data_6546 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Human Protein CGI-126(HSPC155): the Northeast Structural Genomics Consortium Target HR41 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Szyperski Thomas . . stop_ _BMRB_accession_number 6546 _BMRB_flat_file_name bmr6546.str _Entry_type new _Submission_date 2005-03-15 _Accession_date 2005-03-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1039 "13C chemical shifts" 615 "15N chemical shifts" 171 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; GFT NMR based resonance assignment for the 21 kDa human protein UFC1 ; _Citation_status published _Citation_type journal _PubMed_ID 16132835 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Aramini James . . 3 Atreya Hanudatta S. . 4 Eletski Alexander . . 5 Xiao Rong . . 6 Acton Thomas B. . 7 Ma LiChung . . 8 Montelione Gaetano T. . 9 Szyperski Thomas . . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 32 _Journal_issue 3 _Page_first 261 _Page_last 261 _Year 2005 save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "CGI-126 monomer" _Abbreviation_common "CGI-126 monomer" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "human protein CGI-126: NESGC target HR41" $human_protein_CGI-126 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all free" save_ ######################## # Monomeric polymers # ######################## save_human_protein_CGI-126 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "human protein CGI-126: NESGC target HR41" _Name_variant . _Abbreviation_common "human protein CGI-126: NESGC target HR41" _Mol_thiol_state "all free" ############################## # Polymer residue sequence # ############################## _Residue_count 175 _Mol_residue_sequence ; LEHHHHHHMADEATRRVVSE IPVLKTNAGPRDRELWVQRL KEEYQSLIRYVENNKNADND WFRLESNKEGTRWFGKCWYI HDLLKYEFDIEFDIPITYPT TAPEIAVPELDGKTAKMYRG GKICLTDHFKPLWARNVPKF GLAHLMALGLGPWLAVEIPD LIQKGVIQHKEKCNQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -8 LEU 2 -7 GLU 3 -6 HIS 4 -5 HIS 5 -4 HIS 6 -3 HIS 7 -2 HIS 8 -1 HIS 9 1 MET 10 2 ALA 11 3 ASP 12 4 GLU 13 5 ALA 14 6 THR 15 7 ARG 16 8 ARG 17 9 VAL 18 10 VAL 19 11 SER 20 12 GLU 21 13 ILE 22 14 PRO 23 15 VAL 24 16 LEU 25 17 LYS 26 18 THR 27 19 ASN 28 20 ALA 29 21 GLY 30 22 PRO 31 23 ARG 32 24 ASP 33 25 ARG 34 26 GLU 35 27 LEU 36 28 TRP 37 29 VAL 38 30 GLN 39 31 ARG 40 32 LEU 41 33 LYS 42 34 GLU 43 35 GLU 44 36 TYR 45 37 GLN 46 38 SER 47 39 LEU 48 40 ILE 49 41 ARG 50 42 TYR 51 43 VAL 52 44 GLU 53 45 ASN 54 46 ASN 55 47 LYS 56 48 ASN 57 49 ALA 58 50 ASP 59 51 ASN 60 52 ASP 61 53 TRP 62 54 PHE 63 55 ARG 64 56 LEU 65 57 GLU 66 58 SER 67 59 ASN 68 60 LYS 69 61 GLU 70 62 GLY 71 63 THR 72 64 ARG 73 65 TRP 74 66 PHE 75 67 GLY 76 68 LYS 77 69 CYS 78 70 TRP 79 71 TYR 80 72 ILE 81 73 HIS 82 74 ASP 83 75 LEU 84 76 LEU 85 77 LYS 86 78 TYR 87 79 GLU 88 80 PHE 89 81 ASP 90 82 ILE 91 83 GLU 92 84 PHE 93 85 ASP 94 86 ILE 95 87 PRO 96 88 ILE 97 89 THR 98 90 TYR 99 91 PRO 100 92 THR 101 93 THR 102 94 ALA 103 95 PRO 104 96 GLU 105 97 ILE 106 98 ALA 107 99 VAL 108 100 PRO 109 101 GLU 110 102 LEU 111 103 ASP 112 104 GLY 113 105 LYS 114 106 THR 115 107 ALA 116 108 LYS 117 109 MET 118 110 TYR 119 111 ARG 120 112 GLY 121 113 GLY 122 114 LYS 123 115 ILE 124 116 CYS 125 117 LEU 126 118 THR 127 119 ASP 128 120 HIS 129 121 PHE 130 122 LYS 131 123 PRO 132 124 LEU 133 125 TRP 134 126 ALA 135 127 ARG 136 128 ASN 137 129 VAL 138 130 PRO 139 131 LYS 140 132 PHE 141 133 GLY 142 134 LEU 143 135 ALA 144 136 HIS 145 137 LEU 146 138 MET 147 139 ALA 148 140 LEU 149 141 GLY 150 142 LEU 151 143 GLY 152 144 PRO 153 145 TRP 154 146 LEU 155 147 ALA 156 148 VAL 157 149 GLU 158 150 ILE 159 151 PRO 160 152 ASP 161 153 LEU 162 154 ILE 163 155 GLN 164 156 LYS 165 157 GLY 166 158 VAL 167 159 ILE 168 160 GLN 169 161 HIS 170 162 LYS 171 163 GLU 172 164 LYS 173 165 CYS 174 166 ASN 175 167 GLN stop_ _Sequence_homology_query_date 2008-11-28 _Sequence_homology_query_revised_last_date 2008-11-28 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 2IN1 "Crystal Structure Of The Human Ubiquitin Fold Conjugating Enzyme 1 (Ufc1), Northeast Structural Genomics Target Hr41" 94.86 175 98.80 98.80 2.64e-92 PDB 2K07 "Solution Nmr Structure Of Human E2-Like Ubiquitin-Fold Modifier Conjugating Enzyme 1 (Ufc1). Northeast Structural Genomics Consortium Target Hr41" 95.43 175 100.00 100.00 1.21e-94 PDB 2Z6O "Crystal Structure Of The Ufc1, Ufm1 Conjugating Enzyme 1" 95.43 172 100.00 100.00 7.88e-95 PDB 2Z6P "Crystal Structure Of The Ufc1, Ufm1 Conjugating Enzyme 1" 94.86 172 98.80 98.80 1.77e-92 PDB 3E2G "Crystal Structure Of The Human E2-Like Ubiquitin-Fold Modifier Conjugating Enzyme 1 (Ufc1). Northeast Structural Genomics Consortium Target Hr41" 94.86 175 98.80 98.80 2.64e-92 PDB 3EVX "Crystal Structure Of The Human E2-Like Ubiquitin-Fold Modifier Conjugating Enzyme 1 (Ufc1). Northeast Structural Genomics Consortium Target Hr41" 94.86 175 98.80 98.80 2.64e-92 DBJ BAD15374 "Ufm1-conjugating enzyme 1 [Homo sapiens]" 95.43 167 99.40 99.40 3.72e-94 DBJ BAD34943 "Ufm1-conjugating enzyme 1 [Rattus norvegicus]" 95.43 167 98.20 99.40 6.61e-94 DBJ BAF85465 "unnamed protein product [Homo sapiens]" 95.43 167 99.40 99.40 3.88e-94 EMBL CAH72141 "ubiquitin-fold modifier conjugating enzyme 1 [Homo sapiens]" 95.43 167 100.00 100.00 5.41e-95 GenBank AAD34121 "CGI-126 protein [Homo sapiens]" 95.43 167 100.00 100.00 5.41e-95 GenBank AAF29119 "HSPC155 [Homo sapiens]" 95.43 167 99.40 99.40 3.72e-94 GenBank AAH05187 "Ubiquitin-fold modifier conjugating enzyme 1 [Homo sapiens]" 95.43 167 99.40 99.40 7.62e-94 GenBank AAH87648 "Ubiquitin-fold modifier conjugating enzyme 1 [Rattus norvegicus]" 95.43 167 98.20 99.40 6.61e-94 GenBank AAI03143 "Ubiquitin-fold modifier conjugating enzyme 1 [Bos taurus]" 95.43 167 99.40 100.00 1.74e-94 REF NP_001003709 "ubiquitin-fold modifier conjugating enzyme 1 [Rattus norvegicus]" 95.43 167 98.20 99.40 6.61e-94 REF NP_001015663 "ubiquitin-fold modifier conjugating enzyme 1 [Bos taurus]" 95.43 167 99.40 100.00 1.74e-94 REF NP_057490 "ubiquitin-fold modifier conjugating enzyme 1 [Homo sapiens]" 95.43 167 100.00 100.00 5.41e-95 REF XP_001115550 "PREDICTED: similar to Ufm1-conjugating enzyme 1 (Ubiquitin-fold modifier-conjugating enzyme 1) [Macaca mulatta]" 73.14 236 98.44 99.22 1.23e-71 REF XP_001173153 "PREDICTED: hypothetical protein isoform 1 [Pan troglodytes]" 62.86 122 100.00 100.00 6.30e-59 SWISS-PROT Q5E953 "RecName: Full=Ufm1-conjugating enzyme 1; AltName: Full=Ubiquitin-fold modifier-conjugating enzyme 1" 95.43 167 99.40 100.00 1.74e-94 SWISS-PROT Q6BBI8 "RecName: Full=Ufm1-conjugating enzyme 1; AltName: Full=Ubiquitin-fold modifier-conjugating enzyme 1" 95.43 167 98.20 99.40 6.61e-94 SWISS-PROT Q9Y3C8 "RecName: Full=Ufm1-conjugating enzyme 1; AltName: Full=Ubiquitin-fold modifier-conjugating enzyme 1" 95.43 167 100.00 100.00 5.41e-95 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $human_protein_CGI-126 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 $human_protein_CGI-126 "enzymatic semisynthesis" "E. coli" ? ? ? ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $human_protein_CGI-126 1.0 mM "[U-13C; U-15N]" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 save_ save_750MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H15N_HSQC (4,3) GFT HNCACAB (4,3) GFT CABCAcoNHN (4,3) GFT HABCABcoNHN (4,3) GFT HCCH ; save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H15N HSQC ; _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 298 ? K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 "methyl protons" ppm 0.0 external direct ? ? ? 1.0 DSS C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label $1H15N_HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "human protein CGI-126: NESGC target HR41" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 11 ASP HA H 4.65 0.02 1 2 11 ASP HB2 H 2.76 0.02 1 3 11 ASP HB3 H 2.76 0.02 1 4 11 ASP CA C 54.1 0.5 1 5 11 ASP CB C 40.9 0.5 1 6 12 GLU H H 8.75 0.02 1 7 12 GLU HA H 4.11 0.02 1 8 12 GLU HB2 H 2.03 0.02 1 9 12 GLU HB3 H 2.03 0.02 1 10 12 GLU HG2 H 2.32 0.02 1 11 12 GLU HG3 H 2.32 0.02 1 12 12 GLU CA C 58.2 0.5 1 13 12 GLU CB C 29.4 0.5 1 14 12 GLU CG C 35.9 0.5 1 15 12 GLU N N 122.1 0.5 1 16 13 ALA H H 8.44 0.02 1 17 13 ALA HA H 4.21 0.02 1 18 13 ALA HB H 1.47 0.02 1 19 13 ALA CA C 54.2 0.5 1 20 13 ALA CB C 18.5 0.5 1 21 13 ALA N N 122.6 0.5 1 22 14 THR H H 7.95 0.02 1 23 14 THR HA H 4.07 0.02 1 24 14 THR HB H 4.20 0.02 1 25 14 THR HG2 H 1.24 0.02 1 26 14 THR CA C 64.2 0.5 1 27 14 THR CB C 68.6 0.5 1 28 14 THR CG2 C 22.0 0.5 1 29 14 THR N N 113.2 0.5 1 30 15 ARG H H 8.07 0.02 1 31 15 ARG HA H 4.10 0.02 1 32 15 ARG HB2 H 1.87 0.02 1 33 15 ARG HB3 H 1.87 0.02 1 34 15 ARG HG2 H 1.59 0.02 2 35 15 ARG HG3 H 1.72 0.02 2 36 15 ARG HD2 H 3.21 0.02 1 37 15 ARG HD3 H 3.21 0.02 1 38 15 ARG CA C 58.2 0.5 1 39 15 ARG CB C 30.1 0.5 1 40 15 ARG CG C 27.3 0.5 1 41 15 ARG CD C 43.1 0.5 1 42 15 ARG N N 121.6 0.5 1 43 16 ARG H H 8.18 0.02 1 44 16 ARG HA H 4.19 0.02 1 45 16 ARG HB2 H 1.90 0.02 1 46 16 ARG HB3 H 1.90 0.02 1 47 16 ARG HG2 H 1.60 0.02 1 48 16 ARG HG3 H 1.60 0.02 1 49 16 ARG HD2 H 3.21 0.02 1 50 16 ARG HD3 H 3.21 0.02 1 51 16 ARG CA C 57.8 0.5 1 52 16 ARG CB C 30.2 0.5 1 53 16 ARG CG C 27.3 0.5 1 54 16 ARG CD C 43.2 0.5 1 55 16 ARG N N 120.5 0.5 1 56 17 VAL H H 7.90 0.02 1 57 17 VAL HA H 3.95 0.02 1 58 17 VAL HB H 2.21 0.02 1 59 17 VAL HG1 H 1.01 0.02 2 60 17 VAL HG2 H 1.10 0.02 2 61 17 VAL CA C 64.5 0.5 1 62 17 VAL CB C 32.2 0.5 1 63 17 VAL CG1 C 21.1 0.5 1 64 17 VAL CG2 C 21.8 0.5 1 65 17 VAL N N 119.6 0.5 1 66 18 VAL H H 8.12 0.02 1 67 18 VAL HA H 3.81 0.02 1 68 18 VAL HB H 2.19 0.02 1 69 18 VAL HG1 H 0.94 0.02 2 70 18 VAL HG2 H 1.01 0.02 2 71 18 VAL CA C 64.2 0.5 1 72 18 VAL CB C 31.9 0.5 1 73 18 VAL CG1 C 21.7 0.5 1 74 18 VAL CG2 C 22.0 0.5 1 75 18 VAL N N 118.3 0.5 1 76 19 SER H H 8.07 0.02 1 77 19 SER HA H 4.33 0.02 1 78 19 SER HB2 H 3.98 0.02 1 79 19 SER HB3 H 3.98 0.02 1 80 19 SER CA C 60.1 0.5 1 81 19 SER CB C 63.2 0.5 1 82 19 SER N N 116.9 0.5 1 83 20 GLU H H 7.79 0.02 1 84 20 GLU HA H 4.35 0.02 1 85 20 GLU HB2 H 1.96 0.02 1 86 20 GLU HB3 H 2.19 0.02 1 87 20 GLU HG2 H 2.21 0.02 2 88 20 GLU HG3 H 2.40 0.02 2 89 20 GLU CA C 56.0 0.5 1 90 20 GLU CB C 30.1 0.5 1 91 20 GLU CG C 36.3 0.5 1 92 20 GLU N N 119.8 0.5 1 93 21 ILE H H 7.66 0.02 1 94 21 ILE HA H 4.14 0.02 1 95 21 ILE HB H 1.29 0.02 1 96 21 ILE HG12 H 0.36 0.02 2 97 21 ILE HG13 H 1.61 0.02 2 98 21 ILE HG2 H 0.18 0.02 1 99 21 ILE HD1 H -0.19 0.02 1 100 21 ILE CA C 59.2 0.5 1 101 21 ILE CB C 39.1 0.5 1 102 21 ILE CG1 C 27.5 0.5 1 103 21 ILE CG2 C 17.2 0.5 1 104 21 ILE CD1 C 13.1 0.5 1 105 21 ILE N N 122.5 0.5 1 106 22 PRO HA H 4.51 0.02 1 107 22 PRO HB2 H 1.93 0.02 1 108 22 PRO HB3 H 2.46 0.02 1 109 22 PRO HG2 H 2.10 0.02 1 110 22 PRO HG3 H 2.10 0.02 1 111 22 PRO HD2 H 3.72 0.02 2 112 22 PRO HD3 H 4.08 0.02 2 113 22 PRO CA C 63.3 0.5 1 114 22 PRO CB C 31.8 0.5 1 115 22 PRO CG C 27.7 0.5 1 116 22 PRO CD C 50.7 0.5 1 117 23 VAL H H 8.04 0.02 1 118 23 VAL HA H 4.44 0.02 1 119 23 VAL HB H 2.37 0.02 1 120 23 VAL HG1 H 0.96 0.02 2 121 23 VAL HG2 H 1.13 0.02 2 122 23 VAL CA C 61.6 0.5 1 123 23 VAL CB C 32.8 0.5 1 124 23 VAL CG1 C 18.2 0.5 1 125 23 VAL CG2 C 22.0 0.5 1 126 23 VAL N N 116.5 0.5 1 127 24 LEU H H 9.12 0.02 1 128 24 LEU HA H 4.56 0.02 1 129 24 LEU HB2 H 1.51 0.02 1 130 24 LEU HB3 H 1.88 0.02 1 131 24 LEU HG H 1.70 0.02 1 132 24 LEU HD1 H 1.00 0.02 2 133 24 LEU HD2 H 1.18 0.02 2 134 24 LEU CA C 56.0 0.5 1 135 24 LEU CB C 41.3 0.5 1 136 24 LEU CG C 31.1 0.5 1 137 24 LEU CD1 C 27.0 0.5 1 138 24 LEU CD2 C 25.5 0.5 1 139 24 LEU N N 126.3 0.5 1 140 25 LYS H H 8.31 0.02 1 141 25 LYS HA H 4.41 0.02 1 142 25 LYS HB2 H 1.76 0.02 1 143 25 LYS HB3 H 1.76 0.02 1 144 25 LYS HG2 H 1.29 0.02 1 145 25 LYS HG3 H 1.29 0.02 1 146 25 LYS HD2 H 1.60 0.02 1 147 25 LYS HD3 H 1.60 0.02 1 148 25 LYS HE2 H 2.92 0.02 1 149 25 LYS HE3 H 2.92 0.02 1 150 25 LYS CA C 57.0 0.5 1 151 25 LYS CB C 35.9 0.5 1 152 25 LYS CG C 24.6 0.5 1 153 25 LYS CD C 29.2 0.5 1 154 25 LYS CE C 41.8 0.5 1 155 25 LYS N N 116.8 0.5 1 156 26 THR H H 10.39 0.02 1 157 26 THR HA H 3.89 0.02 1 158 26 THR HB H 3.96 0.02 1 159 26 THR HG2 H 1.25 0.02 1 160 26 THR CA C 65.4 0.5 1 161 26 THR CB C 68.1 0.5 1 162 26 THR CG2 C 22.0 0.5 1 163 26 THR N N 121.3 0.5 1 164 27 ASN H H 9.34 0.02 1 165 27 ASN HA H 4.60 0.02 1 166 27 ASN HB2 H 2.32 0.02 1 167 27 ASN HB3 H 3.25 0.02 1 168 27 ASN HD21 H 6.50 0.02 2 169 27 ASN HD22 H 7.45 0.02 2 170 27 ASN CA C 51.1 0.5 1 171 27 ASN CB C 36.8 0.5 1 172 27 ASN N N 128.7 0.5 1 173 27 ASN ND2 N 107.7 0.5 1 174 28 ALA H H 7.02 0.02 1 175 28 ALA HA H 4.74 0.02 1 176 28 ALA HB H 1.47 0.02 1 177 28 ALA CA C 51.9 0.5 1 178 28 ALA CB C 24.4 0.5 1 179 28 ALA N N 123.5 0.5 1 180 29 GLY H H 8.82 0.02 1 181 29 GLY HA2 H 3.95 0.02 2 182 29 GLY HA3 H 4.82 0.02 2 183 29 GLY CA C 44.9 0.5 1 184 29 GLY N N 107.0 0.5 1 185 30 PRO HA H 2.52 0.02 1 186 30 PRO HB2 H 1.05 0.02 1 187 30 PRO HB3 H 1.42 0.02 1 188 30 PRO HG2 H 1.05 0.02 2 189 30 PRO HG3 H 1.44 0.02 2 190 30 PRO HD2 H 2.45 0.02 2 191 30 PRO HD3 H 3.47 0.02 2 192 30 PRO CA C 63.2 0.5 1 193 30 PRO CB C 31.7 0.5 1 194 30 PRO CG C 27.2 0.5 1 195 30 PRO CD C 48.9 0.5 1 196 31 ARG H H 8.50 0.02 1 197 31 ARG HA H 4.34 0.02 1 198 31 ARG HB2 H 1.82 0.02 2 199 31 ARG HB3 H 2.02 0.02 2 200 31 ARG HG2 H 1.58 0.02 2 201 31 ARG HG3 H 1.65 0.02 2 202 31 ARG HD2 H 3.17 0.02 1 203 31 ARG HD3 H 3.17 0.02 1 204 31 ARG CA C 56.1 0.5 1 205 31 ARG CB C 29.5 0.5 1 206 31 ARG CG C 27.1 0.5 1 207 31 ARG CD C 43.1 0.5 1 208 31 ARG N N 116.8 0.5 1 209 32 ASP H H 8.17 0.02 1 210 32 ASP HA H 4.90 0.02 1 211 32 ASP HB2 H 3.17 0.02 2 212 32 ASP HB3 H 3.09 0.02 2 213 32 ASP CA C 55.0 0.5 1 214 32 ASP CB C 40.8 0.5 1 215 32 ASP N N 119.3 0.5 1 216 33 ARG H H 8.58 0.02 1 217 33 ARG HA H 3.99 0.02 1 218 33 ARG HB2 H 2.00 0.02 1 219 33 ARG HB3 H 2.12 0.02 1 220 33 ARG HG2 H 1.72 0.02 2 221 33 ARG HG3 H 1.85 0.02 2 222 33 ARG HD2 H 3.34 0.02 1 223 33 ARG HD3 H 3.34 0.02 1 224 33 ARG CA C 58.8 0.5 1 225 33 ARG CB C 28.7 0.5 1 226 33 ARG CG C 27.3 0.5 1 227 33 ARG CD C 43.1 0.5 1 228 33 ARG N N 121.0 0.5 1 229 34 GLU H H 9.25 0.02 1 230 34 GLU HA H 4.24 0.02 1 231 34 GLU HB2 H 2.16 0.02 1 232 34 GLU HB3 H 2.16 0.02 1 233 34 GLU HG2 H 2.42 0.02 1 234 34 GLU HG3 H 2.42 0.02 1 235 34 GLU CA C 59.6 0.5 1 236 34 GLU CB C 28.8 0.5 1 237 34 GLU CG C 36.3 0.5 1 238 34 GLU N N 121.5 0.5 1 239 35 LEU H H 8.01 0.02 1 240 35 LEU HA H 4.34 0.02 1 241 35 LEU HB2 H 1.46 0.02 1 242 35 LEU HB3 H 1.81 0.02 1 243 35 LEU HG H 1.77 0.02 1 244 35 LEU HD1 H 0.91 0.02 2 245 35 LEU HD2 H 1.01 0.02 2 246 35 LEU CA C 56.6 0.5 1 247 35 LEU CB C 42.7 0.5 1 248 35 LEU CG C 27.0 0.5 1 249 35 LEU CD1 C 22.8 0.5 1 250 35 LEU CD2 C 25.2 0.5 1 251 35 LEU N N 119.1 0.5 1 252 36 TRP H H 8.01 0.02 1 253 36 TRP HA H 4.72 0.02 1 254 36 TRP HB2 H 3.29 0.02 1 255 36 TRP HB3 H 3.79 0.02 1 256 36 TRP HD1 H 7.34 0.02 1 257 36 TRP HE1 H 9.86 0.02 1 258 36 TRP HE3 H 7.31 0.02 1 259 36 TRP HZ2 H 7.92 0.02 1 260 36 TRP HZ3 H 7.51 0.02 1 261 36 TRP HH2 H 7.05 0.02 1 262 36 TRP CA C 58.7 0.5 1 263 36 TRP CB C 29.5 0.5 1 264 36 TRP CD1 C 127.0 0.5 1 265 36 TRP CE3 C 122.1 0.5 1 266 36 TRP CZ2 C 114.2 0.5 1 267 36 TRP CZ3 C 120.3 0.5 1 268 36 TRP CH2 C 122.2 0.5 1 269 36 TRP N N 121.6 0.5 1 270 36 TRP NE1 N 125.7 0.5 1 271 37 VAL H H 7.50 0.02 1 272 37 VAL HA H 3.36 0.02 1 273 37 VAL HB H 2.20 0.02 1 274 37 VAL HG1 H 0.99 0.02 2 275 37 VAL HG2 H 1.13 0.02 2 276 37 VAL CA C 66.4 0.5 1 277 37 VAL CB C 31.3 0.5 1 278 37 VAL CG1 C 21.0 0.5 1 279 37 VAL CG2 C 22.1 0.5 1 280 37 VAL N N 116.1 0.5 1 281 38 GLN H H 7.16 0.02 1 282 38 GLN HA H 4.09 0.02 1 283 38 GLN HB2 H 2.23 0.02 1 284 38 GLN HB3 H 2.23 0.02 1 285 38 GLN HG2 H 2.45 0.02 1 286 38 GLN HG3 H 2.45 0.02 1 287 38 GLN HE21 H 6.95 0.02 2 288 38 GLN HE22 H 8.08 0.02 2 289 38 GLN CA C 58.3 0.5 1 290 38 GLN CB C 28.0 0.5 1 291 38 GLN CG C 33.3 0.5 1 292 38 GLN N N 118.6 0.5 1 293 38 GLN NE2 N 113.9 0.5 1 294 39 ARG H H 8.20 0.02 1 295 39 ARG HA H 4.12 0.02 1 296 39 ARG HB2 H 1.78 0.02 2 297 39 ARG HB3 H 2.31 0.02 2 298 39 ARG HG2 H 1.47 0.02 1 299 39 ARG HG3 H 1.47 0.02 1 300 39 ARG HD2 H 2.71 0.02 1 301 39 ARG HD3 H 2.71 0.02 1 302 39 ARG CA C 58.1 0.5 1 303 39 ARG CB C 29.8 0.5 1 304 39 ARG CG C 26.9 0.5 1 305 39 ARG N N 121.0 0.5 1 306 40 LEU H H 8.86 0.02 1 307 40 LEU HA H 3.56 0.02 1 308 40 LEU HB2 H 0.97 0.02 2 309 40 LEU HB3 H 1.42 0.02 2 310 40 LEU HG H 0.96 0.02 1 311 40 LEU HD1 H 0.84 0.02 2 312 40 LEU HD2 H 0.86 0.02 2 313 40 LEU CA C 57.5 0.5 1 314 40 LEU CB C 41.3 0.5 1 315 40 LEU CG C 26.0 0.5 1 316 40 LEU CD1 C 24.3 0.5 1 317 40 LEU CD2 C 24.3 0.5 1 318 40 LEU N N 120.3 0.5 1 319 41 LYS H H 7.57 0.02 1 320 41 LYS HA H 4.16 0.02 1 321 41 LYS HB2 H 2.06 0.02 1 322 41 LYS HB3 H 2.06 0.02 1 323 41 LYS HG2 H 1.45 0.02 2 324 41 LYS HG3 H 1.73 0.02 2 325 41 LYS HD2 H 1.74 0.02 1 326 41 LYS HD3 H 1.74 0.02 1 327 41 LYS HE2 H 2.96 0.02 1 328 41 LYS HE3 H 2.96 0.02 1 329 41 LYS CA C 60.1 0.5 1 330 41 LYS CB C 32.0 0.5 1 331 41 LYS CG C 25.0 0.5 1 332 41 LYS CD C 29.5 0.5 1 333 41 LYS CE C 42.2 0.5 1 334 41 LYS N N 118.4 0.5 1 335 42 GLU H H 7.68 0.02 1 336 42 GLU HA H 4.12 0.02 1 337 42 GLU HB2 H 2.27 0.02 1 338 42 GLU HB3 H 2.71 0.02 1 339 42 GLU HG2 H 2.40 0.02 2 340 42 GLU HG3 H 2.69 0.02 2 341 42 GLU CA C 59.1 0.5 1 342 42 GLU CB C 29.2 0.5 1 343 42 GLU CG C 35.5 0.5 1 344 42 GLU N N 119.4 0.5 1 345 43 GLU H H 8.98 0.02 1 346 43 GLU HA H 4.33 0.02 1 347 43 GLU HB2 H 2.22 0.02 1 348 43 GLU HB3 H 2.34 0.02 1 349 43 GLU HG2 H 2.14 0.02 2 350 43 GLU HG3 H 2.75 0.02 2 351 43 GLU CA C 58.5 0.5 1 352 43 GLU CB C 28.4 0.5 1 353 43 GLU CG C 34.7 0.5 1 354 43 GLU N N 120.6 0.5 1 355 44 TYR H H 8.83 0.02 1 356 44 TYR HA H 4.50 0.02 1 357 44 TYR HB2 H 3.17 0.02 1 358 44 TYR HB3 H 3.25 0.02 1 359 44 TYR HD1 H 7.33 0.02 1 360 44 TYR HD2 H 7.33 0.02 1 361 44 TYR HE1 H 6.81 0.02 1 362 44 TYR HE2 H 6.81 0.02 1 363 44 TYR CA C 62.3 0.5 1 364 44 TYR CB C 37.9 0.5 1 365 44 TYR CD1 C 131.7 0.5 1 366 44 TYR CD2 C 131.7 0.5 1 367 44 TYR CE1 C 117.8 0.5 1 368 44 TYR CE2 C 117.8 0.5 1 369 44 TYR N N 118.4 0.5 1 370 45 GLN H H 8.21 0.02 1 371 45 GLN HA H 4.15 0.02 1 372 45 GLN HB2 H 2.23 0.02 2 373 45 GLN HB3 H 2.34 0.02 2 374 45 GLN HG2 H 2.54 0.02 2 375 45 GLN HG3 H 2.64 0.02 2 376 45 GLN HE21 H 7.61 0.02 2 377 45 GLN HE22 H 6.94 0.02 2 378 45 GLN CA C 59.3 0.5 1 379 45 GLN CB C 28.3 0.5 1 380 45 GLN CG C 34.2 0.5 1 381 45 GLN N N 117.4 0.5 1 382 45 GLN NE2 N 111.4 0.5 1 383 46 SER H H 8.30 0.02 1 384 46 SER HA H 4.12 0.02 1 385 46 SER HB2 H 3.98 0.02 1 386 46 SER HB3 H 3.98 0.02 1 387 46 SER HG H 5.22 0.02 1 388 46 SER CA C 62.8 0.5 1 389 46 SER CB C 62.7 0.5 1 390 46 SER N N 114.9 0.5 1 391 47 LEU H H 8.42 0.02 1 392 47 LEU HA H 4.23 0.02 1 393 47 LEU HB2 H 1.79 0.02 1 394 47 LEU HB3 H 2.21 0.02 1 395 47 LEU HG H 1.91 0.02 1 396 47 LEU HD1 H 0.93 0.02 1 397 47 LEU HD2 H 0.98 0.02 1 398 47 LEU CA C 58.8 0.5 1 399 47 LEU CB C 42.7 0.5 1 400 47 LEU CG C 27.4 0.5 1 401 47 LEU CD1 C 25.4 0.5 1 402 47 LEU CD2 C 23.9 0.5 1 403 47 LEU N N 120.8 0.5 1 404 48 ILE H H 8.86 0.02 1 405 48 ILE HA H 3.79 0.02 1 406 48 ILE HB H 1.98 0.02 1 407 48 ILE HG12 H 1.26 0.02 2 408 48 ILE HG13 H 1.86 0.02 2 409 48 ILE HG2 H 0.97 0.02 1 410 48 ILE HD1 H 0.92 0.02 1 411 48 ILE CA C 65.0 0.5 1 412 48 ILE CB C 37.8 0.5 1 413 48 ILE CG1 C 29.8 0.5 1 414 48 ILE CG2 C 17.0 0.5 1 415 48 ILE CD1 C 13.2 0.5 1 416 48 ILE N N 118.5 0.5 1 417 49 ARG H H 7.64 0.02 1 418 49 ARG HA H 4.23 0.02 1 419 49 ARG HB2 H 1.95 0.02 2 420 49 ARG HB3 H 2.07 0.02 2 421 49 ARG HG2 H 1.74 0.02 2 422 49 ARG HG3 H 1.93 0.02 2 423 49 ARG HD2 H 3.37 0.02 2 424 49 ARG HD3 H 3.42 0.02 2 425 49 ARG CA C 57.4 0.5 1 426 49 ARG CB C 29.4 0.5 1 427 49 ARG CG C 26.1 0.5 1 428 49 ARG CD C 42.2 0.5 1 429 49 ARG N N 119.0 0.5 1 430 50 TYR H H 8.25 0.02 1 431 50 TYR HA H 4.78 0.02 1 432 50 TYR HB2 H 3.32 0.02 1 433 50 TYR HB3 H 3.32 0.02 1 434 50 TYR HD1 H 7.26 0.02 1 435 50 TYR HD2 H 7.26 0.02 1 436 50 TYR HE1 H 6.97 0.02 1 437 50 TYR HE2 H 6.97 0.02 1 438 50 TYR CA C 58.8 0.5 1 439 50 TYR CB C 38.5 0.5 1 440 50 TYR CD1 C 131.7 0.5 1 441 50 TYR CD2 C 131.7 0.5 1 442 50 TYR CE1 C 118.8 0.5 1 443 50 TYR CE2 C 118.8 0.5 1 444 50 TYR N N 119.9 0.5 1 445 51 VAL H H 8.77 0.02 1 446 51 VAL HA H 3.25 0.02 1 447 51 VAL HB H 2.10 0.02 1 448 51 VAL HG1 H 0.78 0.02 2 449 51 VAL HG2 H 0.80 0.02 2 450 51 VAL CA C 67.2 0.5 1 451 51 VAL CB C 31.5 0.5 1 452 51 VAL CG1 C 23.6 0.5 1 453 51 VAL CG2 C 21.0 0.5 1 454 51 VAL N N 118.9 0.5 1 455 52 GLU H H 8.37 0.02 1 456 52 GLU HA H 3.88 0.02 1 457 52 GLU HB2 H 2.10 0.02 2 458 52 GLU HB3 H 2.21 0.02 2 459 52 GLU HG2 H 2.31 0.02 2 460 52 GLU HG3 H 2.42 0.02 2 461 52 GLU CA C 59.7 0.5 1 462 52 GLU CB C 29.2 0.5 1 463 52 GLU CG C 36.4 0.5 1 464 52 GLU N N 119.7 0.5 1 465 53 ASN H H 8.47 0.02 1 466 53 ASN HA H 4.48 0.02 1 467 53 ASN HB2 H 3.00 0.02 2 468 53 ASN HB3 H 3.26 0.02 2 469 53 ASN HD21 H 7.98 0.02 2 470 53 ASN HD22 H 6.74 0.02 2 471 53 ASN CA C 55.6 0.5 1 472 53 ASN CB C 37.4 0.5 1 473 53 ASN N N 119.5 0.5 1 474 53 ASN ND2 N 110.8 0.5 1 475 54 ASN H H 8.75 0.02 1 476 54 ASN HA H 4.38 0.02 1 477 54 ASN HB2 H 3.06 0.02 1 478 54 ASN HB3 H 3.06 0.02 1 479 54 ASN HD21 H 4.55 0.02 2 480 54 ASN HD22 H 7.24 0.02 2 481 54 ASN CA C 55.3 0.5 1 482 54 ASN CB C 36.9 0.5 1 483 54 ASN N N 122.2 0.5 1 484 54 ASN ND2 N 104.6 0.5 1 485 55 LYS H H 8.89 0.02 1 486 55 LYS HA H 3.93 0.02 1 487 55 LYS HB2 H 1.91 0.02 1 488 55 LYS HB3 H 1.91 0.02 1 489 55 LYS HG2 H 1.31 0.02 2 490 55 LYS HG3 H 1.59 0.02 2 491 55 LYS HD2 H 1.60 0.02 1 492 55 LYS HD3 H 1.60 0.02 1 493 55 LYS HE2 H 2.84 0.02 1 494 55 LYS HE3 H 2.84 0.02 1 495 55 LYS CA C 60.5 0.5 1 496 55 LYS CB C 32.2 0.5 1 497 55 LYS CG C 25.6 0.5 1 498 55 LYS CD C 29.7 0.5 1 499 55 LYS CE C 41.8 0.5 1 500 55 LYS N N 122.1 0.5 1 501 56 ASN H H 8.20 0.02 1 502 56 ASN HA H 4.54 0.02 1 503 56 ASN HB2 H 2.93 0.02 1 504 56 ASN HB3 H 2.93 0.02 1 505 56 ASN HD21 H 7.04 0.02 2 506 56 ASN HD22 H 7.75 0.02 2 507 56 ASN CA C 55.3 0.5 1 508 56 ASN CB C 38.1 0.5 1 509 56 ASN N N 118.9 0.5 1 510 56 ASN ND2 N 112.3 0.5 1 511 57 ALA H H 7.52 0.02 1 512 57 ALA HA H 4.51 0.02 1 513 57 ALA HB H 1.50 0.02 1 514 57 ALA CA C 51.2 0.5 1 515 57 ALA CB C 19.0 0.5 1 516 57 ALA N N 121.1 0.5 1 517 58 ASP H H 7.96 0.02 1 518 58 ASP HA H 4.38 0.02 1 519 58 ASP HB2 H 2.55 0.02 1 520 58 ASP HB3 H 3.11 0.02 1 521 58 ASP CA C 55.3 0.5 1 522 58 ASP CB C 39.1 0.5 1 523 58 ASP N N 116.9 0.5 1 524 59 ASN H H 8.55 0.02 1 525 59 ASN HA H 5.05 0.02 1 526 59 ASN HB2 H 2.37 0.02 2 527 59 ASN HB3 H 2.76 0.02 2 528 59 ASN HD21 H 6.69 0.02 2 529 59 ASN HD22 H 7.70 0.02 2 530 59 ASN CA C 51.8 0.5 1 531 59 ASN CB C 39.9 0.5 1 532 59 ASN N N 116.4 0.5 1 533 59 ASN ND2 N 110.7 0.5 1 534 60 ASP H H 8.49 0.02 1 535 60 ASP HA H 4.40 0.02 1 536 60 ASP HB2 H 2.19 0.02 1 537 60 ASP HB3 H 2.96 0.02 1 538 60 ASP CA C 54.1 0.5 1 539 60 ASP CB C 40.5 0.5 1 540 60 ASP N N 120.0 0.5 1 541 61 TRP H H 7.49 0.02 1 542 61 TRP HA H 4.27 0.02 1 543 61 TRP HB2 H 2.65 0.02 1 544 61 TRP HB3 H 4.08 0.02 1 545 61 TRP HD1 H 7.87 0.02 1 546 61 TRP HE1 H 9.85 0.02 1 547 61 TRP HE3 H 7.90 0.02 1 548 61 TRP HZ2 H 7.45 0.02 1 549 61 TRP HZ3 H 6.87 0.02 1 550 61 TRP HH2 H 7.04 0.02 1 551 61 TRP CA C 56.9 0.5 1 552 61 TRP CB C 29.6 0.5 1 553 61 TRP CD1 C 128.3 0.5 1 554 61 TRP CE3 C 122.4 0.5 1 555 61 TRP CZ2 C 113.7 0.5 1 556 61 TRP CZ3 C 120.2 0.5 1 557 61 TRP CH2 C 123.3 0.5 1 558 61 TRP N N 121.9 0.5 1 559 61 TRP NE1 N 127.8 0.5 1 560 62 PHE H H 6.81 0.02 1 561 62 PHE HA H 4.91 0.02 1 562 62 PHE HB2 H 2.10 0.02 2 563 62 PHE HB3 H 2.50 0.02 2 564 62 PHE HD1 H 5.47 0.02 1 565 62 PHE HD2 H 5.47 0.02 1 566 62 PHE HE1 H 5.55 0.02 1 567 62 PHE HE2 H 5.55 0.02 1 568 62 PHE HZ H 5.65 0.02 1 569 62 PHE CA C 57.0 0.5 1 570 62 PHE CB C 40.9 0.5 1 571 62 PHE CD1 C 132.0 0.5 1 572 62 PHE CD2 C 132.0 0.5 1 573 62 PHE CE1 C 133.7 0.5 1 574 62 PHE CE2 C 133.7 0.5 1 575 62 PHE CZ C 131.9 0.5 1 576 62 PHE N N 115.3 0.5 1 577 63 ARG H H 8.75 0.02 1 578 63 ARG HA H 4.37 0.02 1 579 63 ARG HB2 H 1.82 0.02 1 580 63 ARG HB3 H 1.82 0.02 1 581 63 ARG HG2 H 1.60 0.02 2 582 63 ARG HG3 H 1.74 0.02 2 583 63 ARG HD2 H 3.25 0.02 1 584 63 ARG HD3 H 3.25 0.02 1 585 63 ARG HE H 7.37 0.02 1 586 63 ARG CA C 54.8 0.5 1 587 63 ARG CB C 33.8 0.5 1 588 63 ARG CG C 26.9 0.5 1 589 63 ARG CD C 42.6 0.5 1 590 63 ARG N N 118.8 0.5 1 591 64 LEU H H 8.70 0.02 1 592 64 LEU HA H 5.07 0.02 1 593 64 LEU HB2 H 1.83 0.02 2 594 64 LEU HB3 H 1.86 0.02 2 595 64 LEU HG H 1.83 0.02 1 596 64 LEU HD1 H 0.91 0.02 1 597 64 LEU HD2 H 0.91 0.02 1 598 64 LEU CA C 54.3 0.5 1 599 64 LEU CB C 48.2 0.5 1 600 64 LEU CG C 27.3 0.5 1 601 64 LEU CD1 C 24.3 0.5 1 602 64 LEU CD2 C 24.2 0.5 1 603 64 LEU N N 123.1 0.5 1 604 65 GLU H H 8.90 0.02 1 605 65 GLU HA H 4.51 0.02 1 606 65 GLU HB2 H 1.55 0.02 1 607 65 GLU HB3 H 1.81 0.02 1 608 65 GLU HG2 H 1.89 0.02 2 609 65 GLU HG3 H 2.03 0.02 2 610 65 GLU CA C 54.6 0.5 1 611 65 GLU CB C 34.1 0.5 1 612 65 GLU CG C 36.3 0.5 1 613 65 GLU N N 122.0 0.5 1 614 66 SER H H 7.80 0.02 1 615 66 SER HA H 4.75 0.02 1 616 66 SER HB2 H 0.91 0.02 1 617 66 SER HB3 H 2.44 0.02 1 618 66 SER CA C 55.8 0.5 1 619 66 SER CB C 66.8 0.5 1 620 66 SER N N 111.7 0.5 1 621 67 ASN H H 8.15 0.02 1 622 67 ASN HA H 4.76 0.02 1 623 67 ASN HB2 H 3.07 0.02 1 624 67 ASN HB3 H 3.59 0.02 1 625 67 ASN HD21 H 7.79 0.02 2 626 67 ASN HD22 H 6.71 0.02 2 627 67 ASN CA C 51.6 0.5 1 628 67 ASN CB C 37.3 0.5 1 629 67 ASN N N 116.8 0.5 1 630 67 ASN ND2 N 110.7 0.5 1 631 68 LYS H H 8.83 0.02 1 632 68 LYS HA H 3.96 0.02 1 633 68 LYS HB2 H 1.81 0.02 2 634 68 LYS HB3 H 1.89 0.02 2 635 68 LYS HG2 H 1.46 0.02 1 636 68 LYS HG3 H 1.46 0.02 1 637 68 LYS HD2 H 1.69 0.02 1 638 68 LYS HD3 H 1.69 0.02 1 639 68 LYS HE2 H 3.00 0.02 1 640 68 LYS HE3 H 3.00 0.02 1 641 68 LYS CA C 59.8 0.5 1 642 68 LYS CB C 31.8 0.5 1 643 68 LYS CG C 24.4 0.5 1 644 68 LYS CD C 28.9 0.5 1 645 68 LYS CE C 41.8 0.5 1 646 68 LYS N N 123.1 0.5 1 647 69 GLU H H 8.77 0.02 1 648 69 GLU HA H 4.19 0.02 1 649 69 GLU HB2 H 2.10 0.02 2 650 69 GLU HB3 H 2.23 0.02 2 651 69 GLU HG2 H 2.34 0.02 2 652 69 GLU HG3 H 2.54 0.02 2 653 69 GLU CA C 58.0 0.5 1 654 69 GLU CB C 29.6 0.5 1 655 69 GLU CG C 37.3 0.5 1 656 69 GLU N N 115.4 0.5 1 657 70 GLY H H 7.82 0.02 1 658 70 GLY HA2 H 4.53 0.02 2 659 70 GLY HA3 H 3.53 0.02 2 660 70 GLY CA C 46.2 0.5 1 661 70 GLY N N 107.1 0.5 1 662 71 THR H H 8.33 0.02 1 663 71 THR HA H 4.41 0.02 1 664 71 THR HB H 4.57 0.02 1 665 71 THR HG2 H 1.10 0.02 1 666 71 THR CA C 61.7 0.5 1 667 71 THR CB C 69.3 0.5 1 668 71 THR CG2 C 23.0 0.5 1 669 71 THR N N 107.9 0.5 1 670 72 ARG H H 7.61 0.02 1 671 72 ARG HA H 5.02 0.02 1 672 72 ARG HB2 H 1.63 0.02 1 673 72 ARG HB3 H 1.73 0.02 1 674 72 ARG HG2 H 1.50 0.02 2 675 72 ARG HG3 H 1.63 0.02 2 676 72 ARG HD2 H 3.09 0.02 2 677 72 ARG HD3 H 3.19 0.02 2 678 72 ARG CA C 56.1 0.5 1 679 72 ARG CB C 32.8 0.5 1 680 72 ARG CG C 27.4 0.5 1 681 72 ARG CD C 43.1 0.5 1 682 72 ARG N N 123.7 0.5 1 683 73 TRP H H 8.77 0.02 1 684 73 TRP HA H 4.72 0.02 1 685 73 TRP HB2 H 1.04 0.02 2 686 73 TRP HB3 H 2.21 0.02 2 687 73 TRP HD1 H 6.40 0.02 1 688 73 TRP HE1 H 9.32 0.02 1 689 73 TRP HE3 H 7.03 0.02 1 690 73 TRP HZ2 H 7.02 0.02 1 691 73 TRP HZ3 H 6.65 0.02 1 692 73 TRP HH2 H 6.46 0.02 1 693 73 TRP CA C 55.4 0.5 1 694 73 TRP CB C 30.6 0.5 1 695 73 TRP CD1 C 123.5 0.5 1 696 73 TRP CE3 C 119.8 0.5 1 697 73 TRP CZ2 C 113.1 0.5 1 698 73 TRP CZ3 C 120.1 0.5 1 699 73 TRP CH2 C 123.7 0.5 1 700 73 TRP N N 125.1 0.5 1 701 73 TRP NE1 N 127.0 0.5 1 702 74 PHE H H 8.53 0.02 1 703 74 PHE HA H 5.33 0.02 1 704 74 PHE HB2 H 3.10 0.02 2 705 74 PHE HB3 H 3.22 0.02 2 706 74 PHE HD1 H 6.87 0.02 1 707 74 PHE HD2 H 6.87 0.02 1 708 74 PHE HE1 H 7.00 0.02 1 709 74 PHE HE2 H 7.00 0.02 1 710 74 PHE HZ H 6.92 0.02 1 711 74 PHE CA C 54.9 0.5 1 712 74 PHE CB C 40.5 0.5 1 713 74 PHE CD1 C 131.7 0.5 1 714 74 PHE CD2 C 131.7 0.5 1 715 74 PHE CE1 C 130.0 0.5 1 716 74 PHE CE2 C 130.0 0.5 1 717 74 PHE CZ C 129.4 0.5 1 718 74 PHE N N 117.0 0.5 1 719 75 GLY H H 8.54 0.02 1 720 75 GLY HA2 H 4.93 0.02 2 721 75 GLY HA3 H 4.31 0.02 2 722 75 GLY CA C 45.8 0.5 1 723 75 GLY N N 107.1 0.5 1 724 76 LYS H H 8.54 0.02 1 725 76 LYS HA H 5.61 0.02 1 726 76 LYS HB2 H 1.44 0.02 1 727 76 LYS HB3 H 1.49 0.02 1 728 76 LYS HG2 H 1.43 0.02 2 729 76 LYS HG3 H 1.57 0.02 2 730 76 LYS HD2 H 1.55 0.02 2 731 76 LYS HD3 H 1.68 0.02 2 732 76 LYS HE2 H 2.95 0.02 1 733 76 LYS HE3 H 2.95 0.02 1 734 76 LYS CA C 53.9 0.5 1 735 76 LYS CB C 38.2 0.5 1 736 76 LYS CG C 24.8 0.5 1 737 76 LYS CD C 29.6 0.5 1 738 76 LYS CE C 42.2 0.5 1 739 76 LYS N N 121.3 0.5 1 740 77 CYS H H 9.17 0.02 1 741 77 CYS HA H 5.55 0.02 1 742 77 CYS HB2 H 2.94 0.02 2 743 77 CYS HB3 H 3.39 0.02 2 744 77 CYS CA C 55.2 0.5 1 745 77 CYS CB C 32.7 0.5 1 746 77 CYS N N 114.4 0.5 1 747 78 TRP H H 9.24 0.02 1 748 78 TRP HA H 6.21 0.02 1 749 78 TRP HB2 H 3.11 0.02 1 750 78 TRP HB3 H 3.29 0.02 1 751 78 TRP HD1 H 7.03 0.02 1 752 78 TRP HE1 H 10.66 0.02 1 753 78 TRP HE3 H 7.27 0.02 1 754 78 TRP HZ2 H 7.17 0.02 1 755 78 TRP HZ3 H 6.61 0.02 1 756 78 TRP HH2 H 6.84 0.02 1 757 78 TRP CA C 56.7 0.5 1 758 78 TRP CB C 32.6 0.5 1 759 78 TRP CD1 C 125.9 0.5 1 760 78 TRP CE3 C 119.9 0.5 1 761 78 TRP CZ2 C 114.1 0.5 1 762 78 TRP CZ3 C 120.5 0.5 1 763 78 TRP CH2 C 123.5 0.5 1 764 78 TRP N N 117.5 0.5 1 765 78 TRP NE1 N 131.3 0.5 1 766 79 TYR H H 9.23 0.02 1 767 79 TYR HA H 4.84 0.02 1 768 79 TYR HB2 H 3.01 0.02 1 769 79 TYR HB3 H 3.01 0.02 1 770 79 TYR HD1 H 6.96 0.02 1 771 79 TYR HD2 H 6.96 0.02 1 772 79 TYR HE1 H 6.69 0.02 1 773 79 TYR HE2 H 6.69 0.02 1 774 79 TYR CA C 57.7 0.5 1 775 79 TYR CB C 44.0 0.5 1 776 79 TYR CD1 C 131.9 0.5 1 777 79 TYR CD2 C 131.9 0.5 1 778 79 TYR CE1 C 117.3 0.5 1 779 79 TYR CE2 C 117.3 0.5 1 780 79 TYR N N 121.1 0.5 1 781 80 ILE H H 8.07 0.02 1 782 80 ILE HA H 5.13 0.02 1 783 80 ILE HB H 1.63 0.02 1 784 80 ILE HG12 H 0.96 0.02 2 785 80 ILE HG13 H 1.57 0.02 2 786 80 ILE HG2 H 0.64 0.02 1 787 80 ILE HD1 H 0.82 0.02 1 788 80 ILE CA C 59.6 0.5 1 789 80 ILE CB C 38.1 0.5 1 790 80 ILE CG1 C 27.8 0.5 1 791 80 ILE CG2 C 17.1 0.5 1 792 80 ILE CD1 C 12.7 0.5 1 793 80 ILE N N 128.9 0.5 1 794 81 HIS H H 9.14 0.02 1 795 81 HIS HA H 4.82 0.02 1 796 81 HIS HB2 H 2.85 0.02 1 797 81 HIS HB3 H 3.25 0.02 1 798 81 HIS HD2 H 7.19 0.02 1 799 81 HIS CA C 55.6 0.5 1 800 81 HIS CB C 34.3 0.5 1 801 81 HIS CD2 C 119.9 0.5 1 802 81 HIS N N 126.2 0.5 1 803 82 ASP H H 9.03 0.02 1 804 82 ASP HA H 4.02 0.02 1 805 82 ASP HB2 H 2.25 0.02 2 806 82 ASP HB3 H 2.87 0.02 2 807 82 ASP CA C 55.4 0.5 1 808 82 ASP CB C 39.0 0.5 1 809 82 ASP N N 131.6 0.5 1 810 83 LEU H H 8.23 0.02 1 811 83 LEU HA H 3.58 0.02 1 812 83 LEU HB2 H 1.57 0.02 2 813 83 LEU HB3 H 2.10 0.02 2 814 83 LEU HG H 1.45 0.02 1 815 83 LEU HD1 H 0.82 0.02 2 816 83 LEU HD2 H 0.77 0.02 2 817 83 LEU CA C 57.1 0.5 1 818 83 LEU CB C 39.8 0.5 1 819 83 LEU CG C 26.8 0.5 1 820 83 LEU CD1 C 25.2 0.5 1 821 83 LEU CD2 C 22.5 0.5 1 822 83 LEU N N 108.0 0.5 1 823 84 LEU H H 7.90 0.02 1 824 84 LEU HA H 4.47 0.02 1 825 84 LEU HB2 H 0.60 0.02 1 826 84 LEU HB3 H 1.93 0.02 1 827 84 LEU HG H 1.54 0.02 1 828 84 LEU HD1 H 0.41 0.02 2 829 84 LEU HD2 H 0.64 0.02 2 830 84 LEU CA C 53.6 0.5 1 831 84 LEU CB C 43.1 0.5 1 832 84 LEU CG C 25.9 0.5 1 833 84 LEU CD1 C 22.3 0.5 1 834 84 LEU CD2 C 24.8 0.5 1 835 84 LEU N N 121.8 0.5 1 836 85 LYS H H 8.45 0.02 1 837 85 LYS HA H 4.75 0.02 1 838 85 LYS HB2 H 1.51 0.02 2 839 85 LYS HB3 H 1.74 0.02 2 840 85 LYS HG2 H 1.18 0.02 1 841 85 LYS HG3 H 1.18 0.02 1 842 85 LYS HD2 H 1.27 0.02 2 843 85 LYS HD3 H 1.28 0.02 2 844 85 LYS HE2 H 2.27 0.02 2 845 85 LYS HE3 H 2.37 0.02 2 846 85 LYS CA C 56.1 0.5 1 847 85 LYS CB C 34.2 0.5 1 848 85 LYS CG C 25.6 0.5 1 849 85 LYS CD C 29.2 0.5 1 850 85 LYS CE C 41.3 0.5 1 851 85 LYS N N 121.7 0.5 1 852 86 TYR H H 9.53 0.02 1 853 86 TYR HA H 4.52 0.02 1 854 86 TYR HB2 H 2.88 0.02 2 855 86 TYR HB3 H 3.29 0.02 2 856 86 TYR HD1 H 7.33 0.02 1 857 86 TYR HD2 H 7.33 0.02 1 858 86 TYR HE1 H 6.77 0.02 1 859 86 TYR HE2 H 6.77 0.02 1 860 86 TYR CA C 57.5 0.5 1 861 86 TYR CB C 39.5 0.5 1 862 86 TYR CD1 C 132.9 0.5 1 863 86 TYR CD2 C 132.9 0.5 1 864 86 TYR CE1 C 117.5 0.5 1 865 86 TYR CE2 C 117.5 0.5 1 866 86 TYR N N 129.3 0.5 1 867 87 GLU H H 8.12 0.02 1 868 87 GLU HA H 5.28 0.02 1 869 87 GLU HB2 H 1.90 0.02 1 870 87 GLU HB3 H 1.90 0.02 1 871 87 GLU HG2 H 2.00 0.02 1 872 87 GLU HG3 H 2.00 0.02 1 873 87 GLU CA C 54.3 0.5 1 874 87 GLU CB C 34.7 0.5 1 875 87 GLU CG C 37.4 0.5 1 876 87 GLU N N 122.6 0.5 1 877 88 PHE H H 9.09 0.02 1 878 88 PHE HA H 5.09 0.02 1 879 88 PHE HB2 H 2.71 0.02 2 880 88 PHE HB3 H 3.07 0.02 2 881 88 PHE HD1 H 7.16 0.02 1 882 88 PHE HD2 H 7.16 0.02 1 883 88 PHE HE1 H 7.18 0.02 1 884 88 PHE HE2 H 7.18 0.02 1 885 88 PHE HZ H 7.05 0.02 1 886 88 PHE CA C 56.0 0.5 1 887 88 PHE CB C 42.6 0.5 1 888 88 PHE CD1 C 131.7 0.5 1 889 88 PHE CD2 C 131.7 0.5 1 890 88 PHE CE1 C 129.6 0.5 1 891 88 PHE CE2 C 129.6 0.5 1 892 88 PHE CZ C 128.3 0.5 1 893 88 PHE N N 121.3 0.5 1 894 89 ASP H H 8.46 0.02 1 895 89 ASP HA H 5.42 0.02 1 896 89 ASP HB2 H 2.72 0.02 2 897 89 ASP HB3 H 2.91 0.02 2 898 89 ASP CA C 54.7 0.5 1 899 89 ASP CB C 41.3 0.5 1 900 89 ASP N N 122.9 0.5 1 901 90 ILE H H 8.46 0.02 1 902 90 ILE HA H 5.66 0.02 1 903 90 ILE HB H 1.75 0.02 1 904 90 ILE HG12 H 0.84 0.02 2 905 90 ILE HG13 H 1.29 0.02 2 906 90 ILE HG2 H 1.02 0.02 1 907 90 ILE HD1 H 0.71 0.02 1 908 90 ILE CA C 58.5 0.5 1 909 90 ILE CB C 42.8 0.5 1 910 90 ILE CG1 C 25.7 0.5 1 911 90 ILE CG2 C 19.5 0.5 1 912 90 ILE CD1 C 14.6 0.5 1 913 90 ILE N N 113.7 0.5 1 914 91 GLU H H 8.61 0.02 1 915 91 GLU HA H 5.29 0.02 1 916 91 GLU HB2 H 2.07 0.02 1 917 91 GLU HB3 H 2.38 0.02 1 918 91 GLU HG2 H 2.13 0.02 1 919 91 GLU HG3 H 2.13 0.02 1 920 91 GLU CA C 55.2 0.5 1 921 91 GLU CB C 33.5 0.5 1 922 91 GLU CG C 35.4 0.5 1 923 91 GLU N N 117.4 0.5 1 924 92 PHE H H 8.46 0.02 1 925 92 PHE HA H 4.95 0.02 1 926 92 PHE HB2 H 2.77 0.02 1 927 92 PHE HB3 H 3.68 0.02 1 928 92 PHE HD1 H 6.51 0.02 1 929 92 PHE HD2 H 6.51 0.02 1 930 92 PHE HE1 H 6.63 0.02 1 931 92 PHE HE2 H 6.63 0.02 1 932 92 PHE HZ H 6.45 0.02 1 933 92 PHE CA C 57.4 0.5 1 934 92 PHE CB C 40.4 0.5 1 935 92 PHE CD1 C 131.3 0.5 1 936 92 PHE CD2 C 131.3 0.5 1 937 92 PHE CE1 C 129.9 0.5 1 938 92 PHE CE2 C 129.9 0.5 1 939 92 PHE CZ C 127.8 0.5 1 940 92 PHE N N 112.7 0.5 1 941 93 ASP H H 8.57 0.02 1 942 93 ASP HA H 5.58 0.02 1 943 93 ASP HB2 H 2.51 0.02 1 944 93 ASP HB3 H 2.67 0.02 1 945 93 ASP CA C 52.0 0.5 1 946 93 ASP CB C 43.0 0.5 1 947 93 ASP N N 118.3 0.5 1 948 94 ILE H H 8.43 0.02 1 949 94 ILE HA H 4.37 0.02 1 950 94 ILE HB H 2.04 0.02 1 951 94 ILE HG12 H 1.78 0.02 2 952 94 ILE HG13 H 2.13 0.02 2 953 94 ILE HG2 H 0.70 0.02 1 954 94 ILE HD1 H 0.45 0.02 1 955 94 ILE CA C 55.2 0.5 1 956 94 ILE CB C 36.4 0.5 1 957 94 ILE CG1 C 26.8 0.5 1 958 94 ILE CG2 C 16.8 0.5 1 959 94 ILE CD1 C 8.7 0.5 1 960 94 ILE N N 121.6 0.5 1 961 95 PRO HA H 4.62 0.02 1 962 95 PRO HB2 H 1.84 0.02 1 963 95 PRO HB3 H 2.39 0.02 1 964 95 PRO HG2 H 1.84 0.02 2 965 95 PRO HG3 H 1.91 0.02 2 966 95 PRO HD2 H 3.51 0.02 1 967 95 PRO HD3 H 3.51 0.02 1 968 95 PRO CA C 62.1 0.5 1 969 95 PRO CB C 32.4 0.5 1 970 95 PRO CG C 27.0 0.5 1 971 95 PRO CD C 50.6 0.5 1 972 96 ILE H H 8.69 0.02 1 973 96 ILE HA H 3.78 0.02 1 974 96 ILE HB H 1.90 0.02 1 975 96 ILE HG12 H 1.32 0.02 2 976 96 ILE HG13 H 1.48 0.02 2 977 96 ILE HG2 H 0.98 0.02 1 978 96 ILE HD1 H 0.87 0.02 1 979 96 ILE CA C 64.5 0.5 1 980 96 ILE CB C 37.7 0.5 1 981 96 ILE CG1 C 27.8 0.5 1 982 96 ILE CG2 C 18.1 0.5 1 983 96 ILE CD1 C 13.2 0.5 1 984 96 ILE N N 118.2 0.5 1 985 97 THR H H 7.01 0.02 1 986 97 THR HA H 4.43 0.02 1 987 97 THR HB H 4.67 0.02 1 988 97 THR HG2 H 1.17 0.02 1 989 97 THR CA C 60.5 0.5 1 990 97 THR CB C 67.7 0.5 1 991 97 THR CG2 C 22.0 0.5 1 992 97 THR N N 103.6 0.5 1 993 98 TYR H H 7.67 0.02 1 994 98 TYR HA H 4.69 0.02 1 995 98 TYR HB2 H 2.76 0.02 2 996 98 TYR HB3 H 3.27 0.02 2 997 98 TYR HD1 H 7.86 0.02 1 998 98 TYR HD2 H 7.38 0.02 1 999 98 TYR HE1 H 6.93 0.02 1 1000 98 TYR HE2 H 7.33 0.02 1 1001 98 TYR CA C 58.3 0.5 1 1002 98 TYR CB C 42.0 0.5 1 1003 98 TYR CD1 C 132.8 0.5 1 1004 98 TYR CD2 C 133.8 0.5 1 1005 98 TYR CE1 C 118.2 0.5 1 1006 98 TYR CE2 C 116.0 0.5 1 1007 98 TYR N N 128.0 0.5 1 1008 99 PRO HA H 3.55 0.02 1 1009 99 PRO HB2 H 1.45 0.02 2 1010 99 PRO HB3 H 2.20 0.02 2 1011 99 PRO HG2 H 1.50 0.02 2 1012 99 PRO HG3 H 1.77 0.02 2 1013 99 PRO HD2 H 3.44 0.02 2 1014 99 PRO HD3 H 3.80 0.02 2 1015 99 PRO CA C 62.8 0.5 1 1016 99 PRO CB C 33.2 0.5 1 1017 99 PRO CG C 25.1 0.5 1 1018 99 PRO CD C 49.5 0.5 1 1019 100 THR H H 8.20 0.02 1 1020 100 THR HA H 4.12 0.02 1 1021 100 THR HB H 4.44 0.02 1 1022 100 THR HG2 H 1.25 0.02 1 1023 100 THR CA C 67.1 0.5 1 1024 100 THR CB C 67.9 0.5 1 1025 100 THR CG2 C 21.6 0.5 1 1026 100 THR N N 122.2 0.5 1 1027 101 THR H H 7.25 0.02 1 1028 101 THR HA H 4.28 0.02 1 1029 101 THR HB H 3.67 0.02 1 1030 101 THR HG2 H 1.08 0.02 1 1031 101 THR CA C 59.6 0.5 1 1032 101 THR CB C 69.9 0.5 1 1033 101 THR CG2 C 21.0 0.5 1 1034 101 THR N N 114.3 0.5 1 1035 102 ALA H H 7.94 0.02 1 1036 102 ALA HA H 3.87 0.02 1 1037 102 ALA HB H 0.01 0.02 1 1038 102 ALA CA C 49.7 0.5 1 1039 102 ALA CB C 15.4 0.5 1 1040 102 ALA N N 126.2 0.5 1 1041 103 PRO HA H 4.23 0.02 1 1042 103 PRO HB2 H 0.87 0.02 2 1043 103 PRO HB3 H 2.45 0.02 2 1044 103 PRO HG2 H 1.32 0.02 2 1045 103 PRO HG3 H 1.47 0.02 2 1046 103 PRO HD2 H 2.95 0.02 2 1047 103 PRO HD3 H 3.85 0.02 2 1048 103 PRO CA C 61.6 0.5 1 1049 103 PRO CB C 31.9 0.5 1 1050 103 PRO CG C 27.9 0.5 1 1051 103 PRO CD C 49.2 0.5 1 1052 104 GLU H H 8.60 0.02 1 1053 104 GLU HA H 4.26 0.02 1 1054 104 GLU HB2 H 1.71 0.02 2 1055 104 GLU HB3 H 1.85 0.02 2 1056 104 GLU HG2 H 2.07 0.02 2 1057 104 GLU HG3 H 2.24 0.02 2 1058 104 GLU CA C 54.1 0.5 1 1059 104 GLU CB C 30.1 0.5 1 1060 104 GLU CG C 35.9 0.5 1 1061 104 GLU N N 119.5 0.5 1 1062 105 ILE H H 8.55 0.02 1 1063 105 ILE HA H 3.79 0.02 1 1064 105 ILE HB H 1.26 0.02 1 1065 105 ILE HG12 H 0.33 0.02 2 1066 105 ILE HG13 H 1.15 0.02 2 1067 105 ILE HG2 H 0.67 0.02 1 1068 105 ILE HD1 H 0.43 0.02 1 1069 105 ILE CA C 62.8 0.5 1 1070 105 ILE CB C 38.7 0.5 1 1071 105 ILE CG1 C 27.6 0.5 1 1072 105 ILE CG2 C 17.5 0.5 1 1073 105 ILE CD1 C 14.7 0.5 1 1074 105 ILE N N 124.1 0.5 1 1075 106 ALA H H 8.88 0.02 1 1076 106 ALA HA H 5.09 0.02 1 1077 106 ALA HB H 1.34 0.02 1 1078 106 ALA CA C 50.2 0.5 1 1079 106 ALA CB C 21.6 0.5 1 1080 106 ALA N N 128.8 0.5 1 1081 107 VAL H H 8.02 0.02 1 1082 107 VAL HA H 4.90 0.02 1 1083 107 VAL HB H 1.96 0.02 1 1084 107 VAL HG1 H 0.58 0.02 2 1085 107 VAL HG2 H 0.93 0.02 2 1086 107 VAL CA C 58.3 0.5 1 1087 107 VAL CB C 31.4 0.5 1 1088 107 VAL CG1 C 20.0 0.5 1 1089 107 VAL CG2 C 22.2 0.5 1 1090 107 VAL N N 119.5 0.5 1 1091 108 PRO HA H 4.13 0.02 1 1092 108 PRO HB2 H 2.03 0.02 1 1093 108 PRO HB3 H 2.40 0.02 1 1094 108 PRO HG2 H 1.88 0.02 2 1095 108 PRO HG3 H 2.12 0.02 2 1096 108 PRO HD2 H 3.48 0.02 2 1097 108 PRO HD3 H 3.77 0.02 2 1098 108 PRO CA C 66.4 0.5 1 1099 108 PRO CB C 32.3 0.5 1 1100 108 PRO CG C 27.1 0.5 1 1101 108 PRO CD C 49.8 0.5 1 1102 109 GLU H H 9.68 0.02 1 1103 109 GLU HA H 4.30 0.02 1 1104 109 GLU HB2 H 2.17 0.02 1 1105 109 GLU HB3 H 2.39 0.02 1 1106 109 GLU HG2 H 2.43 0.02 1 1107 109 GLU HG3 H 2.43 0.02 1 1108 109 GLU CA C 58.3 0.5 1 1109 109 GLU CB C 30.2 0.5 1 1110 109 GLU CG C 36.8 0.5 1 1111 109 GLU N N 116.4 0.5 1 1112 110 LEU H H 7.93 0.02 1 1113 110 LEU HA H 4.34 0.02 1 1114 110 LEU HB2 H 1.60 0.02 1 1115 110 LEU HB3 H 1.60 0.02 1 1116 110 LEU HG H 1.35 0.02 1 1117 110 LEU HD1 H 0.50 0.02 2 1118 110 LEU HD2 H 0.68 0.02 2 1119 110 LEU CA C 53.9 0.5 1 1120 110 LEU CB C 42.1 0.5 1 1121 110 LEU CG C 26.9 0.5 1 1122 110 LEU CD1 C 25.1 0.5 1 1123 110 LEU CD2 C 22.5 0.5 1 1124 110 LEU N N 116.5 0.5 1 1125 111 ASP H H 7.36 0.02 1 1126 111 ASP HA H 4.44 0.02 1 1127 111 ASP HB2 H 2.60 0.02 2 1128 111 ASP HB3 H 2.72 0.02 2 1129 111 ASP CA C 56.4 0.5 1 1130 111 ASP CB C 41.0 0.5 1 1131 111 ASP N N 119.9 0.5 1 1132 112 GLY H H 8.62 0.02 1 1133 112 GLY HA2 H 4.25 0.02 2 1134 112 GLY HA3 H 3.79 0.02 2 1135 112 GLY CA C 45.8 0.5 1 1136 112 GLY N N 115.0 0.5 1 1137 113 LYS H H 8.33 0.02 1 1138 113 LYS HA H 4.41 0.02 1 1139 113 LYS HB2 H 1.76 0.02 2 1140 113 LYS HB3 H 1.82 0.02 2 1141 113 LYS HG2 H 1.30 0.02 2 1142 113 LYS HG3 H 1.36 0.02 2 1143 113 LYS HD2 H 1.60 0.02 1 1144 113 LYS HD3 H 1.60 0.02 1 1145 113 LYS HE2 H 3.12 0.02 1 1146 113 LYS HE3 H 3.12 0.02 1 1147 113 LYS CA C 56.4 0.5 1 1148 113 LYS CB C 33.3 0.5 1 1149 113 LYS CG C 25.6 0.5 1 1150 113 LYS CD C 29.1 0.5 1 1151 113 LYS CE C 42.5 0.5 1 1152 113 LYS N N 117.5 0.5 1 1153 114 THR H H 7.31 0.02 1 1154 114 THR HA H 4.63 0.02 1 1155 114 THR HB H 4.20 0.02 1 1156 114 THR HG2 H 1.17 0.02 1 1157 114 THR CA C 58.4 0.5 1 1158 114 THR CB C 68.6 0.5 1 1159 114 THR CG2 C 20.7 0.5 1 1160 114 THR N N 110.1 0.5 1 1161 115 ALA H H 8.73 0.02 1 1162 115 ALA HA H 4.47 0.02 1 1163 115 ALA HB H 1.43 0.02 1 1164 115 ALA CA C 52.6 0.5 1 1165 115 ALA CB C 18.9 0.5 1 1166 115 ALA N N 128.2 0.5 1 1167 116 LYS H H 8.32 0.02 1 1168 116 LYS HA H 4.00 0.02 1 1169 116 LYS HB2 H 2.00 0.02 1 1170 116 LYS HB3 H 2.00 0.02 1 1171 116 LYS CA C 56.2 0.5 1 1172 116 LYS CB C 29.0 0.5 1 1173 116 LYS N N 119.1 0.5 1 1174 117 MET HG2 H 2.30 0.02 2 1175 117 MET HG3 H 2.40 0.02 2 1176 117 MET HE H 1.89 0.02 1 1177 117 MET CG C 36.0 0.5 1 1178 117 MET CE C 18.0 0.5 1 1179 118 TYR HA H 4.86 0.02 1 1180 118 TYR HB2 H 2.84 0.02 2 1181 118 TYR HB3 H 3.08 0.02 2 1182 118 TYR HD1 H 7.00 0.02 1 1183 118 TYR HD2 H 7.00 0.02 1 1184 118 TYR HE1 H 6.74 0.02 1 1185 118 TYR HE2 H 6.74 0.02 1 1186 118 TYR CA C 53.1 0.5 1 1187 118 TYR CB C 39.5 0.5 1 1188 118 TYR CD1 C 132.5 0.5 1 1189 118 TYR CD2 C 132.5 0.5 1 1190 118 TYR CE1 C 117.4 0.5 1 1191 118 TYR CE2 C 117.4 0.5 1 1192 119 ARG H H 8.40 0.02 1 1193 119 ARG HA H 4.25 0.02 1 1194 119 ARG HB2 H 1.79 0.02 1 1195 119 ARG HB3 H 1.79 0.02 1 1196 119 ARG HG2 H 1.58 0.02 2 1197 119 ARG HG3 H 1.68 0.02 2 1198 119 ARG HD2 H 3.21 0.02 1 1199 119 ARG HD3 H 3.21 0.02 1 1200 119 ARG CA C 57.4 0.5 1 1201 119 ARG CB C 30.5 0.5 1 1202 119 ARG CG C 27.1 0.5 1 1203 119 ARG CD C 42.9 0.5 1 1204 119 ARG N N 120.9 0.5 1 1205 120 GLY H H 8.98 0.02 1 1206 120 GLY HA2 H 4.10 0.02 2 1207 120 GLY HA3 H 3.69 0.02 2 1208 120 GLY CA C 45.5 0.5 1 1209 120 GLY N N 113.5 0.5 1 1210 121 GLY H H 8.15 0.02 1 1211 121 GLY HA2 H 3.93 0.02 1 1212 121 GLY HA3 H 3.93 0.02 1 1213 121 GLY CA C 45.6 0.5 1 1214 121 GLY N N 107.3 0.5 1 1215 122 LYS H H 7.00 0.02 1 1216 122 LYS HA H 4.58 0.02 1 1217 122 LYS HB2 H 1.25 0.02 2 1218 122 LYS HB3 H 1.47 0.02 2 1219 122 LYS HG2 H 1.04 0.02 2 1220 122 LYS HG3 H 1.23 0.02 2 1221 122 LYS HD2 H 1.60 0.02 2 1222 122 LYS HD3 H 1.73 0.02 2 1223 122 LYS HE2 H 2.91 0.02 1 1224 122 LYS HE3 H 2.91 0.02 1 1225 122 LYS CA C 55.1 0.5 1 1226 122 LYS CB C 32.9 0.5 1 1227 122 LYS CG C 25.6 0.5 1 1228 122 LYS CD C 28.9 0.5 1 1229 122 LYS CE C 41.8 0.5 1 1230 122 LYS N N 118.4 0.5 1 1231 123 ILE H H 7.91 0.02 1 1232 123 ILE HA H 3.77 0.02 1 1233 123 ILE HB H 0.37 0.02 1 1234 123 ILE HG12 H 0.57 0.02 2 1235 123 ILE HG13 H 0.70 0.02 2 1236 123 ILE HG2 H -0.36 0.02 1 1237 123 ILE HD1 H -0.19 0.02 1 1238 123 ILE CA C 61.9 0.5 1 1239 123 ILE CB C 37.5 0.5 1 1240 123 ILE CG1 C 24.8 0.5 1 1241 123 ILE CG2 C 17.0 0.5 1 1242 123 ILE CD1 C 13.5 0.5 1 1243 123 ILE N N 117.1 0.5 1 1244 124 CYS H H 7.71 0.02 1 1245 124 CYS HA H 4.44 0.02 1 1246 124 CYS HB2 H 2.23 0.02 2 1247 124 CYS HB3 H 2.78 0.02 2 1248 124 CYS CA C 57.6 0.5 1 1249 124 CYS CB C 27.0 0.5 1 1250 124 CYS N N 121.7 0.5 1 1251 125 LEU H H 8.42 0.02 1 1252 125 LEU HA H 4.45 0.02 1 1253 125 LEU HB2 H 1.43 0.02 2 1254 125 LEU HB3 H 1.68 0.02 2 1255 125 LEU HG H 1.35 0.02 1 1256 125 LEU HD1 H 0.13 0.02 2 1257 125 LEU HD2 H 0.33 0.02 2 1258 125 LEU CA C 54.2 0.5 1 1259 125 LEU CB C 41.7 0.5 1 1260 125 LEU CG C 26.3 0.5 1 1261 125 LEU CD1 C 25.2 0.5 1 1262 125 LEU CD2 C 22.6 0.5 1 1263 125 LEU N N 126.2 0.5 1 1264 126 THR H H 8.22 0.02 1 1265 126 THR HA H 4.28 0.02 1 1266 126 THR HB H 4.54 0.02 1 1267 126 THR HG2 H 1.41 0.02 1 1268 126 THR CA C 62.4 0.5 1 1269 126 THR CB C 69.5 0.5 1 1270 126 THR CG2 C 21.7 0.5 1 1271 126 THR N N 111.5 0.5 1 1272 127 ASP H H 8.77 0.02 1 1273 127 ASP HA H 4.38 0.02 1 1274 127 ASP HB2 H 2.61 0.02 2 1275 127 ASP HB3 H 2.68 0.02 2 1276 127 ASP CA C 56.8 0.5 1 1277 127 ASP CB C 40.2 0.5 1 1278 127 ASP N N 122.0 0.5 1 1279 128 HIS H H 7.93 0.02 1 1280 128 HIS HA H 4.57 0.02 1 1281 128 HIS HB2 H 3.23 0.02 1 1282 128 HIS HB3 H 3.23 0.02 1 1283 128 HIS HD2 H 7.06 0.02 1 1284 128 HIS HE1 H 8.19 0.02 1 1285 128 HIS CA C 57.1 0.5 1 1286 128 HIS CB C 30.4 0.5 1 1287 128 HIS CD2 C 120.2 0.5 1 1288 128 HIS CE1 C 136.2 0.5 1 1289 128 HIS N N 114.8 0.5 1 1290 129 PHE H H 7.96 0.02 1 1291 129 PHE HA H 4.07 0.02 1 1292 129 PHE HB2 H 3.10 0.02 2 1293 129 PHE HB3 H 3.22 0.02 2 1294 129 PHE HD1 H 7.05 0.02 1 1295 129 PHE HD2 H 7.05 0.02 1 1296 129 PHE HE1 H 6.99 0.02 1 1297 129 PHE HE2 H 6.99 0.02 1 1298 129 PHE HZ H 6.93 0.02 1 1299 129 PHE CA C 62.4 0.5 1 1300 129 PHE CB C 39.5 0.5 1 1301 129 PHE CD1 C 131.7 0.5 1 1302 129 PHE CD2 C 131.7 0.5 1 1303 129 PHE CE1 C 129.8 0.5 1 1304 129 PHE CE2 C 129.8 0.5 1 1305 129 PHE CZ C 129.2 0.5 1 1306 129 PHE N N 121.3 0.5 1 1307 130 LYS H H 8.59 0.02 1 1308 130 LYS HA H 3.99 0.02 1 1309 130 LYS HB2 H 1.96 0.02 1 1310 130 LYS HB3 H 2.04 0.02 1 1311 130 LYS HG2 H 1.42 0.02 2 1312 130 LYS HG3 H 1.72 0.02 2 1313 130 LYS HD2 H 1.73 0.02 2 1314 130 LYS HD3 H 1.74 0.02 2 1315 130 LYS HE2 H 2.99 0.02 1 1316 130 LYS HE3 H 2.99 0.02 1 1317 130 LYS CA C 62.3 0.5 1 1318 130 LYS CB C 29.7 0.5 1 1319 130 LYS CG C 26.5 0.5 1 1320 130 LYS CD C 29.4 0.5 1 1321 130 LYS CE C 41.8 0.5 1 1322 130 LYS N N 118.4 0.5 1 1323 131 PRO HA H 4.38 0.02 1 1324 131 PRO HB2 H 1.83 0.02 2 1325 131 PRO HB3 H 2.29 0.02 2 1326 131 PRO HG2 H 1.99 0.02 2 1327 131 PRO HG3 H 2.12 0.02 2 1328 131 PRO HD2 H 3.64 0.02 2 1329 131 PRO HD3 H 3.77 0.02 2 1330 131 PRO CA C 65.5 0.5 1 1331 131 PRO CB C 30.7 0.5 1 1332 131 PRO CG C 27.9 0.5 1 1333 131 PRO CD C 50.3 0.5 1 1334 132 LEU H H 6.93 0.02 1 1335 132 LEU HA H 3.95 0.02 1 1336 132 LEU HB2 H 1.61 0.02 2 1337 132 LEU HB3 H 1.92 0.02 2 1338 132 LEU HG H 1.53 0.02 1 1339 132 LEU HD1 H 0.93 0.02 2 1340 132 LEU HD2 H 1.04 0.02 2 1341 132 LEU CA C 57.9 0.5 1 1342 132 LEU CB C 41.9 0.5 1 1343 132 LEU CG C 27.0 0.5 1 1344 132 LEU CD1 C 23.5 0.5 1 1345 132 LEU CD2 C 26.2 0.5 1 1346 132 LEU N N 119.9 0.5 1 1347 133 TRP H H 8.49 0.02 1 1348 133 TRP HA H 3.57 0.02 1 1349 133 TRP HB2 H 2.49 0.02 1 1350 133 TRP HB3 H 3.07 0.02 1 1351 133 TRP HD1 H 6.93 0.02 1 1352 133 TRP HE1 H 9.60 0.02 1 1353 133 TRP HE3 H 7.41 0.02 1 1354 133 TRP HZ2 H 7.26 0.02 1 1355 133 TRP HZ3 H 7.04 0.02 1 1356 133 TRP HH2 H 7.06 0.02 1 1357 133 TRP CA C 61.0 0.5 1 1358 133 TRP CB C 27.6 0.5 1 1359 133 TRP CD1 C 126.6 0.5 1 1360 133 TRP CE3 C 120.1 0.5 1 1361 133 TRP CZ2 C 113.9 0.5 1 1362 133 TRP CZ3 C 123.0 0.5 1 1363 133 TRP CH2 C 123.1 0.5 1 1364 133 TRP N N 120.6 0.5 1 1365 133 TRP NE1 N 130.6 0.5 1 1366 134 ALA H H 8.33 0.02 1 1367 134 ALA HA H 4.17 0.02 1 1368 134 ALA HB H 1.50 0.02 1 1369 134 ALA CA C 54.7 0.5 1 1370 134 ALA CB C 18.5 0.5 1 1371 134 ALA N N 117.9 0.5 1 1372 135 ARG H H 7.50 0.02 1 1373 135 ARG HA H 4.14 0.02 1 1374 135 ARG HB2 H 1.71 0.02 2 1375 135 ARG HB3 H 1.86 0.02 2 1376 135 ARG HG2 H 1.59 0.02 2 1377 135 ARG HG3 H 1.72 0.02 2 1378 135 ARG HD2 H 3.11 0.02 1 1379 135 ARG HD3 H 3.11 0.02 1 1380 135 ARG CA C 57.0 0.5 1 1381 135 ARG CB C 30.1 0.5 1 1382 135 ARG CG C 27.0 0.5 1 1383 135 ARG CD C 43.4 0.5 1 1384 135 ARG N N 113.5 0.5 1 1385 136 ASN H H 7.18 0.02 1 1386 136 ASN HA H 4.26 0.02 1 1387 136 ASN HB2 H 0.92 0.02 1 1388 136 ASN HB3 H 1.28 0.02 1 1389 136 ASN HD21 H 6.92 0.02 2 1390 136 ASN HD22 H 7.29 0.02 2 1391 136 ASN CA C 53.4 0.5 1 1392 136 ASN CB C 40.4 0.5 1 1393 136 ASN N N 116.3 0.5 1 1394 136 ASN ND2 N 116.8 0.5 1 1395 137 VAL H H 6.64 0.02 1 1396 137 VAL HA H 4.01 0.02 1 1397 137 VAL HB H 1.75 0.02 1 1398 137 VAL HG1 H 0.66 0.02 1 1399 137 VAL HG2 H 1.08 0.02 1 1400 137 VAL CA C 60.5 0.5 1 1401 137 VAL CB C 33.3 0.5 1 1402 137 VAL CG1 C 20.4 0.5 1 1403 137 VAL CG2 C 22.9 0.5 1 1404 137 VAL N N 122.5 0.5 1 1405 138 PRO HA H 4.86 0.02 1 1406 138 PRO HB2 H 1.22 0.02 1 1407 138 PRO HB3 H 1.47 0.02 1 1408 138 PRO HG2 H 1.25 0.02 2 1409 138 PRO HG3 H 1.72 0.02 2 1410 138 PRO HD2 H 3.23 0.02 2 1411 138 PRO HD3 H 3.45 0.02 2 1412 138 PRO CA C 64.6 0.5 1 1413 138 PRO CB C 32.6 0.5 1 1414 138 PRO CG C 24.1 0.5 1 1415 138 PRO CD C 48.1 0.5 1 1416 139 LYS H H 8.76 0.02 1 1417 139 LYS HA H 4.17 0.02 1 1418 139 LYS HB2 H 1.74 0.02 2 1419 139 LYS HB3 H 1.60 0.02 2 1420 139 LYS HG2 H 1.26 0.02 2 1421 139 LYS HG3 H 1.46 0.02 2 1422 139 LYS HD2 H 1.56 0.02 2 1423 139 LYS HD3 H 1.62 0.02 2 1424 139 LYS HE2 H 2.87 0.02 2 1425 139 LYS HE3 H 2.91 0.02 2 1426 139 LYS CA C 57.9 0.5 1 1427 139 LYS CB C 32.6 0.5 1 1428 139 LYS CG C 25.7 0.5 1 1429 139 LYS CD C 29.3 0.5 1 1430 139 LYS CE C 41.9 0.5 1 1431 139 LYS N N 122.6 0.5 1 1432 140 PHE H H 6.28 0.02 1 1433 140 PHE HA H 4.03 0.02 1 1434 140 PHE HB2 H 1.98 0.02 1 1435 140 PHE HB3 H 2.06 0.02 1 1436 140 PHE HD1 H 6.20 0.02 1 1437 140 PHE HD2 H 6.20 0.02 1 1438 140 PHE HE1 H 6.77 0.02 1 1439 140 PHE HE2 H 6.77 0.02 1 1440 140 PHE HZ H 6.20 0.02 1 1441 140 PHE CA C 51.9 0.5 1 1442 140 PHE CB C 36.4 0.5 1 1443 140 PHE CD1 C 127.3 0.5 1 1444 140 PHE CD2 C 127.3 0.5 1 1445 140 PHE CE1 C 129.7 0.5 1 1446 140 PHE CE2 C 129.7 0.5 1 1447 140 PHE CZ C 130.1 0.5 1 1448 140 PHE N N 113.4 0.5 1 1449 141 GLY H H 9.74 0.02 1 1450 141 GLY HA2 H 5.14 0.02 2 1451 141 GLY HA3 H 4.14 0.02 2 1452 141 GLY CA C 44.0 0.5 1 1453 141 GLY N N 112.9 0.5 1 1454 142 LEU H H 10.28 0.02 1 1455 142 LEU HA H 3.92 0.02 1 1456 142 LEU HB2 H 0.74 0.02 1 1457 142 LEU HB3 H 1.60 0.02 1 1458 142 LEU HG H 1.64 0.02 1 1459 142 LEU HD1 H -0.51 0.02 2 1460 142 LEU HD2 H 0.37 0.02 2 1461 142 LEU CA C 57.5 0.5 1 1462 142 LEU CB C 40.4 0.5 1 1463 142 LEU CG C 26.2 0.5 1 1464 142 LEU CD1 C 23.0 0.5 1 1465 142 LEU CD2 C 22.0 0.5 1 1466 142 LEU N N 125.0 0.5 1 1467 143 ALA H H 9.24 0.02 1 1468 143 ALA HA H 3.75 0.02 1 1469 143 ALA HB H 1.04 0.02 1 1470 143 ALA CA C 55.6 0.5 1 1471 143 ALA CB C 18.0 0.5 1 1472 143 ALA N N 120.1 0.5 1 1473 144 HIS H H 7.37 0.02 1 1474 144 HIS HA H 3.57 0.02 1 1475 144 HIS HB2 H 2.35 0.02 2 1476 144 HIS HB3 H 3.34 0.02 2 1477 144 HIS HD2 H 5.82 0.02 1 1478 144 HIS HE1 H 7.71 0.02 1 1479 144 HIS CA C 61.9 0.5 1 1480 144 HIS CB C 29.7 0.5 1 1481 144 HIS CD2 C 115.6 0.5 1 1482 144 HIS CE1 C 136.3 0.5 1 1483 144 HIS N N 115.4 0.5 1 1484 145 LEU H H 8.62 0.02 1 1485 145 LEU HA H 4.15 0.02 1 1486 145 LEU HB2 H 1.42 0.02 2 1487 145 LEU HB3 H 2.33 0.02 2 1488 145 LEU HG H 1.11 0.02 1 1489 145 LEU HD1 H -0.05 0.02 2 1490 145 LEU HD2 H 0.45 0.02 2 1491 145 LEU CA C 58.4 0.5 1 1492 145 LEU CB C 42.1 0.5 1 1493 145 LEU CG C 26.4 0.5 1 1494 145 LEU CD1 C 25.8 0.5 1 1495 145 LEU CD2 C 23.3 0.5 1 1496 145 LEU N N 121.2 0.5 1 1497 146 MET H H 7.93 0.02 1 1498 146 MET HA H 4.36 0.02 1 1499 146 MET HB2 H 2.20 0.02 1 1500 146 MET HB3 H 2.46 0.02 1 1501 146 MET HG2 H 2.21 0.02 1 1502 146 MET HG3 H 2.21 0.02 1 1503 146 MET CA C 57.0 0.5 1 1504 146 MET CB C 31.6 0.5 1 1505 146 MET CG C 32.2 0.5 1 1506 146 MET N N 117.1 0.5 1 1507 147 ALA H H 8.35 0.02 1 1508 147 ALA HA H 4.49 0.02 1 1509 147 ALA HB H 1.22 0.02 1 1510 147 ALA CA C 55.8 0.5 1 1511 147 ALA CB C 20.6 0.5 1 1512 147 ALA N N 120.5 0.5 1 1513 148 LEU H H 8.89 0.02 1 1514 148 LEU HA H 4.51 0.02 1 1515 148 LEU HB2 H 1.74 0.02 2 1516 148 LEU HB3 H 2.08 0.02 2 1517 148 LEU HG H 1.64 0.02 1 1518 148 LEU HD1 H 0.80 0.02 2 1519 148 LEU HD2 H 0.92 0.02 2 1520 148 LEU CA C 54.5 0.5 1 1521 148 LEU CB C 43.3 0.5 1 1522 148 LEU CG C 27.0 0.5 1 1523 148 LEU CD1 C 26.1 0.5 1 1524 148 LEU CD2 C 22.7 0.5 1 1525 148 LEU N N 110.9 0.5 1 1526 149 GLY H H 7.41 0.02 1 1527 149 GLY HA2 H 4.05 0.02 2 1528 149 GLY HA3 H 3.16 0.02 2 1529 149 GLY CA C 45.7 0.5 1 1530 149 GLY N N 107.1 0.5 1 1531 150 LEU H H 7.83 0.02 1 1532 150 LEU HA H 4.08 0.02 1 1533 150 LEU HB2 H 1.36 0.02 2 1534 150 LEU HB3 H 2.33 0.02 2 1535 150 LEU HG H 1.88 0.02 1 1536 150 LEU HD1 H 0.87 0.02 2 1537 150 LEU HD2 H 1.16 0.02 2 1538 150 LEU CA C 57.9 0.5 1 1539 150 LEU CB C 42.2 0.5 1 1540 150 LEU CG C 27.0 0.5 1 1541 150 LEU CD1 C 23.0 0.5 1 1542 150 LEU CD2 C 27.2 0.5 1 1543 150 LEU N N 125.1 0.5 1 1544 151 GLY H H 9.07 0.02 1 1545 151 GLY HA2 H 3.12 0.02 2 1546 151 GLY HA3 H 3.72 0.02 2 1547 151 GLY CA C 49.3 0.5 1 1548 151 GLY N N 105.7 0.5 1 1549 152 PRO HA H 4.25 0.02 1 1550 152 PRO HB2 H 1.82 0.02 2 1551 152 PRO HB3 H 2.44 0.02 2 1552 152 PRO HG2 H 1.84 0.02 2 1553 152 PRO HG3 H 2.09 0.02 2 1554 152 PRO HD2 H 3.08 0.02 2 1555 152 PRO HD3 H 3.60 0.02 2 1556 152 PRO CA C 64.6 0.5 1 1557 152 PRO CB C 32.1 0.5 1 1558 152 PRO CG C 28.3 0.5 1 1559 152 PRO CD C 51.4 0.5 1 1560 153 TRP H H 7.20 0.02 1 1561 153 TRP HA H 4.06 0.02 1 1562 153 TRP HB2 H 3.23 0.02 2 1563 153 TRP HB3 H 3.56 0.02 2 1564 153 TRP HD1 H 7.36 0.02 1 1565 153 TRP HE1 H 9.70 0.02 1 1566 153 TRP HE3 H 7.08 0.02 1 1567 153 TRP HZ2 H 7.16 0.02 1 1568 153 TRP HZ3 H 6.36 0.02 1 1569 153 TRP HH2 H 6.62 0.02 1 1570 153 TRP CA C 62.3 0.5 1 1571 153 TRP CB C 29.6 0.5 1 1572 153 TRP CD1 C 127.0 0.5 1 1573 153 TRP CE3 C 119.6 0.5 1 1574 153 TRP CZ2 C 113.9 0.5 1 1575 153 TRP CZ3 C 119.6 0.5 1 1576 153 TRP CH2 C 122.7 0.5 1 1577 153 TRP N N 118.4 0.5 1 1578 153 TRP NE1 N 127.7 0.5 1 1579 154 LEU H H 8.68 0.02 1 1580 154 LEU HA H 3.58 0.02 1 1581 154 LEU HB2 H 1.24 0.02 2 1582 154 LEU HB3 H 2.04 0.02 2 1583 154 LEU HG H 2.08 0.02 1 1584 154 LEU HD1 H 0.88 0.02 2 1585 154 LEU HD2 H 1.14 0.02 2 1586 154 LEU CA C 57.8 0.5 1 1587 154 LEU CB C 42.6 0.5 1 1588 154 LEU CG C 26.8 0.5 1 1589 154 LEU CD1 C 23.0 0.5 1 1590 154 LEU CD2 C 27.6 0.5 1 1591 154 LEU N N 118.8 0.5 1 1592 155 ALA H H 7.31 0.02 1 1593 155 ALA HA H 3.86 0.02 1 1594 155 ALA HB H 1.43 0.02 1 1595 155 ALA CA C 53.8 0.5 1 1596 155 ALA CB C 18.2 0.5 1 1597 155 ALA N N 115.0 0.5 1 1598 156 VAL H H 6.91 0.02 1 1599 156 VAL HA H 3.87 0.02 1 1600 156 VAL HB H 1.80 0.02 1 1601 156 VAL HG1 H 0.75 0.02 2 1602 156 VAL HG2 H 0.93 0.02 2 1603 156 VAL CA C 63.4 0.5 1 1604 156 VAL CB C 33.1 0.5 1 1605 156 VAL CG1 C 21.1 0.5 1 1606 156 VAL CG2 C 21.8 0.5 1 1607 156 VAL N N 113.1 0.5 1 1608 157 GLU H H 7.92 0.02 1 1609 157 GLU HA H 3.85 0.02 1 1610 157 GLU HB2 H 0.27 0.02 2 1611 157 GLU HB3 H 0.96 0.02 2 1612 157 GLU HG2 H 0.82 0.02 2 1613 157 GLU HG3 H 1.28 0.02 2 1614 157 GLU CA C 57.3 0.5 1 1615 157 GLU CB C 29.2 0.5 1 1616 157 GLU CG C 34.2 0.5 1 1617 157 GLU N N 117.5 0.5 1 1618 158 ILE H H 7.94 0.02 1 1619 158 ILE HA H 3.54 0.02 1 1620 158 ILE HB H 1.56 0.02 1 1621 158 ILE HG12 H 0.82 0.02 2 1622 158 ILE HG13 H 1.49 0.02 2 1623 158 ILE HG2 H 0.42 0.02 1 1624 158 ILE HD1 H 0.18 0.02 1 1625 158 ILE CA C 63.4 0.5 1 1626 158 ILE CB C 30.6 0.5 1 1627 158 ILE CG1 C 28.2 0.5 1 1628 158 ILE CG2 C 18.6 0.5 1 1629 158 ILE CD1 C 8.6 0.5 1 1630 158 ILE N N 115.7 0.5 1 1631 159 PRO HA H 3.52 0.02 1 1632 159 PRO HB2 H 1.66 0.02 2 1633 159 PRO HB3 H 2.07 0.02 2 1634 159 PRO HG2 H 1.71 0.02 2 1635 159 PRO HG3 H 2.05 0.02 2 1636 159 PRO HD2 H 3.00 0.02 1 1637 159 PRO HD3 H 3.00 0.02 1 1638 159 PRO CA C 66.3 0.5 1 1639 159 PRO CB C 30.6 0.5 1 1640 159 PRO CG C 28.7 0.5 1 1641 159 PRO CD C 49.4 0.5 1 1642 160 ASP H H 6.55 0.02 1 1643 160 ASP HA H 4.33 0.02 1 1644 160 ASP HB2 H 2.55 0.02 1 1645 160 ASP HB3 H 2.55 0.02 1 1646 160 ASP CA C 57.2 0.5 1 1647 160 ASP CB C 41.7 0.5 1 1648 160 ASP N N 115.9 0.5 1 1649 161 LEU H H 7.82 0.02 1 1650 161 LEU HA H 3.88 0.02 1 1651 161 LEU HB2 H 1.16 0.02 2 1652 161 LEU HB3 H 1.90 0.02 2 1653 161 LEU HG H 1.91 0.02 1 1654 161 LEU HD1 H 0.66 0.02 2 1655 161 LEU HD2 H 0.73 0.02 2 1656 161 LEU CA C 57.4 0.5 1 1657 161 LEU CB C 41.4 0.5 1 1658 161 LEU CG C 26.2 0.5 1 1659 161 LEU CD1 C 26.1 0.5 1 1660 161 LEU CD2 C 22.9 0.5 1 1661 161 LEU N N 118.0 0.5 1 1662 162 ILE H H 8.16 0.02 1 1663 162 ILE HA H 3.68 0.02 1 1664 162 ILE HB H 1.39 0.02 1 1665 162 ILE HG12 H 0.32 0.02 2 1666 162 ILE HG13 H 1.33 0.02 2 1667 162 ILE HG2 H 0.81 0.02 1 1668 162 ILE HD1 H 0.01 0.02 1 1669 162 ILE CA C 65.1 0.5 1 1670 162 ILE CB C 38.3 0.5 1 1671 162 ILE CG1 C 29.2 0.5 1 1672 162 ILE CG2 C 16.7 0.5 1 1673 162 ILE CD1 C 14.9 0.5 1 1674 162 ILE N N 120.1 0.5 1 1675 163 GLN H H 8.10 0.02 1 1676 163 GLN HA H 4.04 0.02 1 1677 163 GLN HB2 H 2.24 0.02 1 1678 163 GLN HB3 H 2.24 0.02 1 1679 163 GLN HG2 H 2.49 0.02 1 1680 163 GLN HG3 H 2.49 0.02 1 1681 163 GLN HE21 H 7.42 0.02 2 1682 163 GLN HE22 H 6.84 0.02 2 1683 163 GLN CA C 58.8 0.5 1 1684 163 GLN CB C 27.9 0.5 1 1685 163 GLN CG C 33.7 0.5 1 1686 163 GLN N N 121.6 0.5 1 1687 163 GLN NE2 N 111.2 0.5 1 1688 164 LYS H H 7.88 0.02 1 1689 164 LYS HA H 4.19 0.02 1 1690 164 LYS HB2 H 1.76 0.02 2 1691 164 LYS HB3 H 2.04 0.02 2 1692 164 LYS HG2 H 1.45 0.02 2 1693 164 LYS HG3 H 1.66 0.02 2 1694 164 LYS HD2 H 1.50 0.02 2 1695 164 LYS HD3 H 1.59 0.02 2 1696 164 LYS HE2 H 2.92 0.02 1 1697 164 LYS HE3 H 2.92 0.02 1 1698 164 LYS CA C 56.9 0.5 1 1699 164 LYS CB C 34.1 0.5 1 1700 164 LYS CG C 26.3 0.5 1 1701 164 LYS CD C 29.2 0.5 1 1702 164 LYS CE C 41.8 0.5 1 1703 164 LYS N N 115.9 0.5 1 1704 165 GLY H H 7.93 0.02 1 1705 165 GLY HA2 H 3.97 0.02 2 1706 165 GLY HA3 H 4.11 0.02 2 1707 165 GLY CA C 45.6 0.5 1 1708 165 GLY N N 108.0 0.5 1 1709 166 VAL H H 7.79 0.02 1 1710 166 VAL HA H 4.04 0.02 1 1711 166 VAL HB H 2.17 0.02 1 1712 166 VAL HG1 H 1.00 0.02 1 1713 166 VAL HG2 H 1.00 0.02 1 1714 166 VAL CA C 63.3 0.5 1 1715 166 VAL CB C 32.2 0.5 1 1716 166 VAL CG1 C 21.8 0.5 1 1717 166 VAL CG2 C 21.8 0.5 1 1718 166 VAL N N 115.2 0.5 1 1719 167 ILE H H 6.85 0.02 1 1720 167 ILE HA H 4.64 0.02 1 1721 167 ILE HB H 1.86 0.02 1 1722 167 ILE HG12 H 0.81 0.02 2 1723 167 ILE HG13 H 1.30 0.02 2 1724 167 ILE HG2 H 0.95 0.02 1 1725 167 ILE HD1 H 0.85 0.02 1 1726 167 ILE CA C 59.4 0.5 1 1727 167 ILE CB C 40.7 0.5 1 1728 167 ILE CG1 C 25.3 0.5 1 1729 167 ILE CG2 C 18.1 0.5 1 1730 167 ILE CD1 C 14.6 0.5 1 1731 167 ILE N N 112.3 0.5 1 1732 168 GLN H H 8.64 0.02 1 1733 168 GLN HA H 4.83 0.02 1 1734 168 GLN HB2 H 1.92 0.02 2 1735 168 GLN HB3 H 2.09 0.02 2 1736 168 GLN HG2 H 2.32 0.02 2 1737 168 GLN HG3 H 2.35 0.02 2 1738 168 GLN HE21 H 6.76 0.02 2 1739 168 GLN HE22 H 7.47 0.02 2 1740 168 GLN CA C 54.4 0.5 1 1741 168 GLN CB C 31.6 0.5 1 1742 168 GLN CG C 33.7 0.5 1 1743 168 GLN N N 121.6 0.5 1 1744 168 GLN NE2 N 112.3 0.5 1 1745 169 HIS H H 8.65 0.02 1 1746 169 HIS HA H 4.05 0.02 1 1747 169 HIS HB2 H 2.59 0.02 2 1748 169 HIS HB3 H 2.88 0.02 2 1749 169 HIS HD2 H 7.31 0.02 1 1750 169 HIS CA C 57.3 0.5 1 1751 169 HIS CB C 30.1 0.5 1 1752 169 HIS CD2 C 120.5 0.5 1 1753 169 HIS N N 122.1 0.5 1 1754 170 LYS H H 8.48 0.02 1 1755 170 LYS HA H 4.24 0.02 1 1756 170 LYS HB2 H 1.70 0.02 1 1757 170 LYS HB3 H 1.70 0.02 1 1758 170 LYS HG2 H 1.38 0.02 1 1759 170 LYS HG3 H 1.38 0.02 1 1760 170 LYS HD2 H 1.60 0.02 1 1761 170 LYS HD3 H 1.60 0.02 1 1762 170 LYS HE2 H 2.96 0.02 1 1763 170 LYS HE3 H 2.96 0.02 1 1764 170 LYS CA C 56.7 0.5 1 1765 170 LYS CB C 33.5 0.5 1 1766 170 LYS CG C 24.8 0.5 1 1767 170 LYS CD C 29.2 0.5 1 1768 170 LYS CE C 41.8 0.5 1 1769 170 LYS N N 123.6 0.5 1 1770 171 GLU H H 8.55 0.02 1 1771 171 GLU HA H 4.39 0.02 1 1772 171 GLU HB2 H 1.93 0.02 2 1773 171 GLU HB3 H 2.09 0.02 2 1774 171 GLU HG2 H 2.20 0.02 1 1775 171 GLU HG3 H 2.20 0.02 1 1776 171 GLU CA C 55.9 0.5 1 1777 171 GLU CB C 31.0 0.5 1 1778 171 GLU CG C 36.0 0.5 1 1779 171 GLU N N 119.4 0.5 1 1780 172 LYS H H 8.44 0.02 1 1781 172 LYS HA H 4.40 0.02 1 1782 172 LYS HB2 H 1.72 0.02 2 1783 172 LYS HB3 H 1.85 0.02 2 1784 172 LYS HG2 H 1.35 0.02 2 1785 172 LYS HG3 H 1.43 0.02 2 1786 172 LYS HD2 H 1.65 0.02 1 1787 172 LYS HD3 H 1.65 0.02 1 1788 172 LYS HE2 H 2.95 0.02 1 1789 172 LYS HE3 H 2.95 0.02 1 1790 172 LYS CA C 56.3 0.5 1 1791 172 LYS CB C 32.8 0.5 1 1792 172 LYS CG C 24.7 0.5 1 1793 172 LYS CD C 29.1 0.5 1 1794 172 LYS CE C 41.8 0.5 1 1795 172 LYS N N 122.0 0.5 1 1796 173 CYS H H 8.40 0.02 1 1797 173 CYS HA H 4.42 0.02 1 1798 173 CYS HB2 H 2.81 0.02 2 1799 173 CYS HB3 H 2.88 0.02 2 1800 173 CYS CA C 58.6 0.5 1 1801 173 CYS CB C 27.8 0.5 1 1802 173 CYS N N 120.4 0.5 1 1803 174 ASN H H 8.55 0.02 1 1804 174 ASN HA H 4.67 0.02 1 1805 174 ASN HB2 H 2.77 0.02 2 1806 174 ASN HB3 H 2.83 0.02 2 1807 174 ASN HD21 H 7.61 0.02 2 1808 174 ASN HD22 H 6.91 0.02 2 1809 174 ASN CA C 53.2 0.5 1 1810 174 ASN CB C 38.6 0.5 1 1811 174 ASN N N 121.0 0.5 1 1812 174 ASN ND2 N 112.7 0.5 1 1813 175 GLN H H 8.36 0.02 1 1814 175 GLN HA H 4.26 0.02 1 1815 175 GLN HB2 H 1.94 0.02 2 1816 175 GLN HB3 H 2.08 0.02 2 1817 175 GLN HG2 H 2.31 0.02 1 1818 175 GLN HG3 H 2.31 0.02 1 1819 175 GLN HE21 H 7.50 0.02 2 1820 175 GLN HE22 H 6.84 0.02 2 1821 175 GLN CA C 56.0 0.5 1 1822 175 GLN CB C 29.2 0.5 1 1823 175 GLN CG C 33.7 0.5 1 1824 175 GLN N N 120.6 0.5 1 1825 175 GLN NE2 N 112.3 0.5 1 stop_ save_