data_6624 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Resonance Assignments for the 13kD Ras Association Domain 1 (RA1) from Phospholipase C (epsilon) ; _BMRB_accession_number 6624 _BMRB_flat_file_name bmr6624.str _Entry_type original _Submission_date 2005-05-11 _Accession_date 2005-05-11 _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 Harris Richard . . 2 Bunney Tom D. . 3 Katan Matilda . . 4 Driscoll Paul C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 562 "13C chemical shifts" 362 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-11-07 original author . stop_ _Original_release_date 2005-11-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone 1H, 13C, and 15N Resonance Assignments for the two 13 kD Ras Associating Domains (RA1 and RA2) from Phospholipase C(epsilon) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16258837 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harris Richard . . 2 Bunney Tom D. . 3 Katan Matilda . . 4 Driscoll Paul C. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 33 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 138 _Page_last 138 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RA1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RA1 $RA1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RA1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ra1 _Molecular_mass 12788.6 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; GEERKCLQTHRVTVHGVPGP EPFTVFTINGGTKAKQLLQQ ILTNEQDIKPVTTDYFLMEE KYFISKEKNECRKQPFQRAI GPEEEIMQILSSWFPEEGYM GRIVLKTQQE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 GLU 4 ARG 5 LYS 6 CYS 7 LEU 8 GLN 9 THR 10 HIS 11 ARG 12 VAL 13 THR 14 VAL 15 HIS 16 GLY 17 VAL 18 PRO 19 GLY 20 PRO 21 GLU 22 PRO 23 PHE 24 THR 25 VAL 26 PHE 27 THR 28 ILE 29 ASN 30 GLY 31 GLY 32 THR 33 LYS 34 ALA 35 LYS 36 GLN 37 LEU 38 LEU 39 GLN 40 GLN 41 ILE 42 LEU 43 THR 44 ASN 45 GLU 46 GLN 47 ASP 48 ILE 49 LYS 50 PRO 51 VAL 52 THR 53 THR 54 ASP 55 TYR 56 PHE 57 LEU 58 MET 59 GLU 60 GLU 61 LYS 62 TYR 63 PHE 64 ILE 65 SER 66 LYS 67 GLU 68 LYS 69 ASN 70 GLU 71 CYS 72 ARG 73 LYS 74 GLN 75 PRO 76 PHE 77 GLN 78 ARG 79 ALA 80 ILE 81 GLY 82 PRO 83 GLU 84 GLU 85 GLU 86 ILE 87 MET 88 GLN 89 ILE 90 LEU 91 SER 92 SER 93 TRP 94 PHE 95 PRO 96 GLU 97 GLU 98 GLY 99 TYR 100 MET 101 GLY 102 ARG 103 ILE 104 VAL 105 LEU 106 LYS 107 THR 108 GLN 109 GLN 110 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2BYE "Nmr Solution Structure Of Phospholipase C Epsilon Ra 1 Domain" 100.00 110 100.00 100.00 6.61e-74 DBJ BAA96040 "KIAA1516 protein [Homo sapiens]" 99.09 2304 100.00 100.00 7.58e-67 DBJ BAB14090 "unnamed protein product [Homo sapiens]" 99.09 806 100.00 100.00 2.16e-68 DBJ BAG10469 "phospholipase C, epsilon 1 [synthetic construct]" 99.09 2302 100.00 100.00 7.58e-67 GB AAF22005 "pancreas-enriched phospholipase C [Homo sapiens]" 99.09 1103 100.00 100.00 9.02e-68 GB AAG17145 "phosphoinositide-specific phospholipase C PLC-epsilon [Homo sapiens]" 99.09 2303 100.00 100.00 8.85e-67 GB AAG28341 "phospholipase C epsilon [Homo sapiens]" 99.09 1994 100.00 100.00 7.76e-67 GB AAI40706 "Phospholipase C, epsilon 1 [Homo sapiens]" 99.09 2302 100.00 100.00 7.87e-67 GB AAI44287 "PLCE1 protein [Homo sapiens]" 99.09 2286 100.00 100.00 8.05e-67 REF NP_001159451 "1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase epsilon-1 isoform 2 [Homo sapiens]" 99.09 1994 100.00 100.00 8.31e-67 REF NP_001275918 "1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase epsilon-1 isoform 3 [Homo sapiens]" 99.09 2286 100.00 100.00 8.05e-67 REF NP_057425 "1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase epsilon-1 isoform 1 [Homo sapiens]" 99.09 2302 100.00 100.00 7.87e-67 REF XP_003825424 "PREDICTED: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase epsilon-1 isoform X3 [Pan paniscus]" 99.09 1994 99.08 100.00 3.52e-66 REF XP_003825425 "PREDICTED: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase epsilon-1 isoform X2 [Pan paniscus]" 99.09 2302 99.08 100.00 3.67e-66 SP Q9P212 "RecName: Full=1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase epsilon-1; AltName: Full=Pancreas-enriched phospholipas" 99.09 2302 100.00 100.00 7.87e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RA1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $RA1 'recombinant technology' 'E. coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N _Saveframe_category sample _Sample_type solution _Details '15N labelled RA1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RA1 1 mM [U-15N] 'sodium chloride' 250 mM . DTT 5 mM . TRIS 25 mM . EDTA 0.1 mM . stop_ save_ save_13C15N _Saveframe_category sample _Sample_type solution _Details '13C/15N labelled RA1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RA1 1 mM '[U-13C; U-15N]' 'sodium chloride' 250 mM . DTT 5 mM . TRIS 25 mM . EDTA 0.1 mM . stop_ save_ ############################ # Computer software used # ############################ save_Ansig _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task 'analysing NMR spectra' stop_ _Details ; Linux version ansig4opengl-1.0.3. Kraulis, Journal of Magnetic Resonance (1989) v24, 627-633. ; save_ save_NMRpipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task 'Processing NMR spectra' stop_ _Details ; Delaglio et al. (1995) Journal of Biomolecular NMR, v6, p277-293. ; save_ save_Azara _Saveframe_category software _Name AZARA _Version 2.7 loop_ _Task 'conversion of nmrPipe format data to ansig format' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label . save_ save_13C1H_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C1H HSQC' _Sample_label . save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNcoCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNcoCA _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCAcoNH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCAcoNH _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HAcacoNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HAcacoNH _Sample_label . save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _Sample_label . save_ save_15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_13C _Saveframe_category sample_conditions _Details '13C/15N labelled sample' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details '1H,13C,15N chemical shifts indirectly referenced to DSS' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H15N HSQC' '15N NOESY' 13C1H_HSQC HNCA HNcoCA HNCACB CBCAcoNH HNCO HAcacoNH 'HCCH TOCSY' '13C NOESY' stop_ loop_ _Sample_label $15N $13C15N stop_ _Sample_conditions_label $13C _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name RA1 _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 5 5 LYS HA H 4.29 0.02 1 2 5 5 LYS C C 176.958 0.4 1 3 6 6 CYS H H 8.344 0.02 1 4 6 6 CYS HA H 4.407 0.02 1 5 6 6 CYS HB2 H 2.877 0.02 1 6 6 6 CYS HB3 H 2.877 0.02 1 7 6 6 CYS C C 174.574 0.4 1 8 6 6 CYS CA C 58.857 0.4 1 9 6 6 CYS CB C 27.653 0.4 1 10 6 6 CYS N N 120.373 0.1 1 11 7 7 LEU H H 8.154 0.02 1 12 7 7 LEU HA H 4.342 0.02 1 13 7 7 LEU HG H 1.591 0.02 1 14 7 7 LEU HD1 H 0.81 0.02 2 15 7 7 LEU HD2 H 0.881 0.02 2 16 7 7 LEU C C 177.175 0.4 1 17 7 7 LEU CA C 55.028 0.4 1 18 7 7 LEU CG C 26.92 0.4 1 19 7 7 LEU CD1 C 23.155 0.4 2 20 7 7 LEU CD2 C 25.09 0.4 2 21 7 7 LEU N N 123.617 0.1 1 22 8 8 GLN H H 8.184 0.02 1 23 8 8 GLN HA H 4.321 0.02 1 24 8 8 GLN HB2 H 1.989 0.05 1 25 8 8 GLN HB3 H 1.989 0.05 1 26 8 8 GLN HG2 H 2.299 0.05 1 27 8 8 GLN HG3 H 2.299 0.05 1 28 8 8 GLN C C 175.428 0.4 1 29 8 8 GLN CA C 55.843 0.4 1 30 8 8 GLN CB C 30.062 0.4 1 31 8 8 GLN N N 121.538 0.1 1 32 9 9 THR H H 7.927 0.02 1 33 9 9 THR HA H 4.77 0.02 1 34 9 9 THR HB H 4.038 0.05 1 35 9 9 THR HG2 H 1.07 0.02 1 36 9 9 THR C C 173.399 0.4 1 37 9 9 THR CA C 60.586 0.4 1 38 9 9 THR CB C 71.115 0.4 1 39 9 9 THR CG2 C 21.693 0.4 1 40 9 9 THR N N 114.215 0.1 1 41 10 10 HIS H H 8.694 0.02 1 42 10 10 HIS HA H 4.724 0.02 1 43 10 10 HIS HB2 H 2.618 0.02 2 44 10 10 HIS HB3 H 2.971 0.02 2 45 10 10 HIS C C 173.875 0.4 1 46 10 10 HIS CA C 55.139 0.4 1 47 10 10 HIS CB C 34.708 0.4 1 48 10 10 HIS N N 120.499 0.1 1 49 11 11 ARG H H 8.359 0.02 1 50 11 11 ARG HA H 5.214 0.02 1 51 11 11 ARG HB2 H 1.55 0.02 2 52 11 11 ARG HB3 H 1.623 0.02 2 53 11 11 ARG HG2 H 1.49 0.02 2 54 11 11 ARG HG3 H 1.56 0.02 2 55 11 11 ARG HD2 H 3.043 0.02 1 56 11 11 ARG HD3 H 3.043 0.02 1 57 11 11 ARG C C 175.614 0.4 1 58 11 11 ARG CA C 54.754 0.4 1 59 11 11 ARG CB C 31.778 0.4 1 60 11 11 ARG CG C 27.312 0.4 1 61 11 11 ARG CD C 43.246 0.4 1 62 11 11 ARG N N 121.295 0.1 1 63 12 12 VAL H H 9.204 0.02 1 64 12 12 VAL HA H 4.606 0.02 1 65 12 12 VAL HB H 1.845 0.02 1 66 12 12 VAL HG1 H 0.909 0.02 2 67 12 12 VAL HG2 H 0.91 0.02 2 68 12 12 VAL C C 173.124 0.4 1 69 12 12 VAL CA C 59.475 0.4 1 70 12 12 VAL CB C 35.167 0.4 1 71 12 12 VAL CG1 C 20.996 0.4 2 72 12 12 VAL CG2 C 21.822 0.4 2 73 12 12 VAL N N 121.399 0.1 1 74 13 13 THR H H 8.931 0.02 1 75 13 13 THR HA H 4.652 0.02 1 76 13 13 THR HB H 3.987 0.02 1 77 13 13 THR HG2 H 0.678 0.02 1 78 13 13 THR C C 174.121 0.4 1 79 13 13 THR CA C 62.835 0.4 1 80 13 13 THR CB C 69.116 0.4 1 81 13 13 THR CG2 C 22.451 0.4 1 82 13 13 THR N N 125.218 0.1 1 83 14 14 VAL H H 9.17 0.02 1 84 14 14 VAL HA H 4.731 0.02 1 85 14 14 VAL HB H 2.086 0.02 1 86 14 14 VAL HG1 H 0.818 0.02 2 87 14 14 VAL HG2 H 0.883 0.02 2 88 14 14 VAL C C 175.399 0.4 1 89 14 14 VAL CA C 61.414 0.4 1 90 14 14 VAL CB C 33.85 0.4 1 91 14 14 VAL CG1 C 21.957 0.4 2 92 14 14 VAL CG2 C 21.851 0.4 2 93 14 14 VAL N N 127.173 0.1 1 94 15 15 HIS H H 9.272 0.02 1 95 15 15 HIS HA H 4.853 0.02 1 96 15 15 HIS HB2 H 3.029 0.02 2 97 15 15 HIS HB3 H 3.307 0.02 2 98 15 15 HIS C C 176.372 0.4 1 99 15 15 HIS CA C 57.089 0.4 1 100 15 15 HIS CB C 32.936 0.4 1 101 15 15 HIS N N 128.332 0.1 1 102 16 16 GLY H H 8.638 0.02 1 103 16 16 GLY HA2 H 3.833 0.02 1 104 16 16 GLY HA3 H 4.343 0.02 1 105 16 16 GLY C C 174.567 0.4 1 106 16 16 GLY CA C 46.011 0.4 1 107 16 16 GLY N N 108.333 0.1 1 108 17 17 VAL H H 7.036 0.02 1 109 17 17 VAL HA H 3.972 0.02 1 110 17 17 VAL HB H 2.09 0.02 1 111 17 17 VAL HG1 H 0.967 0.02 2 112 17 17 VAL HG2 H 1.071 0.02 2 113 17 17 VAL CA C 60.501 0.4 1 114 17 17 VAL CB C 31.791 0.4 1 115 17 17 VAL CG1 C 21.596 0.4 2 116 17 17 VAL CG2 C 21.773 0.4 2 117 17 17 VAL N N 117.999 0.1 1 118 18 18 PRO HA H 4.345 0.02 1 119 18 18 PRO HB2 H 1.86 0.02 2 120 18 18 PRO HB3 H 2.264 0.02 2 121 18 18 PRO HG2 H 1.907 0.02 2 122 18 18 PRO HG3 H 2.012 0.02 2 123 18 18 PRO HD2 H 3.423 0.02 2 124 18 18 PRO HD3 H 3.655 0.02 2 125 18 18 PRO C C 176.104 0.4 1 126 18 18 PRO CA C 64.014 0.4 1 127 18 18 PRO CB C 31.989 0.4 1 128 18 18 PRO CG C 27.742 0.4 1 129 18 18 PRO CD C 50.637 0.4 1 130 19 19 GLY H H 8.106 0.02 1 131 19 19 GLY HA2 H 3.756 0.02 1 132 19 19 GLY HA3 H 4.541 0.02 1 133 19 19 GLY CA C 44.512 0.4 1 134 19 19 GLY N N 111.637 0.1 1 135 20 20 PRO HA H 4.335 0.02 1 136 20 20 PRO HB2 H 1.973 0.02 2 137 20 20 PRO HB3 H 2.201 0.02 2 138 20 20 PRO HG2 H 1.927 0.02 2 139 20 20 PRO HG3 H 2.006 0.02 2 140 20 20 PRO HD2 H 3.449 0.02 2 141 20 20 PRO HD3 H 3.708 0.02 2 142 20 20 PRO C C 177.262 0.4 1 143 20 20 PRO CA C 64.002 0.4 1 144 20 20 PRO CB C 32.417 0.4 1 145 20 20 PRO CG C 26.812 0.4 1 146 20 20 PRO CD C 49.327 0.4 1 147 21 21 GLU H H 7.853 0.02 1 148 21 21 GLU HA H 4.676 0.02 1 149 21 21 GLU HB2 H 1.593 0.02 2 150 21 21 GLU HB3 H 1.768 0.02 2 151 21 21 GLU HG2 H 2.043 0.02 2 152 21 21 GLU HG3 H 2.116 0.02 2 153 21 21 GLU CA C 53.356 0.4 1 154 21 21 GLU CB C 30.112 0.4 1 155 21 21 GLU CG C 35.769 0.4 1 156 21 21 GLU N N 118.322 0.1 1 157 22 22 PRO HA H 4.413 0.02 1 158 22 22 PRO HB2 H 2.375 0.02 2 159 22 22 PRO HG2 H 1.845 0.02 2 160 22 22 PRO HG3 H 2.039 0.02 2 161 22 22 PRO HD2 H 3.622 0.02 1 162 22 22 PRO HD3 H 3.622 0.02 1 163 22 22 PRO C C 175.538 0.4 1 164 22 22 PRO CA C 64.127 0.4 1 165 22 22 PRO CB C 32.019 0.4 1 166 22 22 PRO CG C 27.266 0.4 1 167 22 22 PRO CD C 50.678 0.4 1 168 23 23 PHE H H 6.664 0.02 1 169 23 23 PHE HA H 5.176 0.02 1 170 23 23 PHE HB2 H 2.184 0.02 2 171 23 23 PHE HB3 H 2.265 0.02 2 172 23 23 PHE HD1 H 6.704 0.05 1 173 23 23 PHE HD2 H 6.704 0.05 1 174 23 23 PHE C C 173.638 0.4 1 175 23 23 PHE CA C 55.167 0.4 1 176 23 23 PHE CB C 40.241 0.4 1 177 23 23 PHE N N 112.553 0.1 1 178 24 24 THR H H 8.57 0.02 1 179 24 24 THR HA H 4.34 0.02 1 180 24 24 THR HB H 3.683 0.02 1 181 24 24 THR HG2 H 0.663 0.02 1 182 24 24 THR C C 171.227 0.4 1 183 24 24 THR CA C 61.849 0.4 1 184 24 24 THR CB C 72.488 0.4 1 185 24 24 THR CG2 C 21.93 0.4 1 186 24 24 THR N N 115.675 0.1 1 187 25 25 VAL H H 8.364 0.02 1 188 25 25 VAL HA H 4.752 0.02 1 189 25 25 VAL HB H 1.777 0.02 1 190 25 25 VAL HG1 H 0.764 0.02 2 191 25 25 VAL HG2 H 0.966 0.02 2 192 25 25 VAL C C 175.318 0.4 1 193 25 25 VAL CA C 61.446 0.4 1 194 25 25 VAL CB C 32.625 0.4 1 195 25 25 VAL CG1 C 21.786 0.4 2 196 25 25 VAL CG2 C 21.272 0.4 2 197 25 25 VAL N N 126.363 0.1 1 198 26 26 PHE H H 9.251 0.02 1 199 26 26 PHE HA H 4.638 0.02 1 200 26 26 PHE HB2 H 2.498 0.02 2 201 26 26 PHE HB3 H 2.875 0.02 2 202 26 26 PHE HD1 H 7.174 0.05 1 203 26 26 PHE HD2 H 7.174 0.05 1 204 26 26 PHE C C 174.837 0.4 1 205 26 26 PHE CA C 57.183 0.4 1 206 26 26 PHE CB C 42.553 0.4 1 207 26 26 PHE N N 125.963 0.1 1 208 27 27 THR H H 8.967 0.02 1 209 27 27 THR HA H 4.983 0.02 1 210 27 27 THR HB H 4.024 0.05 1 211 27 27 THR HG2 H 1.174 0.02 1 212 27 27 THR C C 174.765 0.4 1 213 27 27 THR CA C 62.533 0.4 1 214 27 27 THR CB C 69.124 0.4 1 215 27 27 THR CG2 C 21.997 0.4 1 216 27 27 THR N N 118.961 0.1 1 217 28 28 ILE H H 9.067 0.02 1 218 28 28 ILE HA H 4.938 0.02 1 219 28 28 ILE HB H 2.115 0.02 1 220 28 28 ILE HG12 H 1.188 0.02 1 221 28 28 ILE HG13 H 1.188 0.02 1 222 28 28 ILE HG2 H 0.864 0.02 1 223 28 28 ILE HD1 H 0.691 0.02 1 224 28 28 ILE C C 174.45 0.4 1 225 28 28 ILE CA C 59.137 0.4 1 226 28 28 ILE CB C 41.403 0.4 1 227 28 28 ILE CG1 C 25.268 0.4 1 228 28 28 ILE CG2 C 18.908 0.4 1 229 28 28 ILE CD1 C 14.4 0.4 1 230 28 28 ILE N N 121.015 0.1 1 231 29 29 ASN H H 8.534 0.02 1 232 29 29 ASN HA H 5.409 0.02 1 233 29 29 ASN HB2 H 2.827 0.02 1 234 29 29 ASN HB3 H 2.827 0.02 1 235 29 29 ASN HD21 H 6.837 0.02 1 236 29 29 ASN HD22 H 7.691 0.02 1 237 29 29 ASN C C 176.935 0.4 1 238 29 29 ASN CA C 51.971 0.4 1 239 29 29 ASN CB C 41.133 0.4 1 240 29 29 ASN N N 116.498 0.1 1 241 29 29 ASN ND2 N 114.615 0.1 1 242 30 30 GLY H H 8.815 0.02 1 243 30 30 GLY HA2 H 3.704 0.02 1 244 30 30 GLY HA3 H 4.026 0.02 1 245 30 30 GLY C C 174.479 0.4 1 246 30 30 GLY CA C 47.595 0.4 1 247 30 30 GLY N N 107.471 0.1 1 248 31 31 GLY H H 8.734 0.02 1 249 31 31 GLY HA2 H 3.721 0.02 1 250 31 31 GLY HA3 H 4.249 0.02 1 251 31 31 GLY C C 174.974 0.4 1 252 31 31 GLY CA C 44.413 0.4 1 253 31 31 GLY N N 107.99 0.1 1 254 32 32 THR H H 7.407 0.02 1 255 32 32 THR HA H 3.99 0.02 1 256 32 32 THR HB H 3.978 0.05 1 257 32 32 THR HG2 H 1.24 0.02 1 258 32 32 THR C C 175.291 0.4 1 259 32 32 THR CA C 65.824 0.4 1 260 32 32 THR CB C 69.591 0.4 1 261 32 32 THR CG2 C 21.744 0.4 1 262 32 32 THR N N 117.852 0.1 1 263 33 33 LYS H H 9.034 0.02 1 264 33 33 LYS HA H 5.189 0.02 1 265 33 33 LYS HB2 H 2.053 0.02 2 266 33 33 LYS HB3 H 2.273 0.02 2 267 33 33 LYS HG2 H 1.314 0.02 2 268 33 33 LYS HG3 H 1.697 0.02 2 269 33 33 LYS HD2 H 1.623 0.02 2 270 33 33 LYS HD3 H 1.705 0.02 2 271 33 33 LYS HE2 H 3.122 0.02 1 272 33 33 LYS HE3 H 3.122 0.02 1 273 33 33 LYS C C 178.647 0.4 1 274 33 33 LYS CA C 54.733 0.4 1 275 33 33 LYS CB C 37.202 0.4 1 276 33 33 LYS CG C 25.962 0.4 1 277 33 33 LYS CD C 29.847 0.4 1 278 33 33 LYS CE C 42.193 0.4 1 279 33 33 LYS N N 129.36 0.1 1 280 34 34 ALA H H 9.072 0.02 1 281 34 34 ALA HA H 3.732 0.02 1 282 34 34 ALA HB H 1.496 0.02 1 283 34 34 ALA C C 179.481 0.4 1 284 34 34 ALA CA C 56.627 0.4 1 285 34 34 ALA CB C 18.743 0.4 1 286 34 34 ALA N N 126.843 0.1 1 287 35 35 LYS H H 9.274 0.02 1 288 35 35 LYS HA H 4.136 0.02 1 289 35 35 LYS HB2 H 1.782 0.02 2 290 35 35 LYS HB3 H 1.988 0.02 2 291 35 35 LYS HG2 H 1.292 0.02 1 292 35 35 LYS HG3 H 1.292 0.02 1 293 35 35 LYS HD2 H 1.509 0.02 2 294 35 35 LYS HD3 H 1.573 0.02 2 295 35 35 LYS HE2 H 2.762 0.02 2 296 35 35 LYS HE3 H 2.927 0.02 2 297 35 35 LYS C C 178.199 0.4 1 298 35 35 LYS CA C 59.118 0.4 1 299 35 35 LYS CB C 31.492 0.4 1 300 35 35 LYS CG C 24.46 0.4 1 301 35 35 LYS CD C 29.626 0.4 1 302 35 35 LYS N N 114.233 0.1 1 303 36 36 GLN H H 7.092 0.02 1 304 36 36 GLN HA H 4.217 0.02 1 305 36 36 GLN HB2 H 2.176 0.02 2 306 36 36 GLN HB3 H 2.505 0.02 2 307 36 36 GLN HG2 H 2.189 0.02 2 308 36 36 GLN HG3 H 2.562 0.02 2 309 36 36 GLN HE21 H 6.924 0.02 1 310 36 36 GLN HE22 H 7.727 0.02 1 311 36 36 GLN C C 178.536 0.4 1 312 36 36 GLN CA C 58.04 0.4 1 313 36 36 GLN CB C 28.859 0.4 1 314 36 36 GLN CG C 34.936 0.4 1 315 36 36 GLN N N 119.889 0.1 1 316 37 37 LEU H H 7.918 0.02 1 317 37 37 LEU HA H 4.086 0.02 1 318 37 37 LEU HB2 H 1.053 0.02 2 319 37 37 LEU HB3 H 1.735 0.02 2 320 37 37 LEU HG H 1.221 0.02 1 321 37 37 LEU HD1 H 0.438 0.02 2 322 37 37 LEU HD2 H 0.658 0.02 2 323 37 37 LEU C C 177.97 0.4 1 324 37 37 LEU CA C 57.469 0.4 1 325 37 37 LEU CB C 41.052 0.4 1 326 37 37 LEU CG C 27.163 0.4 1 327 37 37 LEU CD1 C 22.01 0.4 2 328 37 37 LEU CD2 C 26.047 0.4 2 329 37 37 LEU N N 122.334 0.1 1 330 38 38 LEU H H 8.487 0.02 1 331 38 38 LEU HA H 3.754 0.02 1 332 38 38 LEU HB2 H 1.515 0.02 2 333 38 38 LEU HB3 H 1.63 0.02 2 334 38 38 LEU HG H 1.221 0.02 1 335 38 38 LEU HD1 H 0.768 0.02 2 336 38 38 LEU HD2 H 0.787 0.02 2 337 38 38 LEU C C 177.705 0.4 1 338 38 38 LEU CA C 58.419 0.4 1 339 38 38 LEU CB C 41.889 0.4 1 340 38 38 LEU CG C 27.163 0.4 1 341 38 38 LEU CD1 C 24.829 0.4 2 342 38 38 LEU CD2 C 25.607 0.4 2 343 38 38 LEU N N 118.22 0.1 1 344 39 39 GLN H H 7.222 0.02 1 345 39 39 GLN HA H 3.855 0.02 1 346 39 39 GLN HB2 H 2.162 0.02 1 347 39 39 GLN HB3 H 2.162 0.02 1 348 39 39 GLN HG2 H 2.372 0.02 2 349 39 39 GLN HG3 H 2.454 0.02 2 350 39 39 GLN C C 178.438 0.4 1 351 39 39 GLN CA C 59.118 0.4 1 352 39 39 GLN CB C 27.826 0.4 1 353 39 39 GLN CG C 33.68 0.4 1 354 39 39 GLN N N 116.089 0.1 1 355 40 40 GLN H H 7.787 0.02 1 356 40 40 GLN HA H 3.978 0.02 1 357 40 40 GLN HB2 H 2.116 0.02 1 358 40 40 GLN HB3 H 2.116 0.02 1 359 40 40 GLN HG2 H 2.311 0.02 2 360 40 40 GLN HG3 H 2.469 0.02 2 361 40 40 GLN HE21 H 6.923 0.02 1 362 40 40 GLN HE22 H 7.465 0.02 1 363 40 40 GLN C C 178.504 0.4 1 364 40 40 GLN CA C 59.135 0.4 1 365 40 40 GLN CB C 27.7 0.4 1 366 40 40 GLN CG C 34.257 0.4 1 367 40 40 GLN N N 119.984 0.1 1 368 40 40 GLN NE2 N 108.612 0.1 1 369 41 41 ILE H H 7.973 0.02 1 370 41 41 ILE HA H 3.525 0.02 1 371 41 41 ILE HB H 1.724 0.02 1 372 41 41 ILE HG12 H 0.314 0.02 2 373 41 41 ILE HG13 H 1.128 0.02 2 374 41 41 ILE HG2 H 0.673 0.02 1 375 41 41 ILE HD1 H 0.479 0.02 1 376 41 41 ILE C C 177.752 0.4 1 377 41 41 ILE CA C 64.774 0.4 1 378 41 41 ILE CB C 38.432 0.4 1 379 41 41 ILE CG1 C 27.868 0.4 1 380 41 41 ILE CG2 C 17.569 0.4 1 381 41 41 ILE CD1 C 15.917 0.4 1 382 41 41 ILE N N 119.175 0.1 1 383 42 42 LEU H H 7.721 0.02 1 384 42 42 LEU HA H 4.101 0.02 1 385 42 42 LEU HB2 H 1.47 0.02 2 386 42 42 LEU HB3 H 1.63 0.02 2 387 42 42 LEU HD1 H 0.382 0.02 2 388 42 42 LEU HD2 H 0.646 0.02 2 389 42 42 LEU C C 177.828 0.4 1 390 42 42 LEU CA C 55.804 0.4 1 391 42 42 LEU CB C 41.908 0.4 1 392 42 42 LEU CD1 C 21.7 0.4 2 393 42 42 LEU CD2 C 25.919 0.4 2 394 42 42 LEU N N 117.276 0.1 1 395 43 43 THR H H 7.663 0.02 1 396 43 43 THR HA H 4.255 0.02 1 397 43 43 THR HB H 4.294 0.02 1 398 43 43 THR HG2 H 1.243 0.02 1 399 43 43 THR C C 174.394 0.4 1 400 43 43 THR CA C 63.553 0.4 1 401 43 43 THR CB C 69.621 0.4 1 402 43 43 THR CG2 C 21.281 0.4 1 403 43 43 THR N N 113.609 0.1 1 404 44 44 ASN H H 8.104 0.02 1 405 44 44 ASN HA H 4.751 0.02 1 406 44 44 ASN HB2 H 2.933 0.02 1 407 44 44 ASN HB3 H 2.933 0.02 1 408 44 44 ASN HD21 H 7.019 0.02 1 409 44 44 ASN HD22 H 7.797 0.02 1 410 44 44 ASN C C 175.357 0.4 1 411 44 44 ASN CA C 53.696 0.4 1 412 44 44 ASN CB C 39.464 0.4 1 413 44 44 ASN N N 121.254 0.1 1 414 44 44 ASN ND2 N 113.696 0.1 1 415 45 45 GLU H H 8.323 0.02 1 416 45 45 GLU HA H 4.266 0.02 1 417 45 45 GLU HB2 H 1.99 0.02 2 418 45 45 GLU HB3 H 2.108 0.02 2 419 45 45 GLU HG2 H 2.261 0.02 1 420 45 45 GLU HG3 H 2.261 0.02 1 421 45 45 GLU C C 176.575 0.4 1 422 45 45 GLU N N 119.749 0.1 1 423 46 46 GLN H H 8.27 0.02 1 424 46 46 GLN HA H 4.268 0.02 1 425 46 46 GLN HB2 H 2.007 0.02 2 426 46 46 GLN HB3 H 2.133 0.02 2 427 46 46 GLN HG2 H 2.355 0.02 1 428 46 46 GLN HG3 H 2.355 0.02 1 429 46 46 GLN C C 175.88 0.4 1 430 46 46 GLN N N 119.172 0.1 1 431 47 47 ASP H H 8.29 0.02 1 432 47 47 ASP HA H 4.569 0.02 1 433 47 47 ASP HB2 H 2.564 0.02 2 434 47 47 ASP HB3 H 2.717 0.02 2 435 47 47 ASP C C 175.69 0.4 1 436 47 47 ASP CA C 54.681 0.4 1 437 47 47 ASP CB C 40.947 0.4 1 438 47 47 ASP N N 119.821 0.1 1 439 48 48 ILE H H 7.844 0.02 1 440 48 48 ILE HA H 4.164 0.02 1 441 48 48 ILE HB H 1.861 0.02 1 442 48 48 ILE HG2 H 0.851 0.02 1 443 48 48 ILE HD1 H 0.81 0.02 1 444 48 48 ILE C C 176.03 0.4 1 445 48 48 ILE CA C 61.058 0.4 1 446 48 48 ILE CB C 38.727 0.4 1 447 48 48 ILE CG2 C 17.661 0.4 1 448 48 48 ILE CD1 C 13.037 0.4 1 449 48 48 ILE N N 119.339 0.1 1 450 49 49 LYS H H 8.301 0.02 1 451 49 49 LYS HA H 4.606 0.02 1 452 49 49 LYS HB2 H 1.743 0.02 2 453 49 49 LYS HB3 H 1.802 0.02 2 454 49 49 LYS HG2 H 1.431 0.02 1 455 49 49 LYS HG3 H 1.431 0.02 1 456 49 49 LYS HD2 H 1.655 0.02 1 457 49 49 LYS HD3 H 1.655 0.02 1 458 49 49 LYS HE2 H 2.978 0.02 1 459 49 49 LYS HE3 H 2.978 0.02 1 460 49 49 LYS CA C 54.059 0.4 1 461 49 49 LYS CB C 32.359 0.4 1 462 49 49 LYS CG C 24.519 0.4 1 463 49 49 LYS CD C 28.966 0.4 1 464 49 49 LYS CE C 42.029 0.4 1 465 49 49 LYS N N 125.516 0.1 1 466 50 50 PRO HA H 4.481 0.02 1 467 50 50 PRO HB2 H 1.83 0.02 2 468 50 50 PRO HB3 H 2.236 0.02 2 469 50 50 PRO HG2 H 1.957 0.02 1 470 50 50 PRO HG3 H 1.957 0.02 1 471 50 50 PRO HD2 H 3.626 0.02 2 472 50 50 PRO HD3 H 3.778 0.02 2 473 50 50 PRO C C 176.977 0.4 1 474 50 50 PRO CA C 63.063 0.4 1 475 50 50 PRO CB C 32.33 0.4 1 476 50 50 PRO CG C 27.415 0.4 1 477 50 50 PRO CD C 50.629 0.4 1 478 51 51 VAL H H 8.39 0.02 1 479 51 51 VAL HA H 4.201 0.02 1 480 51 51 VAL HB H 2.147 0.02 1 481 51 51 VAL HG1 H 0.975 0.02 2 482 51 51 VAL HG2 H 0.975 0.02 2 483 51 51 VAL C C 177.088 0.4 1 484 51 51 VAL CA C 62.398 0.4 1 485 51 51 VAL CB C 32.468 0.4 1 486 51 51 VAL CG1 C 20.7 0.4 2 487 51 51 VAL CG2 C 21.648 0.4 2 488 51 51 VAL N N 120.447 0.1 1 489 52 52 THR H H 8.287 0.02 1 490 52 52 THR HA H 4.29 0.02 1 491 52 52 THR HB H 4.307 0.02 1 492 52 52 THR HG2 H 1.134 0.02 1 493 52 52 THR C C 174.767 0.4 1 494 52 52 THR CA C 62.42 0.4 1 495 52 52 THR CB C 69.177 0.4 1 496 52 52 THR CG2 C 21.71 0.4 1 497 52 52 THR N N 116.395 0.1 1 498 53 53 THR H H 7.699 0.02 1 499 53 53 THR HA H 4.275 0.02 1 500 53 53 THR HB H 4.144 0.02 1 501 53 53 THR HG2 H 1.059 0.02 1 502 53 53 THR C C 173.916 0.4 1 503 53 53 THR CA C 62.415 0.4 1 504 53 53 THR CB C 69.485 0.4 1 505 53 53 THR CG2 C 21.689 0.4 1 506 53 53 THR N N 114.3 0.1 1 507 54 54 ASP H H 8.292 0.02 1 508 54 54 ASP HA H 4.71 0.02 1 509 54 54 ASP HB2 H 2.532 0.02 2 510 54 54 ASP HB3 H 2.609 0.02 2 511 54 54 ASP C C 175.257 0.4 1 512 54 54 ASP CA C 54.681 0.4 1 513 54 54 ASP CB C 41.4 0.4 1 514 54 54 ASP N N 122.082 0.1 1 515 55 55 TYR H H 7.988 0.02 1 516 55 55 TYR HA H 5.334 0.02 1 517 55 55 TYR HB2 H 2.736 0.02 2 518 55 55 TYR HB3 H 2.906 0.02 2 519 55 55 TYR HD1 H 6.968 0.02 1 520 55 55 TYR HD2 H 6.968 0.02 1 521 55 55 TYR C C 175.296 0.4 1 522 55 55 TYR CA C 57.153 0.4 1 523 55 55 TYR CB C 42.74 0.4 1 524 55 55 TYR N N 119.177 0.1 1 525 56 56 PHE H H 8.962 0.02 1 526 56 56 PHE HA H 4.761 0.02 1 527 56 56 PHE HB2 H 3.167 0.02 1 528 56 56 PHE HB3 H 3.167 0.02 1 529 56 56 PHE HD1 H 7.047 0.02 1 530 56 56 PHE HD2 H 7.047 0.02 1 531 56 56 PHE C C 172.057 0.4 1 532 56 56 PHE CA C 56.5 0.4 1 533 56 56 PHE CB C 40.747 0.4 1 534 56 56 PHE N N 116.139 0.1 1 535 57 57 LEU H H 9.412 0.02 1 536 57 57 LEU HA H 5.055 0.02 1 537 57 57 LEU HB2 H 1.092 0.02 2 538 57 57 LEU HB3 H 1.767 0.02 2 539 57 57 LEU HD1 H 0.602 0.02 2 540 57 57 LEU HD2 H 0.739 0.02 2 541 57 57 LEU C C 174.653 0.4 1 542 57 57 LEU CA C 53.01 0.4 1 543 57 57 LEU CB C 44.541 0.4 1 544 57 57 LEU CD1 C 23.257 0.4 2 545 57 57 LEU CD2 C 26.589 0.4 2 546 57 57 LEU N N 119.384 0.1 1 547 58 58 MET H H 9.396 0.02 1 548 58 58 MET HA H 5.164 0.02 1 549 58 58 MET HB2 H 1.701 0.02 2 550 58 58 MET HB3 H 1.949 0.02 2 551 58 58 MET HG2 H 2.221 0.02 2 552 58 58 MET HG3 H 2.304 0.02 2 553 58 58 MET HE H 1.967 0.02 1 554 58 58 MET C C 174.726 0.4 1 555 58 58 MET CA C 53.551 0.4 1 556 58 58 MET CB C 38.066 0.4 1 557 58 58 MET CG C 32.071 0.4 1 558 58 58 MET CE C 18.218 0.4 1 559 58 58 MET N N 122.404 0.1 1 560 59 59 GLU H H 9.34 0.02 1 561 59 59 GLU HA H 5.023 0.02 1 562 59 59 GLU HB2 H 1.964 0.02 1 563 59 59 GLU HB3 H 1.964 0.02 1 564 59 59 GLU HG2 H 2.226 0.02 2 565 59 59 GLU HG3 H 2.348 0.02 2 566 59 59 GLU C C 175.159 0.4 1 567 59 59 GLU CA C 55.069 0.4 1 568 59 59 GLU N N 126.499 0.1 1 569 60 60 GLU H H 9.227 0.02 1 570 60 60 GLU HA H 5.495 0.02 1 571 60 60 GLU HB2 H 1.763 0.02 1 572 60 60 GLU HB3 H 1.763 0.02 1 573 60 60 GLU HG2 H 1.973 0.02 2 574 60 60 GLU HG3 H 2.119 0.02 2 575 60 60 GLU CA C 54.028 0.4 1 576 60 60 GLU CB C 34.406 0.4 1 577 60 60 GLU CG C 38.139 0.4 1 578 60 60 GLU N N 127.245 0.1 1 579 61 61 LYS HA H 4.266 0.02 1 580 61 61 LYS HB2 H 1.593 0.02 1 581 61 61 LYS HB3 H 1.709 0.02 1 582 61 61 LYS HG2 H 1.315 0.02 1 583 61 61 LYS HG3 H 1.315 0.02 1 584 61 61 LYS HD2 H 1.408 0.02 1 585 61 61 LYS HD3 H 1.408 0.02 1 586 61 61 LYS HE2 H 2.723 0.02 1 587 61 61 LYS HE3 H 2.723 0.02 1 588 61 61 LYS CA C 56.328 0.4 1 589 63 63 PHE C C 175.765 0.4 1 590 64 64 ILE H H 7.731 0.02 1 591 64 64 ILE HA H 4.149 0.02 1 592 64 64 ILE HB H 1.681 0.02 1 593 64 64 ILE HG12 H 0.989 0.02 2 594 64 64 ILE HG13 H 1.313 0.02 2 595 64 64 ILE HG2 H 0.782 0.02 1 596 64 64 ILE HD1 H 0.727 0.02 1 597 64 64 ILE C C 176.583 0.4 1 598 64 64 ILE CA C 61.058 0.4 1 599 64 64 ILE CB C 39.009 0.4 1 600 64 64 ILE CG1 C 27.369 0.4 1 601 64 64 ILE CG2 C 17.627 0.4 1 602 64 64 ILE CD1 C 13.223 0.4 1 603 64 64 ILE N N 120.18 0.1 1 604 65 65 SER H H 8.221 0.02 1 605 65 65 SER HA H 4.461 0.02 1 606 65 65 SER HB2 H 3.778 0.02 2 607 65 65 SER HB3 H 3.88 0.02 2 608 65 65 SER C C 174.801 0.4 1 609 65 65 SER CA C 57.507 0.4 1 610 65 65 SER CB C 64.175 0.4 1 611 65 65 SER N N 119.619 0.1 1 612 66 66 LYS H H 8.677 0.02 1 613 66 66 LYS HA H 4.27 0.02 1 614 66 66 LYS HB2 H 1.772 0.02 2 615 66 66 LYS HB3 H 1.867 0.02 2 616 66 66 LYS HG2 H 1.422 0.02 1 617 66 66 LYS HG3 H 1.422 0.02 1 618 66 66 LYS N N 124.554 0.1 1 619 67 67 GLU HB2 H 2.055 0.02 2 620 67 67 GLU HB3 H 2.233 0.02 2 621 67 67 GLU C C 176.705 0.4 1 622 68 68 LYS H H 8.293 0.02 1 623 68 68 LYS HA H 4.151 0.02 1 624 68 68 LYS HB2 H 1.777 0.02 1 625 68 68 LYS HB3 H 1.777 0.02 1 626 68 68 LYS HG2 H 1.365 0.02 1 627 68 68 LYS HG3 H 1.365 0.02 1 628 68 68 LYS HD2 H 1.627 0.02 1 629 68 68 LYS HD3 H 1.627 0.02 1 630 68 68 LYS HE2 H 2.932 0.02 1 631 68 68 LYS HE3 H 2.932 0.02 1 632 68 68 LYS C C 176.61 0.4 1 633 68 68 LYS CA C 57.065 0.4 1 634 68 68 LYS CG C 24.869 0.4 1 635 68 68 LYS CD C 28.993 0.4 1 636 68 68 LYS CE C 42.269 0.4 1 637 68 68 LYS N N 120.81 0.1 1 638 69 69 ASN H H 8.354 0.02 1 639 69 69 ASN HA H 4.601 0.02 1 640 69 69 ASN HB2 H 2.774 0.02 2 641 69 69 ASN HB3 H 2.82 0.02 2 642 69 69 ASN HD21 H 6.922 0.02 1 643 69 69 ASN HD22 H 7.597 0.02 1 644 69 69 ASN C C 175.184 0.4 1 645 69 69 ASN CA C 53.637 0.4 1 646 69 69 ASN CB C 38.617 0.4 1 647 69 69 ASN N N 117.987 0.1 1 648 69 69 ASN ND2 N 113.194 0.1 1 649 70 70 GLU H H 8.201 0.02 1 650 70 70 GLU HA H 4.273 0.02 1 651 70 70 GLU HB2 H 1.955 0.02 2 652 70 70 GLU HB3 H 2.042 0.02 2 653 70 70 GLU HG2 H 2.235 0.02 1 654 70 70 GLU HG3 H 2.235 0.02 1 655 70 70 GLU N N 120.041 0.1 1 656 71 71 CYS H H 8.333 0.02 1 657 71 71 CYS HA H 4.443 0.02 1 658 71 71 CYS HB2 H 2.843 0.02 1 659 71 71 CYS HB3 H 2.843 0.02 1 660 71 71 CYS C C 174.654 0.4 1 661 71 71 CYS CA C 58.829 0.4 1 662 71 71 CYS CB C 27.706 0.4 1 663 71 71 CYS N N 119.304 0.1 1 664 72 72 ARG H H 8.442 0.02 1 665 72 72 ARG HA H 4.312 0.02 1 666 72 72 ARG HB2 H 1.758 0.02 1 667 72 72 ARG HB3 H 1.758 0.02 1 668 72 72 ARG HG2 H 1.609 0.02 1 669 72 72 ARG HG3 H 1.609 0.02 1 670 72 72 ARG C C 176.177 0.4 1 671 72 72 ARG N N 124.047 0.1 1 672 73 73 LYS H H 8.291 0.02 1 673 73 73 LYS HA H 4.316 0.02 1 674 73 73 LYS HB2 H 1.607 0.02 2 675 73 73 LYS HB3 H 1.731 0.02 2 676 73 73 LYS HG2 H 1.33 0.02 1 677 73 73 LYS HG3 H 1.33 0.02 1 678 73 73 LYS N N 123.253 0.1 1 679 74 74 GLN HA H 4.512 0.02 1 680 74 74 GLN HB2 H 1.914 0.02 2 681 74 74 GLN HB3 H 2.071 0.02 2 682 74 74 GLN HG2 H 2.39 0.02 1 683 74 74 GLN HG3 H 2.39 0.02 1 684 74 74 GLN CA C 53.795 0.4 1 685 74 74 GLN CB C 28.687 0.4 1 686 74 74 GLN CG C 33.542 0.4 1 687 75 75 PRO HB2 H 2.042 0.02 2 688 75 75 PRO HG2 H 1.804 0.02 2 689 75 75 PRO HG3 H 1.895 0.02 2 690 75 75 PRO HD2 H 3.463 0.02 2 691 75 75 PRO HD3 H 3.575 0.02 2 692 75 75 PRO CG C 24.798 0.4 1 693 75 75 PRO CD C 50.19 0.4 1 694 77 77 GLN C C 174.814 0.4 1 695 78 78 ARG H H 8.827 0.02 1 696 78 78 ARG HA H 4.469 0.02 1 697 78 78 ARG HB2 H 1.571 0.02 2 698 78 78 ARG HB3 H 2.245 0.02 2 699 78 78 ARG HG2 H 1.321 0.02 2 700 78 78 ARG C C 174.089 0.4 1 701 78 78 ARG CA C 54.859 0.4 1 702 78 78 ARG CB C 35.838 0.4 1 703 78 78 ARG CG C 25.969 0.4 1 704 78 78 ARG N N 122.162 0.1 1 705 79 79 ALA H H 8.913 0.02 1 706 79 79 ALA HA H 4.558 0.02 1 707 79 79 ALA HB H 1.226 0.02 1 708 79 79 ALA C C 176.648 0.4 1 709 79 79 ALA CA C 53.072 0.4 1 710 79 79 ALA CB C 18.635 0.4 1 711 79 79 ALA N N 129.854 0.1 1 712 80 80 ILE H H 8.911 0.02 1 713 80 80 ILE HA H 3.957 0.02 1 714 80 80 ILE HB H 1.618 0.02 1 715 80 80 ILE HG12 H 0.882 0.02 2 716 80 80 ILE HG13 H 1.815 0.02 2 717 80 80 ILE HG2 H 0.842 0.02 1 718 80 80 ILE HD1 H 0.689 0.02 1 719 80 80 ILE C C 177.31 0.4 1 720 80 80 ILE CA C 61.581 0.4 1 721 80 80 ILE CB C 38.381 0.4 1 722 80 80 ILE CG1 C 28.52 0.4 1 723 80 80 ILE CG2 C 18.431 0.4 1 724 80 80 ILE CD1 C 14.68 0.4 1 725 80 80 ILE N N 125.994 0.1 1 726 81 81 GLY H H 9.641 0.02 1 727 81 81 GLY HA2 H 3.912 0.02 1 728 81 81 GLY HA3 H 4.331 0.02 1 729 81 81 GLY CA C 44.6 0.4 1 730 81 81 GLY N N 120.106 0.1 1 731 82 82 PRO HA H 4.26 0.02 1 732 82 82 PRO HB2 H 1.984 0.02 2 733 82 82 PRO HB3 H 2.481 0.02 2 734 82 82 PRO HG2 H 2.126 0.02 1 735 82 82 PRO HG3 H 2.126 0.02 1 736 82 82 PRO HD2 H 3.752 0.02 2 737 82 82 PRO HD3 H 3.806 0.02 2 738 82 82 PRO C C 177.949 0.4 1 739 82 82 PRO CA C 64.629 0.4 1 740 82 82 PRO CB C 33.123 0.4 1 741 82 82 PRO CG C 27.529 0.4 1 742 82 82 PRO CD C 50.046 0.4 1 743 83 83 GLU H H 8.437 0.02 1 744 83 83 GLU HA H 4.439 0.02 1 745 83 83 GLU HB2 H 1.802 0.02 2 746 83 83 GLU HB3 H 2.306 0.02 2 747 83 83 GLU HG2 H 2.162 0.02 2 748 83 83 GLU HG3 H 2.357 0.02 2 749 83 83 GLU C C 177.028 0.4 1 750 83 83 GLU CA C 54.853 0.4 1 751 83 83 GLU CB C 28.943 0.4 1 752 83 83 GLU CG C 35.333 0.4 1 753 83 83 GLU N N 111.646 0.1 1 754 84 84 GLU H H 7.604 0.02 1 755 84 84 GLU HA H 3.993 0.02 1 756 84 84 GLU HB2 H 1.941 0.02 1 757 84 84 GLU HB3 H 1.941 0.02 1 758 84 84 GLU HG2 H 2.155 0.02 2 759 84 84 GLU HG3 H 2.298 0.02 2 760 84 84 GLU C C 176.919 0.4 1 761 84 84 GLU CA C 58.395 0.4 1 762 84 84 GLU CB C 30.236 0.4 1 763 84 84 GLU CG C 38.593 0.4 1 764 84 84 GLU N N 119.487 0.1 1 765 85 85 GLU H H 8.964 0.02 1 766 85 85 GLU HA H 4.344 0.02 1 767 85 85 GLU HB2 H 1.93 0.02 2 768 85 85 GLU HB3 H 2.02 0.02 2 769 85 85 GLU HG2 H 2.19 0.02 2 770 85 85 GLU HG3 H 2.298 0.02 2 771 85 85 GLU C C 177.402 0.4 1 772 85 85 GLU CA C 56.05 0.4 1 773 85 85 GLU N N 122.152 0.1 1 774 86 86 ILE H H 7.815 0.02 1 775 86 86 ILE HA H 3.515 0.02 1 776 86 86 ILE HB H 1.821 0.02 1 777 86 86 ILE HG12 H 1.136 0.02 2 778 86 86 ILE HG13 H 1.396 0.02 2 779 86 86 ILE HG2 H 0.65 0.02 1 780 86 86 ILE HD1 H 0.562 0.02 1 781 86 86 ILE C C 177.918 0.4 1 782 86 86 ILE CA C 61.488 0.4 1 783 86 86 ILE CB C 35.114 0.4 1 784 86 86 ILE CG1 C 26.459 0.4 1 785 86 86 ILE CG2 C 17.897 0.4 1 786 86 86 ILE CD1 C 7.899 0.4 1 787 86 86 ILE N N 125.78 0.1 1 788 87 87 MET H H 9.886 0.02 1 789 87 87 MET HA H 4.263 0.02 1 790 87 87 MET HB2 H 1.831 0.02 1 791 87 87 MET HB3 H 1.831 0.02 1 792 87 87 MET HG2 H 2.092 0.02 2 793 87 87 MET HG3 H 2.267 0.02 2 794 87 87 MET HE H 1.407 0.02 1 795 87 87 MET C C 179.695 0.4 1 796 87 87 MET CB C 28.639 0.4 1 797 87 87 MET CG C 31.759 0.4 1 798 87 87 MET CE C 14.917 0.4 1 799 87 87 MET N N 116.753 0.1 1 800 88 88 GLN H H 7.135 0.02 1 801 88 88 GLN HA H 3.953 0.02 1 802 88 88 GLN HB2 H 2.144 0.02 2 803 88 88 GLN HB3 H 2.192 0.02 2 804 88 88 GLN HG2 H 2.296 0.02 2 805 88 88 GLN HG3 H 2.419 0.02 2 806 88 88 GLN C C 178.38 0.4 1 807 88 88 GLN CA C 58.446 0.4 1 808 88 88 GLN CB C 28.188 0.4 1 809 88 88 GLN CG C 33.823 0.4 1 810 88 88 GLN N N 119.059 0.1 1 811 89 89 ILE H H 7.183 0.02 1 812 89 89 ILE HA H 3.461 0.02 1 813 89 89 ILE HB H 1.866 0.02 1 814 89 89 ILE HG12 H 0.788 0.02 2 815 89 89 ILE HG13 H 1.701 0.02 2 816 89 89 ILE HG2 H 0.618 0.02 1 817 89 89 ILE HD1 H 0.789 0.02 1 818 89 89 ILE C C 178.72 0.4 1 819 89 89 ILE CA C 64.403 0.4 1 820 89 89 ILE CB C 37.943 0.4 1 821 89 89 ILE CG1 C 28.174 0.4 1 822 89 89 ILE CG2 C 16.487 0.4 1 823 89 89 ILE CD1 C 15.17 0.4 1 824 89 89 ILE N N 121.172 0.1 1 825 90 90 LEU H H 7.287 0.02 1 826 90 90 LEU HA H 2.273 0.02 1 827 90 90 LEU HB2 H 1.202 0.02 2 828 90 90 LEU HB3 H 1.323 0.02 2 829 90 90 LEU HG H 1.4 0.02 1 830 90 90 LEU HD1 H 0.535 0.02 2 831 90 90 LEU HD2 H 0.58 0.02 2 832 90 90 LEU C C 180.025 0.4 1 833 90 90 LEU CA C 57.823 0.4 1 834 90 90 LEU CB C 41.042 0.4 1 835 90 90 LEU CG C 28.759 0.4 1 836 90 90 LEU CD1 C 24.469 0.4 2 837 90 90 LEU CD2 C 24.436 0.4 2 838 90 90 LEU N N 119.6 0.1 1 839 91 91 SER H H 7.623 0.02 1 840 91 91 SER HA H 4.117 0.02 1 841 91 91 SER HB2 H 3.851 0.02 1 842 91 91 SER HB3 H 3.851 0.02 1 843 91 91 SER C C 174.28 0.4 1 844 91 91 SER CA C 60.302 0.4 1 845 91 91 SER CB C 63.038 0.4 1 846 91 91 SER N N 111.761 0.1 1 847 92 92 SER H H 7.271 0.02 1 848 92 92 SER HA H 4.36 0.02 1 849 92 92 SER HB2 H 3.902 0.02 2 850 92 92 SER HB3 H 3.995 0.02 2 851 92 92 SER C C 173.707 0.4 1 852 92 92 SER CA C 58.789 0.4 1 853 92 92 SER CB C 64.153 0.4 1 854 92 92 SER N N 116.635 0.1 1 855 93 93 TRP H H 6.962 0.02 1 856 93 93 TRP HA H 5.111 0.02 1 857 93 93 TRP HB2 H 3.099 0.02 2 858 93 93 TRP HB3 H 3.451 0.02 2 859 93 93 TRP HE1 H 11.08 0.02 1 860 93 93 TRP HE3 H 7.671 0.02 1 861 93 93 TRP CA C 54.212 0.4 1 862 93 93 TRP CB C 28.936 0.4 1 863 93 93 TRP N N 123.56 0.1 1 864 93 93 TRP NE1 N 130.03 0.1 1 865 94 94 PHE H H 8.313 0.02 1 866 94 94 PHE HA H 5.068 0.02 1 867 94 94 PHE HB2 H 2.964 0.02 2 868 94 94 PHE HB3 H 3.233 0.02 2 869 94 94 PHE HD1 H 7.324 0.02 1 870 94 94 PHE HD2 H 7.324 0.02 1 871 94 94 PHE CA C 55.141 0.4 1 872 94 94 PHE CB C 39.216 0.4 1 873 94 94 PHE N N 122.035 0.1 1 874 95 95 PRO HG2 H 2.075 0.02 1 875 95 95 PRO HG3 H 2.075 0.02 1 876 95 95 PRO HD2 H 3.729 0.02 2 877 95 95 PRO HD3 H 3.935 0.02 2 878 95 95 PRO CG C 27.576 0.4 1 879 95 95 PRO CD C 50.881 0.4 1 880 96 96 GLU C C 176.484 0.4 1 881 97 97 GLU H H 8.755 0.02 1 882 97 97 GLU HA H 4.307 0.02 1 883 97 97 GLU HB2 H 1.934 0.02 2 884 97 97 GLU HB3 H 2.023 0.02 2 885 97 97 GLU HG2 H 2.245 0.02 1 886 97 97 GLU HG3 H 2.245 0.02 1 887 97 97 GLU C C 177.13 0.4 1 888 97 97 GLU N N 123.198 0.1 1 889 98 98 GLY H H 8.09 0.02 1 890 98 98 GLY HA2 H 3.634 0.02 1 891 98 98 GLY HA3 H 4.196 0.02 1 892 98 98 GLY C C 173.181 0.4 1 893 98 98 GLY CA C 45.641 0.4 1 894 98 98 GLY N N 106.451 0.1 1 895 99 99 TYR H H 7.302 0.02 1 896 99 99 TYR HA H 5.073 0.02 1 897 99 99 TYR HB2 H 2.41 0.02 1 898 99 99 TYR HB3 H 2.41 0.02 1 899 99 99 TYR HD1 H 6.644 0.02 1 900 99 99 TYR HD2 H 6.644 0.02 1 901 99 99 TYR CA C 55.999 0.4 1 902 99 99 TYR CB C 40.173 0.4 1 903 99 99 TYR N N 116.962 0.1 1 904 100 100 MET HA H 4.432 0.02 1 905 100 100 MET HB2 H 1.461 0.02 2 906 100 100 MET HB3 H 1.682 0.02 2 907 100 100 MET HG2 H 2.322 0.02 1 908 100 100 MET HG3 H 2.322 0.02 1 909 100 100 MET HE H 1.927 0.02 1 910 100 100 MET CA C 53.56 0.4 1 911 100 100 MET CB C 34.322 0.4 1 912 100 100 MET CG C 31.935 0.4 1 913 100 100 MET CE C 16.941 0.4 1 914 102 102 ARG HA H 4.639 0.02 1 915 102 102 ARG HB2 H 1.514 0.02 2 916 102 102 ARG HB3 H 1.644 0.02 2 917 102 102 ARG HG2 H 1.136 0.02 2 918 102 102 ARG HG3 H 1.332 0.02 2 919 102 102 ARG C C 173.784 0.4 1 920 102 102 ARG CA C 55.326 0.4 1 921 102 102 ARG CB C 34.355 0.4 1 922 102 102 ARG CG C 26.573 0.4 1 923 103 103 ILE H H 9.169 0.02 1 924 103 103 ILE HA H 5.126 0.02 1 925 103 103 ILE HB H 2.211 0.02 1 926 103 103 ILE HG12 H 1.78 0.02 1 927 103 103 ILE HG2 H 0.87 0.02 1 928 103 103 ILE HD1 H 0.813 0.02 1 929 103 103 ILE C C 175.06 0.4 1 930 103 103 ILE CA C 59.775 0.4 1 931 103 103 ILE CB C 38.27 0.4 1 932 103 103 ILE CG1 C 27.958 0.4 1 933 103 103 ILE CG2 C 18.982 0.4 1 934 103 103 ILE CD1 C 11.984 0.4 1 935 103 103 ILE N N 121.679 0.1 1 936 104 104 VAL H H 9.338 0.02 1 937 104 104 VAL HA H 4.841 0.02 1 938 104 104 VAL HB H 1.756 0.02 1 939 104 104 VAL HG1 H 0.754 0.02 2 940 104 104 VAL HG2 H 0.816 0.02 2 941 104 104 VAL C C 174.333 0.4 1 942 104 104 VAL CA C 59.86 0.4 1 943 104 104 VAL CB C 36.115 0.4 1 944 104 104 VAL CG1 C 21.289 0.4 2 945 104 104 VAL CG2 C 21.214 0.4 2 946 104 104 VAL N N 126.417 0.1 1 947 105 105 LEU H H 8.671 0.02 1 948 105 105 LEU HA H 4.499 0.02 1 949 105 105 LEU HB2 H 0.859 0.02 2 950 105 105 LEU HB3 H 1.808 0.02 2 951 105 105 LEU HG H 1.414 0.02 1 952 105 105 LEU HD1 H 0.678 0.02 2 953 105 105 LEU HD2 H 0.645 0.02 2 954 105 105 LEU C C 174.719 0.4 1 955 105 105 LEU CA C 54.792 0.4 1 956 105 105 LEU CB C 43.156 0.4 1 957 105 105 LEU CD1 C 24.835 0.4 2 958 105 105 LEU CD2 C 27.019 0.4 2 959 105 105 LEU N N 127.671 0.1 1 960 106 106 LYS H H 8.889 0.02 1 961 106 106 LYS HA H 4.607 0.02 1 962 106 106 LYS HB2 H 0.336 0.02 2 963 106 106 LYS HB3 H 1.161 0.02 2 964 106 106 LYS HG2 H 1.074 0.02 1 965 106 106 LYS HG3 H 1.074 0.02 1 966 106 106 LYS HD2 H 1.59 0.02 1 967 106 106 LYS HD3 H 1.59 0.02 1 968 106 106 LYS HE2 H 2.737 0.02 1 969 106 106 LYS HE3 H 2.942 0.02 1 970 106 106 LYS C C 174.868 0.4 1 971 106 106 LYS CA C 53.123 0.4 1 972 106 106 LYS CB C 35.169 0.4 1 973 106 106 LYS CG C 24.371 0.4 1 974 106 106 LYS CD C 35.169 0.4 1 975 106 106 LYS CE C 42.103 0.4 1 976 106 106 LYS N N 128.476 0.1 1 977 107 107 THR H H 7.879 0.02 1 978 107 107 THR HA H 4.664 0.02 1 979 107 107 THR HB H 3.962 0.02 1 980 107 107 THR HG2 H 0.868 0.02 1 981 107 107 THR C C 174.763 0.4 1 982 107 107 THR CA C 60.061 0.4 1 983 107 107 THR CB C 70.413 0.4 1 984 107 107 THR CG2 C 21.472 0.4 1 985 107 107 THR N N 111.005 0.1 1 986 108 108 GLN H H 8.324 0.02 1 987 108 108 GLN HA H 4.403 0.02 1 988 108 108 GLN HB2 H 1.919 0.02 2 989 108 108 GLN HB3 H 2.101 0.02 2 990 108 108 GLN HG2 H 2.301 0.02 2 991 108 108 GLN HG3 H 2.339 0.02 2 992 108 108 GLN C C 175.685 0.4 1 993 108 108 GLN CA C 56.265 0.4 1 994 108 108 GLN CB C 29.912 0.4 1 995 108 108 GLN CG C 33.361 0.4 1 996 108 108 GLN N N 121.847 0.1 1 997 109 109 GLN H H 8.444 0.02 1 998 109 109 GLN HA H 4.344 0.02 1 999 109 109 GLN HB2 H 1.924 0.02 2 1000 109 109 GLN HB3 H 2.069 0.02 2 1001 109 109 GLN HG2 H 2.299 0.02 1 1002 109 109 GLN HG3 H 2.299 0.02 1 1003 109 109 GLN C C 174.987 0.4 1 1004 109 109 GLN CA C 55.771 0.4 1 1005 109 109 GLN CB C 29.964 0.4 1 1006 109 109 GLN CG C 33.667 0.4 1 1007 109 109 GLN N N 122.145 0.1 1 1008 110 110 GLU H H 8.089 0.02 1 1009 110 110 GLU HA H 4.058 0.02 1 1010 110 110 GLU HB2 H 1.675 0.02 2 1011 110 110 GLU HB3 H 1.854 0.02 2 1012 110 110 GLU HG2 H 2.166 0.02 1 1013 110 110 GLU HG3 H 2.166 0.02 1 1014 110 110 GLU CA C 58.172 0.4 1 1015 110 110 GLU CG C 36.769 0.4 1 1016 110 110 GLU N N 128.041 0.1 1 stop_ save_