARG CB C 31.089 0.30 1 488 42 42 ARG CG C 26.613 0.30 1 489 42 42 ARG CD C 43.344 0.30 1 490 43 43 LEU H H 8.860 0.03 1 491 43 43 LEU HA H 5.586 0.03 1 492 43 43 LEU HB2 H 1.706 0.03 2 493 43 43 LEU HB3 H 1.350 0.03 2 494 43 43 LEU HG H 1.593 0.03 1 495 43 43 LEU HD1 H 0.990 0.03 1 496 43 43 LEU HD2 H 0.915 0.03 1 497 43 43 LEU C C 175.764 0.30 1 498 43 43 LEU CA C 53.292 0.30 1 499 43 43 LEU CB C 46.130 0.30 1 500 43 43 LEU CG C 26.954 0.30 1 501 43 43 LEU CD1 C 24.554 0.30 1 502 43 43 LEU CD2 C 26.434 0.30 1 503 43 43 LEU N N 123.538 0.30 1 504 44 44 ILE H H 7.270 0.03 1 505 44 44 ILE HA H 5.235 0.03 1 506 44 44 ILE HB H 1.832 0.03 1 507 44 44 ILE HG12 H 1.419 0.03 2 508 44 44 ILE HG13 H 1.196 0.03 2 509 44 44 ILE HG2 H 0.890 0.03 1 510 44 44 ILE HD1 H 0.841 0.03 1 511 44 44 ILE CA C 59.190 0.30 1 512 44 44 ILE CB C 42.053 0.30 1 513 44 44 ILE CG1 C 28.395 0.30 1 514 44 44 ILE CG2 C 17.942 0.30 1 515 44 44 ILE CD1 C 13.791 0.30 1 516 44 44 ILE N N 122.661 0.30 1 517 45 45 PHE HA H 4.476 0.03 1 518 45 45 PHE HB2 H 3.484 0.03 2 519 45 45 PHE HB3 H 2.881 0.03 2 520 45 45 PHE HD1 H 7.516 0.03 3 521 45 45 PHE HD2 H 7.516 0.03 3 522 45 45 PHE HE1 H 7.678 0.03 3 523 45 45 PHE HE2 H 7.678 0.03 3 524 45 45 PHE HZ H 7.608 0.03 1 525 45 45 PHE CA C 56.896 0.30 1 526 45 45 PHE CB C 43.592 0.30 1 527 45 45 PHE CD1 C 132.495 0.30 1 528 45 45 PHE CD2 C 132.495 0.30 3 529 45 45 PHE CE1 C 132.783 0.30 3 530 45 45 PHE CE2 C 132.783 0.30 3 531 45 45 PHE CZ C 129.880 0.30 1 532 46 46 ALA HA H 3.815 0.03 1 533 46 46 ALA HB H 1.031 0.03 1 534 46 46 ALA CA C 51.968 0.30 1 535 46 46 ALA CB C 16.534 0.30 1 536 47 47 GLY HA2 H 4.170 0.03 1 537 47 47 GLY HA3 H 3.636 0.03 1 538 47 47 GLY C C 173.948 0.30 1 539 47 47 GLY CA C 45.771 0.30 1 540 48 48 LYS H H 7.788 0.03 1 541 48 48 LYS HA H 4.784 0.03 1 542 48 48 LYS HB2 H 2.003 0.03 2 543 48 48 LYS HB3 H 2.003 0.03 2 544 48 48 LYS HG2 H 1.650 0.03 2 545 48 48 LYS HG3 H 1.650 0.03 2 546 48 48 LYS HD2 H 2.022 0.03 2 547 48 48 LYS HD3 H 2.022 0.03 2 548 48 48 LYS HE2 H 3.357 0.03 2 549 48 48 LYS HE3 H 3.357 0.03 2 550 48 48 LYS C C 175.129 0.30 1 551 48 48 LYS CA C 54.368 0.30 1 552 48 48 LYS CB C 34.849 0.30 1 553 48 48 LYS CG C 24.016 0.30 1 554 48 48 LYS CD C 29.209 0.30 1 555 48 48 LYS CE C 42.331 0.30 1 556 48 48 LYS N N 118.636 0.30 1 557 49 49 GLN H H 8.562 0.03 1 558 49 49 GLN HA H 4.903 0.03 1 559 49 49 GLN HB2 H 2.241 0.03 2 560 49 49 GLN HB3 H 2.063 0.03 2 561 49 49 GLN HG2 H 2.453 0.03 2 562 49 49 GLN HG3 H 2.453 0.03 2 563 49 49 GLN HE21 H 7.434 0.03 2 564 49 49 GLN HE22 H 6.956 0.03 2 565 49 49 GLN C C 176.326 0.30 1 566 49 49 GLN CA C 55.619 0.30 1 567 49 49 GLN CB C 29.746 0.30 1 568 49 49 GLN CG C 35.386 0.30 1 569 49 49 GLN N N 119.929 0.30 1 570 49 49 GLN NE2 N 112.274 0.30 1 571 50 50 LEU H H 8.652 0.03 1 572 50 50 LEU HA H 4.180 0.03 1 573 50 50 LEU HB2 H 1.627 0.03 2 574 50 50 LEU HB3 H 1.212 0.03 2 575 50 50 LEU HG H 1.593 0.03 1 576 50 50 LEU HD1 H 0.015 0.03 1 577 50 50 LEU HD2 H 0.684 0.03 2 578 50 50 LEU C C 176.842 0.30 1 579 50 50 LEU CA C 54.724 0.30 1 580 50 50 LEU CB C 41.385 0.30 1 581 50 50 LEU CG C 25.897 0.30 1 582 50 50 LEU CD1 C 19.425 0.30 1 583 50 50 LEU CD2 C 25.874 0.30 1 584 50 50 LEU N N 124.495 0.30 1 585 51 51 GLU H H 8.600 0.03 1 586 51 51 GLU HA H 4.616 0.03 1 587 51 51 GLU HB2 H 2.389 0.03 2 588 51 51 GLU HB3 H 2.162 0.03 2 589 51 51 GLU HG2 H 2.592 0.03 2 590 51 51 GLU HG3 H 2.493 0.03 2 591 51 51 GLU C C 176.237 0.30 1 592 51 51 GLU CA C 56.336 0.30 1 593 51 51 GLU CB C 32.074 0.30 1 594 51 51 GLU CG C 36.640 0.30 1 595 51 51 GLU N N 123.413 0.30 1 596 52 52 ASP H H 8.306 0.03 1 597 52 52 ASP HA H 4.597 0.03 1 598 52 52 ASP HB2 H 2.766 0.03 2 599 52 52 ASP HB3 H 2.657 0.03 2 600 52 52 ASP CA C 57.057 0.30 1 601 52 52 ASP CB C 41.178 0.30 1 602 52 52 ASP N N 120.693 0.30 1 603 53 53 GLY HA2 H 4.289 0.03 1 604 53 53 GLY HA3 H 4.091 0.03 1 605 53 53 GLY C C 175.085 0.30 1 606 53 53 GLY CA C 45.324 0.30 1 607 54 54 ARG H H 7.584 0.03 1 608 54 54 ARG HA H 4.853 0.03 1 609 54 54 ARG HB2 H 2.340 0.03 2 610 54 54 ARG HB3 H 2.172 0.03 2 611 54 54 ARG HG2 H 1.964 0.03 2 612 54 54 ARG HG3 H 1.964 0.03 2 613 54 54 ARG HD2 H 3.261 0.03 2 614 54 54 ARG HD3 H 3.220 0.03 2 615 54 54 ARG C C 175.676 0.30 1 616 54 54 ARG CA C 54.455 0.30 1 617 54 54 ARG CB C 32.611 0.30 1 618 54 54 ARG CG C 27.508 0.30 1 619 54 54 ARG CD C 43.086 0.30 1 620 54 54 ARG N N 119.457 0.30 1 621 55 55 THR H H 8.927 0.03 1 622 55 55 THR HA H 5.368 0.03 1 623 55 55 THR HB H 4.705 0.03 1 624 55 55 THR HG2 H 1.295 0.03 1 625 55 55 THR C C 176.710 0.30 1 626 55 55 THR CA C 60.096 0.30 1 627 55 55 THR CB C 72.540 0.30 1 628 55 55 THR CG2 C 22.495 0.30 1 629 55 55 THR N N 108.910 0.30 1 630 56 56 LEU H H 8.390 0.03 1 631 56 56 LEU HA H 4.220 0.03 1 632 56 56 LEU HB2 H 2.241 0.03 2 633 56 56 LEU HB3 H 1.370 0.03 2 634 56 56 LEU HG H 1.750 0.03 1 635 56 56 LEU HD1 H 0.775 0.03 1 636 56 56 LEU HD2 H 0.932 0.03 2 637 56 56 LEU C C 180.978 0.30 1 638 56 56 LEU CA C 58.842 0.30 1 639 56 56 LEU CB C 40.489 0.30 1 640 56 56 LEU CG C 26.792 0.30 1 641 56 56 LEU CD1 C 23.032 0.30 1 642 56 56 LEU CD2 C 26.766 0.30 1 643 56 56 LEU N N 118.157 0.30 1 644 57 57 SER H H 8.461 0.03 1 645 57 57 SER HA H 4.428 0.03 1 646 57 57 SER HB2 H 3.961 0.03 2 647 57 57 SER HB3 H 3.961 0.03 2 648 57 57 SER C C 178.526 0.30 1 649 57 57 SER CA C 61.259 0.30 1 650 57 57 SER CB C 63.229 0.30 1 651 57 57 SER N N 113.406 0.30 1 652 58 58 ASP H H 8.086 0.03 1 653 58 58 ASP HA H 4.448 0.03 1 654 58 58 ASP HB2 H 3.122 0.03 2 655 58 58 ASP HB3 H 2.439 0.03 2 656 58 58 ASP C C 177.773 0.30 1 657 58 58 ASP CA C 57.589 0.30 1 658 58 58 ASP CB C 40.579 0.30 1 659 58 58 ASP N N 124.716 0.30 1 660 59 59 TYR H H 7.394 0.03 1 661 59 59 TYR HA H 4.873 0.03 1 662 59 59 TYR HB2 H 3.686 0.03 2 663 59 59 TYR HB3 H 2.716 0.03 2 664 59 59 TYR HD1 H 7.375 0.03 3 665 59 59 TYR HD2 H 7.375 0.03 3 666 59 59 TYR HE1 H 7.149 0.03 3 667 59 59 TYR HE2 H 7.149 0.03 3 668 59 59 TYR C C 174.967 0.30 1 669 59 59 TYR CA C 58.574 0.30 1 670 59 59 TYR CB C 40.221 0.30 1 671 59 59 TYR CD1 C 133.649 0.30 3 672 59 59 TYR CD2 C 133.649 0.30 3 673 59 59 TYR CE1 C 119.893 0.30 3 674 59 59 TYR CE2 C 119.893 0.30 3 675 59 59 TYR N N 115.822 0.30 1 676 60 60 ASN H H 8.308 0.03 1 677 60 60 ASN HA H 4.517 0.03 1 678 60 60 ASN HB2 H 3.488 0.03 2 679 60 60 ASN HB3 H 2.993 0.03 2 680 60 60 ASN HD21 H 7.675 0.03 2 681 60 60 ASN HD22 H 6.957 0.03 2 682 60 60 ASN C C 174.524 0.30 1 683 60 60 ASN CA C 54.545 0.30 1 684 60 60 ASN CB C 37.535 0.30 1 685 60 60 ASN N N 116.092 0.30 1 686 60 60 ASN ND2 N 111.681 0.30 1 687 61 61 ILE H H 7.527 0.03 1 688 61 61 ILE HA H 3.557 0.03 1 689 61 61 ILE HB H 1.568 0.03 1 690 61 61 ILE HG12 H 1.378 0.03 2 691 61 61 ILE HG13 H -0.167 0.03 2 692 61 61 ILE HG2 H 0.634 0.03 1 693 61 61 ILE HD1 H 0.626 0.03 1 694 61 61 ILE C C 174.657 0.30 1 695 61 61 ILE CA C 63.050 0.30 1 696 61 61 ILE CB C 36.819 0.30 1 697 61 61 ILE CG1 C 29.209 0.30 1 698 61 61 ILE CG2 C 17.839 0.30 1 699 61 61 ILE CD1 C 14.706 0.30 1 700 61 61 ILE N N 119.346 0.30 1 701 62 62 GLN H H 7.804 0.03 1 702 62 62 GLN HA H 4.695 0.03 1 703 62 62 GLN HB2 H 2.409 0.03 2 704 62 62 GLN HB3 H 2.043 0.03 2 705 62 62 GLN HG2 H 2.518 0.03 2 706 62 62 GLN HG3 H 2.443 0.03 2 707 62 62 GLN HE21 H 7.707 0.03 2 708 62 62 GLN HE22 H 6.922 0.03 2 709 62 62 GLN C C 175.720 0.30 1 710 62 62 GLN CA C 53.916 0.30 1 711 62 62 GLN CB C 32.074 0.30 1 712 62 62 GLN CG C 33.688 0.30 1 713 62 62 GLN N N 125.318 0.30 1 714 62 62 GLN NE2 N 111.432 0.30 1 715 63 63 LYS H H 8.497 0.03 1 716 63 63 LYS HA H 4.121 0.03 1 717 63 63 LYS HB2 H 2.191 0.03 2 718 63 63 LYS HB3 H 2.043 0.03 2 719 63 63 LYS HG2 H 1.667 0.03 2 720 63 63 LYS HG3 H 1.667 0.03 2 721 63 63 LYS HD2 H 1.915 0.03 2 722 63 63 LYS HD3 H 1.915 0.03 2 723 63 63 LYS HE2 H 3.206 0.03 2 724 63 63 LYS HE3 H 3.206 0.03 2 725 63 63 LYS C C 176.326 0.30 1 726 63 63 LYS CA C 58.395 0.30 1 727 63 63 LYS CB C 32.790 0.30 1 728 63 63 LYS CG C 24.464 0.30 1 729 63 63 LYS CD C 30.194 0.30 1 730 63 63 LYS CE C 42.183 0.30 1 731 63 63 LYS N N 120.343 0.30 1 732 64 64 GLU H H 9.451 0.03 1 733 64 64 GLU HA H 3.547 0.03 1 734 64 64 GLU HB2 H 2.676 0.03 2 735 64 64 GLU HB3 H 2.587 0.03 2 736 64 64 GLU HG2 H 2.419 0.03 2 737 64 64 GLU HG3 H 2.419 0.03 2 738 64 64 GLU C C 175.587 0.30 1 739 64 64 GLU CA C 58.574 0.30 1 740 64 64 GLU CB C 26.255 0.30 1 741 64 64 GLU CG C 37.625 0.30 1 742 64 64 GLU N N 115.545 0.30 1 743 65 65 SER H H 7.934 0.03 1 744 65 65 SER HA H 4.814 0.03 1 745 65 65 SER HB2 H 4.012 0.03 2 746 65 65 SER HB3 H 3.765 0.03 2 747 65 65 SER C C 172.353 0.30 1 748 65 65 SER CA C 55.351 0.30 1 749 65 65 SER CB C 65.288 0.30 1 750 65 65 SER N N 115.746 0.30 1 751 66 66 THR H H 9.099 0.03 1 752 66 66 THR HA H 5.487 0.03 1 753 66 66 THR HB H 4.240 0.03 1 754 66 66 THR HG2 H 1.135 0.03 1 755 66 66 THR C C 174.243 0.30 1 756 66 66 THR CA C 62.602 0.30 1 757 66 66 THR CB C 70.212 0.30 1 758 66 66 THR CG2 C 22.047 0.30 1 759 66 66 THR N N 118.226 0.30 1 760 67 67 LEU H H 9.600 0.03 1 761 67 67 LEU HA H 5.437 0.03 1 762 67 67 LEU HB2 H 1.934 0.03 2 763 67 67 LEU HB3 H 1.756 0.03 2 764 67 67 LEU HG H 1.997 0.03 1 765 67 67 LEU HD1 H 0.762 0.03 1 766 67 67 LEU HD2 H 0.818 0.03 2 767 67 67 LEU C C 176.030 0.30 1 768 67 67 LEU CA C 54.545 0.30 1 769 67 67 LEU CB C 44.697 0.30 1 770 67 67 LEU CG C 29.936 0.30 1 771 67 67 LEU CD1 C 26.065 0.30 1 772 67 67 LEU CD2 C 24.762 0.30 1 773 67 67 LEU N N 129.630 0.30 1 774 68 68 HIS H H 9.110 0.03 1 775 68 68 HIS HA H 5.457 0.03 1 776 68 68 HIS HB2 H 3.032 0.03 2 777 68 68 HIS HB3 H 2.874 0.03 2 778 68 68 HIS HD2 H 7.036 0.03 1 779 68 68 HIS HE1 H 7.836 0.03 1 780 68 68 HIS C C 174.066 0.30 1 781 68 68 HIS CA C 56.962 0.30 1 782 68 68 HIS CB C 32.701 0.30 1 783 68 68 HIS CD2 C 118.808 0.30 1 784 68 68 HIS CE1 C 138.630 0.30 1 785 68 68 HIS N N 118.688 0.30 1 786 69 69 LEU H H 8.515 0.03 1 787 69 69 LEU HA H 5.299 0.03 1 788 69 69 LEU HB2 H 1.716 0.03 2 789 69 69 LEU HB3 H 1.212 0.03 2 790 69 69 LEU HG H 1.473 0.03 1 791 69 69 LEU HD1 H 1.014 0.03 1 792 69 69 LEU HD2 H 0.837 0.03 1 793 69 69 LEU C C 174.804 0.30 1 794 69 69 LEU CA C 54.097 0.30 1 795 69 69 LEU CB C 45.234 0.30 1 796 69 69 LEU CG C 26.344 0.30 1 797 69 69 LEU CD1 C 23.927 0.30 1 798 69 69 LEU CD2 C 26.319 0.30 1 799 69 69 LEU N N 123.907 0.30 1 800 70 70 VAL H H 9.333 0.03 1 801 70 70 VAL HA H 4.477 0.03 1 802 70 70 VAL HB H 2.172 0.03 1 803 70 70 VAL HG1 H 1.147 0.03 1 804 70 70 VAL HG2 H 1.147 0.03 1 805 70 70 VAL C C 173.918 0.30 1 806 70 70 VAL CA C 61.170 0.30 1 807 70 70 VAL CB C 34.670 0.30 1 808 70 70 VAL CG1 C 22.226 0.30 1 809 70 70 VAL CG2 C 22.326 0.30 1 810 70 70 VAL N N 126.261 0.30 1 811 71 71 LEU H H 8.810 0.03 1 812 71 71 LEU HA H 5.378 0.03 1 813 71 71 LEU HB2 H 1.894 0.03 2 814 71 71 LEU HB3 H 1.548 0.03 2 815 71 71 LEU HG H 1.774 0.03 1 816 71 71 LEU HD1 H 0.998 0.03 1 817 71 71 LEU HD2 H 1.097 0.03 1 818 71 71 LEU C C 176.946 0.30 1 819 71 71 LEU CA C 53.560 0.30 1 820 71 71 LEU CB C 43.891 0.30 1 821 71 71 LEU CG C 27.239 0.30 1 822 71 71 LEU CD1 C 24.664 0.30 1 823 71 71 LEU CD2 C 25.133 0.30 1 824 71 71 LEU N N 124.160 0.30 1 825 72 72 ARG H H 9.032 0.03 1 826 72 72 ARG HA H 4.260 0.03 1 827 72 72 ARG HB2 H 2.007 0.03 2 828 72 72 ARG HB3 H 1.910 0.03 2 829 72 72 ARG HG2 H 1.760 0.03 2 830 72 72 ARG HG3 H 1.760 0.03 2 831 72 72 ARG HD2 H 3.336 0.03 2 832 72 72 ARG HD3 H 3.336 0.03 2 833 72 72 ARG C C 175.247 0.30 1 834 72 72 ARG CA C 55.082 0.30 1 835 72 72 ARG CB C 31.179 0.30 1 836 72 72 ARG CG C 27.508 0.30 1 837 72 72 ARG CD C 43.666 0.30 1 838 72 72 ARG N N 125.315 0.30 1 839 73 73 LEU H H 8.321 0.03 1 840 73 73 LEU HA H 4.457 0.03 1 841 73 73 LEU HB2 H 1.758 0.03 2 842 73 73 LEU HB3 H 1.708 0.03 2 843 73 73 LEU HG H 1.766 0.03 1 844 73 73 LEU HD1 H 1.056 0.03 1 845 73 73 LEU HD2 H 1.007 0.03 1 846 73 73 LEU C C 177.537 0.30 1 847 73 73 LEU CA C 55.440 0.30 1 848 73 73 LEU CB C 42.459 0.30 1 849 73 73 LEU CG C 27.239 0.30 1 850 73 73 LEU CD1 C 25.370 0.30 1 851 73 73 LEU CD2 C 23.769 0.30 1 852 73 73 LEU N N 123.913 0.30 1 853 74 74 ARG H H 8.465 0.03 1 854 74 74 ARG HA H 4.477 0.03 1 855 74 74 ARG HB2 H 1.974 0.03 2 856 74 74 ARG HB3 H 1.974 0.03 2 857 74 74 ARG HG2 H 1.760 0.03 2 858 74 74 ARG HG3 H 1.760 0.03 2 859 74 74 ARG HD2 H 3.336 0.03 2 860 74 74 ARG HD3 H 3.336 0.03 2 861 74 74 ARG C C 176.813 0.30 1 862 74 74 ARG CA C 56.425 0.30 1 863 74 74 ARG CB C 31.268 0.30 1 864 74 74 ARG CG C 27.239 0.30 1 865 74 74 ARG CD C 43.623 0.30 1 866 74 74 ARG N N 120.837 0.30 1 867 75 75 GLY H H 8.547 0.03 1 868 75 75 GLY HA2 H 4.131 0.03 2 869 75 75 GLY HA3 H 4.131 0.03 2 870 75 75 GLY C C 173.756 0.30 1 871 75 75 GLY CA C 45.413 0.30 1 872 75 75 GLY N N 109.620 0.30 1 873 76 76 GLY H H 8.310 0.03 1 874 76 76 GLY HA2 H 3.921 0.03 1 875 76 76 GLY HA3 H 3.921 0.03 1 876 76 76 GLY CA C 46.357 0.30 1 877 76 76 GLY N N 108.908 0.30 1 stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details ; Please note that I have not included the list of samples and NMR experiments for this structure as it was too long. The list will be included in the publication. Please let me know how to proceed if i need to provide the list. The final chemical shifts are based on NOESY experiments. ; loop_ _Experiment_label ALL_Experiments stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_3 _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 1 653 4 ASP H H 8.447 0.03 1 2 653 4 ASP HA H 4.856 0.03 1 3 653 4 ASP HB2 H 2.796 0.03 2 4 653 4 ASP HB3 H 2.671 0.03 2 5 653 4 ASP C C 175.016 0.30 1 6 653 4 ASP CA C 52.824 0.30 1 7 653 4 ASP CB C 41.431 0.30 1 8 653 4 ASP N N 124.395 0.30 1 9 654 5 PRO HA H 4.364 0.03 1 10 654 5 PRO HB2 H 2.379 0.03 2 11 654 5 PRO HB3 H 2.016 0.03 2 12 654 5 PRO HG2 H 2.106 0.03 2 13 654 5 PRO HG3 H 2.106 0.03 2 14 654 5 PRO HD2 H 3.956 0.03 2 15 654 5 PRO HD3 H 3.899 0.03 2 16 654 5 PRO C C 178.109 0.30 1 17 654 5 PRO CA C 64.458 0.30 1 18 654 5 PRO CB C 32.342 0.30 1 19 654 5 PRO CG C 27.534 0.30 1 20 654 5 PRO CD C 51.028 0.30 1 21 655 6 VAL H H 8.155 0.03 1 22 655 6 VAL HA H 3.952 0.03 1 23 655 6 VAL HB H 2.195 0.03 1 24 655 6 VAL HG1 H 1.040 0.03 2 25 655 6 VAL HG2 H 0.973 0.03 2 26 655 6 VAL C C 177.723 0.30 1 27 655 6 VAL CA C 64.518 0.30 1 28 655 6 VAL CB C 32.123 0.30 1 29 655 6 VAL CG1 C 21.792 0.30 2 30 655 6 VAL CG2 C 21.140 0.30 2 31 655 6 VAL N N 119.985 0.30 1 32 656 7 LEU H H 7.921 0.03 1 33 656 7 LEU HA H 4.284 0.03 1 34 656 7 LEU HB2 H 1.751 0.03 2 35 656 7 LEU HB3 H 1.628 0.03 2 36 656 7 LEU HG H 1.687 0.03 1 37 656 7 LEU HD1 H 0.981 0.03 2 38 656 7 LEU HD2 H 0.907 0.03 2 39 656 7 LEU C C 178.762 0.30 1 40 656 7 LEU CA C 56.724 0.30 1 41 656 7 LEU CB C 41.800 0.30 1 42 656 7 LEU CG C 27.234 0.30 1 43 656 7 LEU CD1 C 24.533 0.30 2 44 656 7 LEU CD2 C 23.712 0.30 2 45 656 7 LEU N N 123.434 0.30 1 46 657 8 ARG H H 8.276 0.03 1 47 657 8 ARG HA H 4.222 0.03 1 48 657 8 ARG HB2 H 1.944 0.03 2 49 657 8 ARG HB3 H 1.879 0.03 2 50 657 8 ARG HG2 H 1.676 0.03 2 51 657 8 ARG HG3 H 1.734 0.03 2 52 657 8 ARG HD2 H 3.245 0.03 2 53 657 8 ARG HD3 H 3.245 0.03 2 54 657 8 ARG C C 177.975 0.30 1 55 657 8 ARG CA C 58.178 0.30 1 56 657 8 ARG CB C 30.215 0.30 1 57 657 8 ARG CG C 27.304 0.30 1 58 657 8 ARG CD C 43.526 0.30 1 59 657 8 ARG N N 120.517 0.30 1 60 658 9 GLU H H 8.215 0.03 1 61 658 9 GLU HA H 4.142 0.03 1 62 658 9 GLU HB2 H 2.219 0.03 2 63 658 9 GLU HB3 H 2.179 0.03 2 64 658 9 GLU HG2 H 2.454 0.03 2 65 658 9 GLU HG3 H 2.559 0.03 2 66 658 9 GLU C C 178.526 0.30 1 67 658 9 GLU CA C 58.684 0.30 1 68 658 9 GLU CB C 29.665 0.30 1 69 658 9 GLU CG C 34.571 0.30 1 70 658 9 GLU N N 120.062 0.30 1 71 659 10 MET H H 8.144 0.03 1 72 659 10 MET HA H 4.348 0.03 1 73 659 10 MET HB2 H 2.256 0.03 2 74 659 10 MET HB3 H 1.983 0.03 2 75 659 10 MET HG2 H 2.758 0.03 2 76 659 10 MET HG3 H 2.655 0.03 2 77 659 10 MET HE H 2.090 0.03 1 78 659 10 MET C C 178.139 0.30 1 79 659 10 MET CA C 58.100 0.30 1 80 659 10 MET CB C 32.811 0.30 1 81 659 10 MET CG C 31.988 0.30 1 82 659 10 MET CE C 16.943 0.30 1 83 659 10 MET N N 121.900 0.30 1 84 660 11 GLU H H 8.365 0.03 1 85 660 11 GLU HA H 4.094 0.03 1 86 660 11 GLU HB2 H 2.187 0.03 2 87 660 11 GLU HB3 H 2.187 0.03 2 88 660 11 GLU HG2 H 2.470 0.03 2 89 660 11 GLU HG3 H 2.240 0.03 2 90 660 11 GLU C C 179.031 0.30 1 91 660 11 GLU CA C 59.293 0.30 1 92 660 11 GLU CB C 29.888 0.30 1 93 660 11 GLU CG C 36.802 0.30 1 94 660 11 GLU N N 120.172 0.30 1 95 661 12 GLN H H 8.283 0.03 1 96 661 12 GLN HA H 4.138 0.03 1 97 661 12 GLN HB2 H 2.207 0.03 2 98 661 12 GLN HB3 H 2.207 0.03 2 99 661 12 GLN HG2 H 2.578 0.03 2 100 661 12 GLN HG3 H 2.469 0.03 2 101 661 12 GLN C C 178.392 0.30 1 102 661 12 GLN CA C 58.824 0.30 1 103 661 12 GLN CB C 29.888 0.30 1 104 661 12 GLN CG C 34.109 0.30 1 105 661 12 GLN N N 119.614 0.30 1 106 662 13 LYS H H 8.135 0.03 1 107 662 13 LYS HA H 4.228 0.03 1 108 662 13 LYS HB2 H 2.012 0.03 2 109 662 13 LYS HB3 H 2.112 0.03 2 110 662 13 LYS HG2 H 1.744 0.03 2 111 662 13 LYS HG3 H 1.559 0.03 2 112 662 13 LYS HD2 H 1.856 0.03 2 113 662 13 LYS HD3 H 1.856 0.03 2 114 662 13 LYS HE2 H 3.166 0.03 2 115 662 13 LYS HE3 H 3.166 0.03 2 116 662 13 LYS C C 178.511 0.30 1 117 662 13 LYS CA C 59.744 0.30 1 118 662 13 LYS CB C 33.131 0.30 1 119 662 13 LYS CG C 25.628 0.30 1 120 662 13 LYS CD C 29.988 0.30 1 121 662 13 LYS CE C 42.738 0.30 1 122 662 13 LYS N N 121.940 0.30 1 123 663 14 LEU H H 7.909 0.03 1 124 663 14 LEU HA H 3.960 0.03 1 125 663 14 LEU HB2 H 1.528 0.03 2 126 663 14 LEU HB3 H 1.914 0.03 2 127 663 14 LEU HG H 1.711 0.03 1 128 663 14 LEU HD1 H 0.996 0.03 2 129 663 14 LEU HD2 H 0.914 0.03 2 130 663 14 LEU C C 179.686 0.30 1 131 663 14 LEU CA C 58.334 0.30 1 132 663 14 LEU CB C 42.398 0.30 1 133 663 14 LEU CG C 27.374 0.30 1 134 663 14 LEU CD1 C 24.720 0.30 2 135 663 14 LEU CD2 C 25.488 0.30 2 136 663 14 LEU N N 119.587 0.30 1 137 664 15 GLN H H 8.137 0.03 1 138 664 15 GLN HA H 4.139 0.03 1 139 664 15 GLN HB2 H 2.177 0.03 2 140 664 15 GLN HB3 H 2.177 0.03 2 141 664 15 GLN HG2 H 2.395 0.03 2 142 664 15 GLN HG3 H 2.395 0.03 2 143 664 15 GLN C C 179.344 0.30 1 144 664 15 GLN CA C 58.284 0.30 1 145 664 15 GLN CB C 28.491 0.30 1 146 664 15 GLN CG C 34.148 0.30 1 147 664 15 GLN N N 120.111 0.30 1 148 665 16 GLN H H 7.871 0.03 1 149 665 16 GLN HA H 4.211 0.03 1 150 665 16 GLN HB2 H 2.225 0.03 2 151 665 16 GLN HB3 H 2.225 0.03 2 152 665 16 GLN HG2 H 2.407 0.03 2 153 665 16 GLN HG3 H 2.407 0.03 2 154 665 16 GLN C C 178.094 0.30 1 155 665 16 GLN CA C 57.781 0.30 1 156 665 16 GLN CB C 28.422 0.30 1 157 665 16 GLN CG C 34.218 0.30 1 158 665 16 GLN N N 122.198 0.30 1 159 666 17 GLU H H 8.173 0.03 1 160 666 17 GLU HA H 4.200 0.03 1 161 666 17 GLU HB2 H 2.195 0.03 2 162 666 17 GLU HB3 H 2.195 0.03 2 163 666 17 GLU HG2 H 2.455 0.03 2 164 666 17 GLU HG3 H 2.328 0.03 2 165 666 17 GLU C C 178.139 0.30 1 166 666 17 GLU CA C 58.628 0.30 1 167 666 17 GLU CB C 28.561 0.30 1 168 666 17 GLU CG C 36.383 0.30 1 169 666 17 GLU N N 120.825 0.30 1 170 667 18 GLU H H 8.395 0.03 1 171 667 18 GLU HA H 4.351 0.03 1 172 667 18 GLU HB2 H 2.231 0.03 2 173 667 18 GLU HB3 H 2.231 0.03 2 174 667 18 GLU HG2 H 2.455 0.03 2 175 667 18 GLU HG3 H 2.334 0.03 2 176 667 18 GLU C C 178.972 0.30 1 177 667 18 GLU CA C 58.442 0.30 1 178 667 18 GLU CB C 28.980 0.30 1 179 667 18 GLU CG C 35.489 0.30 1 180 667 18 GLU N N 120.010 0.30 1 181 668 19 GLU H H 8.326 0.03 1 182 668 19 GLU HA H 4.031 0.03 1 183 668 19 GLU HB2 H 2.243 0.03 2 184 668 19 GLU HB3 H 2.316 0.03 2 185 668 19 GLU HG2 H 2.724 0.03 2 186 668 19 GLU HG3 H 2.469 0.03 2 187 668 19 GLU CA C 59.549 0.30 1 188 668 19 GLU CB C 29.608 0.30 1 189 668 19 GLU CG C 37.291 0.30 1 190 668 19 GLU N N 120.959 0.30 1 191 669 20 ASP H H 8.547 0.03 1 192 669 20 ASP HA H 4.569 0.03 1 193 669 20 ASP HB2 H 2.796 0.03 2 194 669 20 ASP HB3 H 2.648 0.03 2 195 669 20 ASP C C 177.529 0.30 1 196 669 20 ASP CA C 57.170 0.30 1 197 669 20 ASP CB C 41.366 0.30 1 198 669 20 ASP N N 122.166 0.30 1 199 670 21 ARG H H 7.997 0.03 1 200 670 21 ARG HA H 4.202 0.03 1 201 670 21 ARG HB2 H 2.165 0.03 2 202 670 21 ARG HB3 H 2.165 0.03 2 203 670 21 ARG HG2 H 1.705 0.03 2 204 670 21 ARG HG3 H 1.705 0.03 2 205 670 21 ARG HD2 H 3.242 0.03 2 206 670 21 ARG HD3 H 3.242 0.03 2 207 670 21 ARG C C 178.226 0.30 1 208 670 21 ARG CA C 59.576 0.30 1 209 670 21 ARG CB C 30.098 0.30 1 210 670 21 ARG CG C 27.584 0.30 1 211 670 21 ARG CD C 43.855 0.30 1 212 670 21 ARG N N 122.438 0.30 1 213 671 22 GLN H H 7.875 0.03 1 214 671 22 GLN HA H 4.155 0.03 1 215 671 22 GLN HB2 H 2.201 0.03 2 216 671 22 GLN HB3 H 2.201 0.03 2 217 671 22 GLN HG2 H 2.480 0.03 2 218 671 22 GLN HG3 H 2.583 0.03 2 219 671 22 GLN C C 178.711 0.30 1 220 671 22 GLN CA C 58.820 0.30 1 221 671 22 GLN CB C 28.491 0.30 1 222 671 22 GLN CG C 34.078 0.30 1 223 671 22 GLN N N 116.243 0.30 1 224 672 23 LEU H H 8.146 0.03 1 225 672 23 LEU HA H 4.242 0.03 1 226 672 23 LEU HB2 H 1.906 0.03 2 227 672 23 LEU HB3 H 1.759 0.03 2 228 672 23 LEU HG H 1.756 0.03 1 229 672 23 LEU HD1 H 0.739 0.03 2 230 672 23 LEU HD2 H 0.967 0.03 2 231 672 23 LEU C C 178.258 0.30 1 232 672 23 LEU CA C 57.835 0.30 1 233 672 23 LEU CB C 41.760 0.30 1 234 672 23 LEU CG C 27.304 0.30 1 235 672 23 LEU CD1 C 25.273 0.30 2 236 672 23 LEU CD2 C 25.030 0.30 2 237 672 23 LEU N N 119.830 0.30 1 238 673 24 ALA H H 8.725 0.03 1 239 673 24 ALA HA H 3.775 0.03 1 240 673 24 ALA HB H 1.372 0.03 1 241 673 24 ALA C C 178.806 0.30 1 242 673 24 ALA CA C 55.273 0.30 1 243 673 24 ALA CB C 17.899 0.30 1 244 673 24 ALA N N 122.313 0.30 1 245 674 25 LEU H H 8.531 0.03 1 246 674 25 LEU HA H 3.981 0.03 1 247 674 25 LEU HB2 H 1.617 0.03 2 248 674 25 LEU HB3 H 1.617 0.03 2 249 674 25 LEU HG H 1.695 0.03 1 250 674 25 LEU HD1 H 0.960 0.03 2 251 674 25 LEU HD2 H 0.930 0.03 2 252 674 25 LEU C C 179.877 0.30 1 253 674 25 LEU CA C 58.362 0.30 1 254 674 25 LEU CB C 42.598 0.30 1 255 674 25 LEU CG C 27.025 0.30 1 256 674 25 LEU CD1 C 25.388 0.30 2 257 674 25 LEU CD2 C 23.411 0.30 2 258 674 25 LEU N N 118.630 0.30 1 259 675 26 GLN H H 7.679 0.03 1 260 675 26 GLN HA H 3.969 0.03 1 261 675 26 GLN HB2 H 2.189 0.03 2 262 675 26 GLN HB3 H 2.189 0.03 2 263 675 26 GLN HG2 H 2.500 0.03 2 264 675 26 GLN HG3 H 2.398 0.03 2 265 675 26 GLN HE21 H 6.799 0.03 2 266 675 26 GLN HE22 H 7.736 0.03 2 267 675 26 GLN C C 179.059 0.30 1 268 675 26 GLN CA C 58.655 0.30 1 269 675 26 GLN CB C 29.260 0.30 1 270 675 26 GLN CG C 34.148 0.30 1 271 675 26 GLN N N 119.067 0.30 1 272 675 26 GLN NE2 N 112.903 0.30 1 273 676 27 LEU H H 8.560 0.03 1 274 676 27 LEU HA H 4.232 0.03 1 275 676 27 LEU HB2 H 1.242 0.03 2 276 676 27 LEU HB3 H 1.617 0.03 2 277 676 27 LEU HG H 1.450 0.03 1 278 676 27 LEU HD1 H 0.669 0.03 2 279 676 27 LEU HD2 H 0.693 0.03 2 280 676 27 LEU C C 177.840 0.30 1 281 676 27 LEU CA C 57.319 0.30 1 282 676 27 LEU CB C 41.710 0.30 1 283 676 27 LEU CG C 26.605 0.30 1 284 676 27 LEU CD1 C 25.026 0.30 2 285 676 27 LEU CD2 C 23.252 0.30 2 286 676 27 LEU N N 121.611 0.30 1 287 677 28 GLN H H 8.899 0.03 1 288 677 28 GLN HA H 3.975 0.03 1 289 677 28 GLN HB2 H 2.168 0.03 2 290 677 28 GLN HB3 H 2.236 0.03 2 291 677 28 GLN HG2 H 2.504 0.03 2 292 677 28 GLN HG3 H 2.504 0.03 2 293 677 28 GLN HE21 H 6.604 0.03 2 294 677 28 GLN HE22 H 7.846 0.03 2 295 677 28 GLN C C 178.226 0.30 1 296 677 28 GLN CA C 58.416 0.30 1 297 677 28 GLN CB C 29.934 0.30 1 298 677 28 GLN CG C 34.218 0.30 1 299 677 28 GLN N N 118.564 0.30 1 300 677 28 GLN NE2 N 114.361 0.30 1 301 678 29 ARG H H 7.801 0.03 1 302 678 29 ARG HA H 4.190 0.03 1 303 678 29 ARG HB2 H 1.929 0.03 2 304 678 29 ARG HB3 H 1.929 0.03 2 305 678 29 ARG HG2 H 1.844 0.03 2 306 678 29 ARG HG3 H 1.844 0.03 2 307 678 29 ARG HD2 H 3.240 0.03 2 308 678 29 ARG HD3 H 3.240 0.03 2 309 678 29 ARG C C 178.707 0.30 1 310 678 29 ARG CA C 59.005 0.30 1 311 678 29 ARG CB C 30.028 0.30 1 312 678 29 ARG CG C 27.584 0.30 1 313 678 29 ARG CD C 43.855 0.30 1 314 678 29 ARG N N 117.809 0.30 1 315 679 30 MET H H 7.632 0.03 1 316 679 30 MET HA H 4.137 0.03 1 317 679 30 MET HB2 H 2.109 0.03 2 318 679 30 MET HB3 H 1.988 0.03 2 319 679 30 MET HG2 H 2.426 0.03 2 320 679 30 MET HG3 H 2.660 0.03 2 321 679 30 MET HE H 1.926 0.03 1 322 679 30 MET CA C 59.117 0.30 1 323 679 30 MET CB C 33.158 0.30 1 324 679 30 MET CG C 32.234 0.30 1 325 679 30 MET CE C 17.182 0.30 1 326 679 30 MET N N 119.424 0.30 1 327 680 31 PHE H H 8.534 0.03 1 328 680 31 PHE HA H 4.374 0.03 1 329 680 31 PHE HB2 H 3.186 0.03 2 330 680 31 PHE HB3 H 3.600 0.03 2 331 680 31 PHE C C 179.492 0.30 1 332 680 31 PHE CA C 58.152 0.30 1 333 680 31 PHE CB C 37.610 0.30 1 334 680 31 PHE N N 119.903 0.30 1 335 681 32 ASP H H 8.985 0.03 1 336 681 32 ASP HA H 4.556 0.03 1 337 681 32 ASP HB2 H 2.906 0.03 2 338 681 32 ASP HB3 H 2.770 0.03 2 339 681 32 ASP C C 178.039 0.30 1 340 681 32 ASP CA C 56.904 0.30 1 341 681 32 ASP CB C 40.281 0.30 1 342 681 32 ASP N N 121.760 0.30 1 343 682 33 ASN H H 7.931 0.03 1 344 682 33 ASN HA H 4.746 0.03 1 345 682 33 ASN HB2 H 2.968 0.03 2 346 682 33 ASN HB3 H 2.893 0.03 2 347 682 33 ASN HD21 H 6.978 0.03 2 348 682 33 ASN HD22 H 7.738 0.03 2 349 682 33 ASN C C 176.254 0.30 1 350 682 33 ASN CA C 54.273 0.30 1 351 682 33 ASN CB C 39.282 0.30 1 352 682 33 ASN N N 117.445 0.30 1 353 682 33 ASN ND2 N 112.896 0.30 1 354 683 34 GLU H H 7.835 0.03 1 355 683 34 GLU HA H 4.274 0.03 1 356 683 34 GLU HB2 H 2.268 0.03 2 357 683 34 GLU HB3 H 2.268 0.03 2 358 683 34 GLU HG2 H 2.588 0.03 2 359 683 34 GLU HG3 H 2.412 0.03 2 360 683 34 GLU C C 176.830 0.30 1 361 683 34 GLU CA C 57.772 0.30 1 362 683 34 GLU CB C 30.113 0.30 1 363 683 34 GLU CG C 36.742 0.30 1 364 683 34 GLU N N 120.528 0.30 1 365 684 35 ARG H H 8.093 0.03 1 366 684 35 ARG HA H 4.376 0.03 1 367 684 35 ARG HB2 H 1.953 0.03 2 368 684 35 ARG HB3 H 1.875 0.03 2 369 684 35 ARG HG2 H 1.741 0.03 2 370 684 35 ARG HG3 H 1.686 0.03 2 371 684 35 ARG HD2 H 3.244 0.03 2 372 684 35 ARG HD3 H 3.244 0.03 2 373 684 35 ARG C C 176.250 0.30 1 374 684 35 ARG CA C 56.365 0.30 1 375 684 35 ARG CB C 30.597 0.30 1 376 684 35 ARG CG C 27.514 0.30 1 377 684 35 ARG CD C 43.533 0.30 1 378 684 35 ARG N N 120.434 0.30 1 379 685 36 ARG H H 8.224 0.03 1 380 685 36 ARG HA H 4.459 0.03 1 381 685 36 ARG HB2 H 1.947 0.03 2 382 685 36 ARG HB3 H 1.871 0.03 2 383 685 36 ARG HG2 H 1.741 0.03 2 384 685 36 ARG HG3 H 1.686 0.03 2 385 685 36 ARG HD2 H 3.244 0.03 2 386 685 36 ARG HD3 H 3.244 0.03 2 387 685 36 ARG C C 176.576 0.30 1 388 685 36 ARG CA C 56.288 0.30 1 389 685 36 ARG CB C 30.910 0.30 1 390 685 36 ARG CG C 27.514 0.30 1 391 685 36 ARG CD C 43.576 0.30 1 392 685 36 ARG N N 121.582 0.30 1 393 686 37 THR H H 8.265 0.03 1 394 686 37 THR HA H 4.418 0.03 1 395 686 37 THR HB H 4.274 0.03 1 396 686 37 THR HG2 H 1.239 0.03 1 397 686 37 THR C C 173.811 0.30 1 398 686 37 THR CA C 62.018 0.30 1 399 686 37 THR CB C 70.015 0.30 1 400 686 37 THR CG2 C 21.787 0.30 1 401 686 37 THR N N 116.074 0.30 1 402 687 38 VAL H H 7.790 0.03 1 403 687 38 VAL HA H 4.817 0.03 1 404 687 38 VAL HB H 2.118 0.03 1 405 687 38 VAL HG1 H 0.930 0.03 2 406 687 38 VAL HG2 H 0.973 0.03 2 407 687 38 VAL C C 181.097 0.30 1 408 687 38 VAL CA C 63.900 0.30 1 409 687 38 VAL CB C 33.385 0.30 1 410 687 38 VAL CG1 C 21.542 0.30 2 411 687 38 VAL CG2 C 21.138 0.30 2 412 687 38 VAL N N 126.330 0.30 1 413 688 39 SER H H 8.442 0.03 1 414 688 39 SER HA H 4.518 0.03 1 415 688 39 SER HB2 H 3.946 0.03 2 416 688 39 SER HB3 H 3.946 0.03 2 417 688 39 SER CA C 58.936 0.30 1 418 688 39 SER CB C 64.052 0.30 1 419 688 39 SER N N 117.672 0.30 1 420 689 40 ARG H H 8.434 0.03 1 421 689 40 ARG HA H 4.384 0.03 1 422 689 40 ARG HB2 H 1.903 0.03 2 423 689 40 ARG HB3 H 1.733 0.03 2 424 689 40 ARG HG2 H 1.636 0.03 2 425 689 40 ARG HG3 H 1.636 0.03 2 426 689 40 ARG HD2 H 3.217 0.03 2 427 689 40 ARG HD3 H 3.217 0.03 2 428 689 40 ARG C C 174.757 0.30 1 429 689 40 ARG CA C 56.246 0.30 1 430 689 40 ARG CB C 30.832 0.30 1 431 689 40 ARG CG C 27.163 0.30 1 432 689 40 ARG CD C 43.463 0.30 1 433 689 40 ARG N N 123.169 0.30 1 434 690 41 ARG H H 8.391 0.03 1 435 690 41 ARG HA H 4.251 0.03 1 436 690 41 ARG HB2 H 1.903 0.03 2 437 690 41 ARG HB3 H 1.793 0.03 2 438 690 41 ARG HG2 H 1.636 0.03 2 439 690 41 ARG HG3 H 1.636 0.03 2 440 690 41 ARG HD2 H 3.217 0.03 2 441 690 41 ARG HD3 H 3.217 0.03 2 442 690 41 ARG C C 176.488 0.30 1 443 690 41 ARG CA C 55.662 0.30 1 444 690 41 ARG CB C 30.832 0.30 1 445 690 41 ARG CG C 27.163 0.30 1 446 690 41 ARG CD C 43.463 0.30 1 447 690 41 ARG N N 122.560 0.30 1 448 691 42 LYS H H 8.509 0.03 1 449 691 42 LYS HA H 4.326 0.03 1 450 691 42 LYS HB2 H 1.873 0.03 2 451 691 42 LYS HB3 H 1.807 0.03 2 452 691 42 LYS HG2 H 1.508 0.03 2 453 691 42 LYS HG3 H 1.435 0.03 2 454 691 42 LYS HD2 H 1.703 0.03 2 455 691 42 LYS HD3 H 1.703 0.03 2 456 691 42 LYS HE2 H 3.026 0.03 2 457 691 42 LYS HE3 H 3.026 0.03 2 458 691 42 LYS C C 177.328 0.30 1 459 691 42 LYS CA C 56.816 0.30 1 460 691 42 LYS CB C 33.064 0.30 1 461 691 42 LYS CG C 24.836 0.30 1 462 691 42 LYS CD C 29.204 0.30 1 463 691 42 LYS CE C 42.149 0.30 1 464 691 42 LYS N N 123.704 0.30 1 465 692 43 GLY H H 8.546 0.03 1 466 692 43 GLY HA2 H 4.030 0.03 2 467 692 43 GLY HA3 H 4.030 0.03 2 468 692 43 GLY C C 174.377 0.30 1 469 692 43 GLY CA C 45.460 0.30 1 470 692 43 GLY N N 110.809 0.30 1 471 693 44 SER H H 8.233 0.03 1 472 693 44 SER HA H 4.533 0.03 1 473 693 44 SER HB2 H 3.989 0.03 2 474 693 44 SER HB3 H 3.989 0.03 2 475 693 44 SER C C 175.229 0.30 1 476 693 44 SER CA C 58.595 0.30 1 477 693 44 SER CB C 64.279 0.30 1 478 693 44 SER N N 115.734 0.30 1 479 694 45 VAL H H 8.267 0.03 1 480 694 45 VAL HA H 4.170 0.03 1 481 694 45 VAL HB H 2.153 0.03 1 482 694 45 VAL HG1 H 0.967 0.03 2 483 694 45 VAL HG2 H 0.966 0.03 2 484 694 45 VAL C C 176.279 0.30 1 485 694 45 VAL CA C 62.669 0.30 1 486 694 45 VAL CB C 32.751 0.30 1 487 694 45 VAL CG1 C 21.164 0.30 2 488 694 45 VAL CG2 C 20.426 0.30 2 489 694 45 VAL N N 121.163 0.30 1 490 695 46 ASP H H 8.342 0.03 1 491 695 46 ASP HA H 4.578 0.03 1 492 695 46 ASP HB2 H 2.718 0.03 2 493 695 46 ASP HB3 H 2.628 0.03 2 494 695 46 ASP C C 176.948 0.30 1 495 695 46 ASP CA C 54.758 0.30 1 496 695 46 ASP CB C 41.229 0.30 1 497 695 46 ASP N N 123.248 0.30 1 498 696 47 GLN H H 8.316 0.03 1 499 696 47 GLN HA H 4.177 0.03 1 500 696 47 GLN HB2 H 2.015 0.03 2 501 696 47 GLN HB3 H 1.966 0.03 2 502 696 47 GLN HG2 H 2.216 0.03 2 503 696 47 GLN HG3 H 2.216 0.03 2 504 696 47 GLN HE21 H 7.478 0.03 2 505 696 47 GLN HE22 H 6.871 0.03 2 506 696 47 GLN C C 176.685 0.30 1 507 696 47 GLN CA C 56.904 0.30 1 508 696 47 GLN CB C 29.166 0.30 1 509 696 47 GLN CG C 33.657 0.30 1 510 696 47 GLN N N 120.739 0.30 1 511 696 47 GLN NE2 N 112.373 0.30 1 512 697 48 TYR H H 8.225 0.03 1 513 697 48 TYR HA H 4.588 0.03 1 514 697 48 TYR HB2 H 3.133 0.03 2 515 697 48 TYR HB3 H 3.029 0.03 2 516 697 48 TYR HD1 H 7.159 0.03 3 517 697 48 TYR HD2 H 7.159 0.03 3 518 697 48 TYR HE1 H 6.852 0.03 3 519 697 48 TYR HE2 H 6.852 0.03 3 520 697 48 TYR C C 176.541 0.30 1 521 697 48 TYR CA C 58.591 0.30 1 522 697 48 TYR CB C 38.210 0.30 1 523 697 48 TYR CD1 C 133.184 0.30 3 524 697 48 TYR CD2 C 133.184 0.30 3 525 697 48 TYR CE1 C 118.386 0.30 3 526 697 48 TYR CE2 C 118.386 0.30 3 527 697 48 TYR N N 120.202 0.30 1 528 698 49 LEU H H 7.921 0.03 1 529 698 49 LEU HA H 4.237 0.03 1 530 698 49 LEU HB2 H 1.643 0.03 2 531 698 49 LEU HB3 H 1.690 0.03 2 532 698 49 LEU HG H 1.642 0.03 1 533 698 49 LEU HD1 H 0.950 0.03 2 534 698 49 LEU HD2 H 0.893 0.03 2 535 698 49 LEU C C 177.748 0.30 1 536 698 49 LEU CA C 56.137 0.30 1 537 698 49 LEU CB C 42.188 0.30 1 538 698 49 LEU CG C 26.859 0.30 1 539 698 49 LEU CD1 C 24.797 0.30 2 540 698 49 LEU CD2 C 23.583 0.30 2 541 698 49 LEU N N 122.290 0.30 1 542 699 50 LEU H H 7.988 0.03 1 543 699 50 LEU HA H 4.348 0.03 1 544 699 50 LEU HB2 H 1.643 0.03 2 545 699 50 LEU HB3 H 1.690 0.03 2 546 699 50 LEU HG H 1.642 0.03 1 547 699 50 LEU HD1 H 0.950 0.03 2 548 699 50 LEU HD2 H 0.893 0.03 2 549 699 50 LEU C C 177.748 0.30 1 550 699 50 LEU CA C 56.137 0.30 1 551 699 50 LEU CB C 42.185 0.30 1 552 699 50 LEU CG C 26.859 0.30 1 553 699 50 LEU CD1 C 24.797 0.30 2 554 699 50 LEU CD2 C 23.583 0.30 2 555 699 50 LEU N N 121.831 0.30 1 556 700 51 ARG H H 8.159 0.03 1 557 700 51 ARG HA H 4.326 0.03 1 558 700 51 ARG HB2 H 1.905 0.03 2 559 700 51 ARG HB3 H 1.789 0.03 2 560 700 51 ARG HG2 H 1.651 0.03 2 561 700 51 ARG HG3 H 1.651 0.03 2 562 700 51 ARG HD2 H 3.214 0.03 2 563 700 51 ARG HD3 H 3.214 0.03 2 564 700 51 ARG C C 176.843 0.30 1 565 700 51 ARG CA C 55.490 0.30 1 566 700 51 ARG CB C 30.847 0.30 1 567 700 51 ARG CG C 27.163 0.30 1 568 700 51 ARG CD C 43.474 0.30 1 569 700 51 ARG N N 121.165 0.30 1 570 701 52 SER H H 8.276 0.03 1 571 701 52 SER HA H 4.479 0.03 1 572 701 52 SER HB2 H 3.899 0.03 2 573 701 52 SER HB3 H 3.899 0.03 2 574 701 52 SER C C 175.072 0.30 1 575 701 52 SER CA C 58.670 0.30 1 576 701 52 SER CB C 63.846 0.30 1 577 701 52 SER N N 116.430 0.30 1 578 702 53 SER H H 8.344 0.03 1 579 702 53 SER HA H 4.479 0.03 1 580 702 53 SER HB2 H 3.899 0.03 2 581 702 53 SER HB3 H 3.899 0.03 2 582 702 53 SER C C 174.613 0.30 1 583 702 53 SER CA C 58.677 0.30 1 584 702 53 SER CB C 63.846 0.30 1 585 702 53 SER N N 117.512 0.30 1 586 703 54 ASN H H 8.422 0.03 1 587 703 54 ASN HA H 4.753 0.03 1 588 703 54 ASN HB2 H 2.895 0.03 2 589 703 54 ASN HB3 H 2.811 0.03 2 590 703 54 ASN HD21 H 7.621 0.03 2 591 703 54 ASN HD22 H 6.942 0.03 2 592 703 54 ASN C C 175.216 0.30 1 593 703 54 ASN CA C 53.473 0.30 1 594 703 54 ASN CB C 38.759 0.30 1 595 703 54 ASN N N 120.370 0.30 1 596 703 54 ASN ND2 N 112.632 0.30 1 597 704 55 MET H H 8.263 0.03 1 598 704 55 MET HA H 4.501 0.03 1 599 704 55 MET HB2 H 2.018 0.03 2 600 704 55 MET HB3 H 2.154 0.03 2 601 704 55 MET HG2 H 2.651 0.03 2 602 704 55 MET HG3 H 2.561 0.03 2 603 704 55 MET HE H 2.120 0.03 1 604 704 55 MET C C 176.397 0.30 1 605 704 55 MET CA C 55.606 0.30 1 606 704 55 MET CB C 32.783 0.30 1 607 704 55 MET CG C 31.964 0.30 1 608 704 55 MET CE C 16.972 0.30 1 609 704 55 MET N N 120.480 0.30 1 610 705 56 ALA H H 8.302 0.03 1 611 705 56 ALA HA H 4.343 0.03 1 612 705 56 ALA HB H 1.430 0.03 1 613 705 56 ALA C C 178.482 0.30 1 614 705 56 ALA CA C 52.956 0.30 1 615 705 56 ALA CB C 19.319 0.30 1 616 705 56 ALA N N 124.937 0.30 1 617 706 57 GLY H H 8.355 0.03 1 618 706 57 GLY HA2 H 3.968 0.03 1 619 706 57 GLY HA3 H 3.968 0.03 1 620 706 57 GLY C C 174.009 0.30 1 621 706 57 GLY CA C 45.201 0.30 1 622 706 57 GLY N N 108.441 0.30 1 623 707 58 ALA H H 8.061 0.03 1 624 707 58 ALA HA H 4.363 0.03 1 625 707 58 ALA HB H 1.430 0.03 1 626 707 58 ALA C C 177.144 0.30 1 627 707 58 ALA CA C 52.633 0.30 1 628 707 58 ALA CB C 19.319 0.30 1 629 707 58 ALA N N 124.150 0.30 1 630 708 59 LYS H H 7.954 0.03 1 631 708 59 LYS HA H 4.191 0.03 1 632 708 59 LYS HB2 H 1.859 0.03 2 633 708 59 LYS HB3 H 1.743 0.03 2 634 708 59 LYS HG2 H 1.436 0.03 2 635 708 59 LYS HG3 H 1.436 0.03 2 636 708 59 LYS HD2 H 1.714 0.03 2 637 708 59 LYS HD3 H 1.714 0.03 2 638 708 59 LYS HE2 H 3.025 0.03 2 639 708 59 LYS HE3 H 3.025 0.03 2 640 708 59 LYS CA C 57.637 0.30 1 641 708 59 LYS CB C 33.846 0.30 1 642 708 59 LYS CG C 24.790 0.30 1 643 708 59 LYS CD C 29.193 0.30 1 644 708 59 LYS CE C 42.251 0.30 1 645 708 59 LYS N N 125.989 0.30 1 stop_ save_