data_6730 #Corrected using PDB structure: 2BP3A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 85 V HA 4.66 3.84 # 88 S HA 4.06 3.29 # 89 P HA 5.32 4.39 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 54 C CB 29.13 34.37 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 18 T N 132.40 113.14 # 21 V N 122.09 111.80 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.08 0.52 0.76 N/A -0.47 -0.16 # #bmr6730.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6730.str file): #HA CA CB CO N HN #N/A +0.64 +0.64 nan -0.47 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.16 +/-0.21 N/A +/-0.40 +/-0.06 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.827 0.977 0.996 N/A 0.829 0.682 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.149 0.781 0.922 N/A 1.807 0.279 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for Filamin a domain 17 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heikkinen Outi K. . 2 Kilpelainen Ilkka A. . 3 Permi Perttu . . stop_ _BMRB_accession_number 6730 _BMRB_flat_file_name bmr6730.str _Entry_type new _Submission_date 2005-07-14 _Accession_date 2005-07-14 _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" 487 "13C chemical shifts" 371 "15N chemical shifts" 94 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; The structure of the GPIb-filamin A complex ; _Citation_status published _Citation_type journal _PubMed_ID 16293600 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nakamura Fumihiko . . 2 Pudas Regina . . 3 Heikkinen Outi K. . 4 Permi Perttu . . 5 Kilpelainen Ilkka A. . 6 Munday Adam D. . 7 Hartwig John H. . 8 Stossel Thomas P. . 9 Ylanne Jari . . stop_ _Journal_abbreviation Blood _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2005 loop_ _Keyword "Structure of Filamin A domain 17" stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "Human Filamin A domain 17" _Abbreviation_common "Human Filamin A domain 17" loop_ _Mol_system_component_name _Mol_label "Filamin A domain 17" $Filamin_A_domain_17 stop_ _System_molecular_weight 10000 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "all free" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_relation_type _Database_entry_details PDB 2AAV ? ? ? stop_ save_ ######################## # Monomeric polymers # ######################## save_Filamin_A_domain_17 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Filamin A domain 17" _Name_variant "Filamin A (ABP-280, FLNA) domain 17" _Abbreviation_common "Filamin A (ABP-280, FLNA) domain 17" _Mol_thiol_state "all free" loop_ _Biological_function "Actin binding protein" stop_ ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GAMVVNCGHVTAYGPGLTHG VVNKPATFTVNTKDAGEGGL SLAIEGPSKAEISCTDNQDG TCSVSYLPVLPGDYSILVKY NEQHVPGSPFTARVTGDD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 VAL 5 VAL 6 ASN 7 CYS 8 GLY 9 HIS 10 VAL 11 THR 12 ALA 13 TYR 14 GLY 15 PRO 16 GLY 17 LEU 18 THR 19 HIS 20 GLY 21 VAL 22 VAL 23 ASN 24 LYS 25 PRO 26 ALA 27 THR 28 PHE 29 THR 30 VAL 31 ASN 32 THR 33 LYS 34 ASP 35 ALA 36 GLY 37 GLU 38 GLY 39 GLY 40 LEU 41 SER 42 LEU 43 ALA 44 ILE 45 GLU 46 GLY 47 PRO 48 SER 49 LYS 50 ALA 51 GLU 52 ILE 53 SER 54 CYS 55 THR 56 ASP 57 ASN 58 GLN 59 ASP 60 GLY 61 THR 62 CYS 63 SER 64 VAL 65 SER 66 TYR 67 LEU 68 PRO 69 VAL 70 LEU 71 PRO 72 GLY 73 ASP 74 TYR 75 SER 76 ILE 77 LEU 78 VAL 79 LYS 80 TYR 81 ASN 82 GLU 83 GLN 84 HIS 85 VAL 86 PRO 87 GLY 88 SER 89 PRO 90 PHE 91 THR 92 ALA 93 ARG 94 VAL 95 THR 96 GLY 97 ASP 98 ASP stop_ _Sequence_homology_query_date 2006-01-30 _Sequence_homology_query_revised_last_date 2006-01-24 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 2BP3 "A Chain A, Crystal Structure Of Filamin ADomain 17 And Gpib Alpha Cytoplasmic Domain Complex" 101.03 97 99 99 8e-51 DBJ BAB84874.1 "FLJ00119 protein [Homo sapiens]" 6.74 1455 100 100 2e-50 DBJ BAD52435.1 "filamin A [Homo sapiens]" 3.75 2612 100 100 2e-50 DBJ BAD52436.1 "filamin A [Homo sapiens]" 3.74 2620 100 100 2e-50 DBJ BAC03408.1 "FLJ00343 protein [Homo sapiens]" 3.70 2651 100 100 2e-50 EMBL CAI43198.1 "filamin A, alpha (actin binding protein280) [Homo sapiens]" 3.76 2607 100 100 2e-50 EMBL CAI43226.1 "filamin A, alpha (actin binding protein280) [Homo sapiens]" 3.76 2607 100 100 2e-50 EMBL CAI43199.1 "filamin A, alpha (actin binding protein280) [Homo sapiens]" 3.71 2639 100 100 2e-50 EMBL CAI43227.1 "filamin A, alpha (actin binding protein280) [Homo sapiens]" 3.71 2639 100 100 2e-50 EMBL CAA37495.1 "unnamed protein product [Homo sapiens]" 3.70 2647 100 100 2e-50 GenBank AAH14654.1 "FLNA protein [Homo sapiens]" 11.69 838 100 100 2e-50 GenBank AAH67111.1 "FLNA protein [Homo sapiens]" 9.97 983 100 100 2e-50 GenBank AAA92644.1 "filamin [Homo sapiens]" 3.70 2647 100 100 2e-50 REF XP_867555.1 "PREDICTED: similar to Filamin A(Alpha-filamin) (Filamin 1) (Endothelial actin-bindingprotein) (Actin-binding protein 280) (ABP-280) (Nonmusclefilamin) isoform 10 [Canis familiaris]" 3.76 2606 98 99 9e-50 REF XP_867567.1 "PREDICTED: similar to Filamin A(Alpha-filamin) (Filamin 1) (Endothelial actin-bindingprotein) (Actin-binding protein 280) (ABP-280) (Nonmusclefilamin) isoform 11 [Canis familiaris]" 3.75 2614 98 99 9e-50 REF XP_867545.1 "PREDICTED: similar to Filamin A(Alpha-filamin) (Filamin 1) (Endothelial actin-bindingprotein) (Actin-binding protein 280) (ABP-280) (Nonmusclefilamin) isoform 9 [Canis familiaris]" 3.74 2619 98 99 9e-50 REF XP_538205.2 "PREDICTED: similar to Filamin A(Alpha-filamin) (Filamin 1) (Endothelial actin-bindingprotein) (Actin-binding protein 280) (ABP-280) (Nonmusclefilamin) isoform 1 [Canis familiaris]" 3.71 2638 98 99 9e-50 REF NP_001447.1 "filamin 1 (actin-binding protein-280)[Homo sapiens]" 3.70 2647 100 100 2e-50 SWISS-PROT P21333 "FLNA_HUMAN Filamin-A (Alpha-filamin) (Filamin-1)(Endothelial actin-binding protein) (Actin-bindingprotein 280) (ABP-280) (Nonmuscle filamin)" 3.70 2647 100 100 2e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Filamin_A_domain_17 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 $Filamin_A_domain_17 "recombinant technology" "Escherichia 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 $Filamin_A_domain_17 0.3 mM "[U-13C; U-15N]" "Sodium phosphate" 50 mM ? Dithiothreitol 10 mM ? stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.70 0.05 pH temperature 293 2 K "ionic strength" 50 5 mM 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 Water H 1 protons ppm 4.83 direct internal ? ? ? 1.0 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "Filamin A domain 17" 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 3 MET H H 8.60 0.000 . 2 3 MET HA H 4.17 0.000 . 3 3 MET HB2 H 2.19 0.000 . 4 3 MET HG2 H 2.63 0.000 . 5 3 MET HE H 2.17 0.000 . 6 3 MET CA C 55.39 0.000 . 7 3 MET CB C 33.50 0.000 . 8 3 MET CG C 31.07 0.000 . 9 3 MET CE C 16.71 0.000 . 10 3 MET N N 120.38 0.000 . 11 4 VAL H H 8.31 0.000 . 12 4 VAL HA H 3.82 0.000 . 13 4 VAL HB H 2.27 0.000 . 14 4 VAL HG1 H 1.07 0.000 . 15 4 VAL HG2 H 1.07 0.000 . 16 4 VAL CA C 61.64 0.000 . 17 4 VAL CB C 32.78 0.000 . 18 4 VAL CG1 C 19.59 0.000 . 19 4 VAL N N 121.66 0.000 . 20 5 VAL H H 8.31 0.001 . 21 5 VAL HA H 4.26 0.003 . 22 5 VAL HB H 2.13 0.004 . 23 5 VAL HG1 H 0.98 0.013 . 24 5 VAL HG2 H 0.98 0.013 . 25 5 VAL C C nan 0.000 . 26 5 VAL CA C 62.25 0.064 . 27 5 VAL CB C 32.92 0.101 . 28 5 VAL CG1 C 20.85 0.121 . 29 5 VAL N N 121.68 0.021 . 30 6 ASN H H 8.72 0.004 . 31 6 ASN HA H 4.27 0.002 . 32 6 ASN HB2 H 2.97 0.000 . 33 6 ASN C C nan 0.000 . 34 6 ASN CA C 53.32 0.072 . 36 6 ASN N N 122.35 0.080 . 37 7 CYS H H 8.53 0.003 . 38 7 CYS HA H 4.61 0.000 . 39 7 CYS HB2 H 3.02 0.007 . 40 7 CYS C C nan 0.000 . 41 7 CYS CA C 58.60 0.039 . 42 7 CYS CB C 28.23 0.063 . 43 7 CYS N N 119.38 0.040 . 44 8 GLY H H 8.49 0.003 . 45 8 GLY HA2 H 3.97 0.011 . 46 8 GLY C C nan 0.000 . 47 8 GLY CA C 45.33 0.060 . 48 8 GLY N N 110.33 0.074 . 49 9 HIS H H 8.24 0.010 . 50 9 HIS HA H 4.84 0.012 . 51 9 HIS HB2 H 3.24 0.000 . 52 9 HIS HB3 H 3.08 0.000 . 53 9 HIS HD2 H 7.15 0.001 . 54 9 HIS HE1 H 8.21 0.005 . 55 9 HIS C C nan 0.000 . 56 9 HIS CA C 55.40 0.087 . 57 9 HIS CB C 30.68 0.062 . 58 9 HIS CD2 C 44.98 0.000 . 59 9 HIS CE1 C 62.11 0.000 . 60 9 HIS N N 117.36 0.124 . 61 10 VAL H H 8.18 0.006 . 62 10 VAL HA H 4.33 0.005 . 63 10 VAL HB H 1.80 0.011 . 64 10 VAL HG1 H 0.75 0.005 . 65 10 VAL HG2 H 0.36 0.011 . 66 10 VAL C C nan 0.000 . 67 10 VAL CA C 62.71 0.048 . 68 10 VAL CB C 32.76 0.034 . 69 10 VAL CG1 C 21.96 0.000 . 70 10 VAL CG2 C 22.52 0.000 . 71 10 VAL N N 123.43 0.039 . 72 11 THR H H 7.96 0.004 . 73 11 THR HA H 5.04 0.000 . 74 11 THR HB H 4.39 0.009 . 75 11 THR HG2 H 1.28 0.000 . 76 11 THR C C nan 0.000 . 77 11 THR CA C 59.50 0.020 . 78 11 THR CB C 72.80 0.061 . 79 11 THR CG2 C 22.52 0.000 . 80 11 THR N N 115.63 0.031 . 81 12 ALA H H 8.97 0.004 . 82 12 ALA HA H 5.66 0.004 . 83 12 ALA HB H 1.29 0.006 . 85 12 ALA CA C 50.33 0.048 . 87 12 ALA N N 123.22 0.029 . 88 13 TYR H H 8.73 0.004 . 89 13 TYR HA H 4.83 0.000 . 90 13 TYR HB2 H 3.29 0.000 . 91 13 TYR HB3 H 3.00 0.004 . 92 13 TYR HD1 H 6.91 0.003 . 93 13 TYR HE1 H 6.82 0.002 . 94 13 TYR C C nan 0.000 . 95 13 TYR CA C 56.20 0.029 . 96 13 TYR CB C 38.96 0.037 . 97 13 TYR CD1 C 58.98 0.000 . 98 13 TYR CE1 C 42.07 0.000 . 100 14 GLY H H 8.84 0.004 . 101 14 GLY HA2 H 5.13 0.000 . 102 14 GLY HA3 H 4.22 0.000 . 103 14 GLY CA C 44.77 0.013 . 104 14 GLY N N 109.93 0.032 . 105 15 PRO HA H 4.49 0.006 . 106 15 PRO HB2 H 2.48 0.005 . 107 15 PRO HB3 H 2.25 0.002 . 108 15 PRO HG2 H 2.47 0.000 . 109 15 PRO HG3 H 2.21 0.004 . 110 15 PRO HD2 H 3.93 0.000 . 111 15 PRO HD3 H 3.71 0.000 . 112 15 PRO C C nan 0.000 . 113 15 PRO CA C 65.55 0.013 . 114 15 PRO CB C 31.61 0.056 . 115 15 PRO CG C 27.40 0.103 . 116 15 PRO CD C 50.08 0.019 . 117 16 GLY H H 9.12 0.004 . 118 16 GLY HA2 H 4.62 0.000 . 119 16 GLY HA3 H 3.44 0.000 . 120 16 GLY C C nan 0.000 . 121 16 GLY CA C 46.01 0.050 . 122 16 GLY N N 103.25 0.034 . 123 17 LEU H H 7.13 0.004 . 124 17 LEU HA H 3.86 0.005 . 125 17 LEU HB2 H 1.48 0.021 . 126 17 LEU HB3 H 0.99 0.008 . 127 17 LEU HG H 0.58 0.003 . 128 17 LEU HD1 H -0.10 0.005 . 129 17 LEU HD2 H -1.09 0.016 . 130 17 LEU C C nan 0.000 . 131 17 LEU CA C 55.67 0.046 . 132 17 LEU CB C 41.30 0.054 . 133 17 LEU CG C 26.01 0.000 . 134 17 LEU CD1 C 23.62 0.039 . 135 17 LEU CD2 C 19.11 0.039 . 136 17 LEU N N 115.72 0.030 . 137 18 THR H H 7.65 0.004 . 138 18 THR HA H 5.07 0.004 . 139 18 THR HB H 4.39 0.005 . 140 18 THR HG2 H 1.36 0.003 . 141 18 THR C C nan 0.000 . 142 18 THR CA C 62.00 0.058 . 144 18 THR CG2 C 22.24 0.067 . 145 18 THR N N 132.40 0.066 . 146 19 HIS H H 8.61 0.004 . 147 19 HIS HA H 5.69 0.008 . 148 19 HIS HB2 H 3.41 0.000 . 149 19 HIS HB3 H 3.30 0.000 . 150 19 HIS HD2 H 7.36 0.000 . 151 19 HIS HE1 H 8.38 0.005 . 152 19 HIS C C nan 0.000 . 153 19 HIS CA C 55.68 0.044 . 154 19 HIS CB C 32.45 0.086 . 155 19 HIS CD2 C 45.51 0.000 . 156 19 HIS CE1 C 61.81 0.000 . 157 19 HIS N N 121.74 0.046 . 158 20 GLY H H 7.89 0.005 . 159 20 GLY HA2 H 4.30 0.007 . 160 20 GLY HA3 H 3.70 0.001 . 161 20 GLY C C nan 0.000 . 162 20 GLY CA C 44.58 0.025 . 163 20 GLY N N 106.28 0.035 . 164 21 VAL H H 9.48 0.003 . 165 21 VAL HA H 4.85 0.000 . 166 21 VAL HB H 1.72 0.015 . 167 21 VAL HG1 H 0.95 0.000 . 168 21 VAL HG2 H 1.38 0.000 . 169 21 VAL C C nan 0.000 . 170 21 VAL CA C 60.64 0.046 . 171 21 VAL CB C 35.46 0.058 . 172 21 VAL CG1 C 21.11 0.000 . 173 21 VAL N N 122.09 0.047 . 174 22 VAL H H 7.91 0.003 . 175 22 VAL HA H 3.39 0.006 . 176 22 VAL HB H 1.84 0.004 . 177 22 VAL HG1 H 0.82 0.000 . 178 22 VAL HG2 H 0.91 0.000 . 180 22 VAL CA C 63.65 0.019 . 181 22 VAL CB C 32.14 0.053 . 182 22 VAL CG1 C 21.29 0.000 . 183 22 VAL CG2 C 22.06 0.000 . 184 22 VAL N N 121.19 0.037 . 185 23 ASN H H 8.95 0.003 . 186 23 ASN HA H 4.12 0.001 . 187 23 ASN HB2 H 3.10 0.000 . 188 23 ASN HB3 H 3.07 0.000 . 189 23 ASN HD21 H 7.71 0.000 . 190 23 ASN HD22 H 6.87 0.000 . 191 23 ASN C C nan 0.000 . 192 23 ASN CA C 55.27 0.052 . 193 23 ASN CB C 37.22 0.037 . 195 23 ASN ND2 N 113.56 0.005 . 196 24 LYS H H 8.16 0.004 . 197 24 LYS HA H 4.85 0.004 . 198 24 LYS HB2 H 1.72 0.004 . 199 24 LYS HB3 H 1.68 0.000 . 200 24 LYS HG2 H 1.41 0.002 . 201 24 LYS HG3 H 1.34 0.003 . 202 24 LYS HD2 H 1.70 0.000 . 203 24 LYS HD3 H 1.58 0.000 . 204 24 LYS HE2 H 3.01 0.000 . 205 24 LYS HE3 H 2.99 0.000 . 206 24 LYS CA C 53.07 0.109 . 207 24 LYS CB C 33.91 0.047 . 208 24 LYS CG C 24.92 0.017 . 209 24 LYS CD C 29.05 0.001 . 210 24 LYS CE C 42.39 0.000 . 211 24 LYS N N 119.96 0.046 . 212 25 PRO HA H 4.40 0.009 . 213 25 PRO HB2 H 2.04 0.003 . 214 25 PRO HB3 H 1.68 0.002 . 215 25 PRO HG2 H 2.08 0.000 . 216 25 PRO HG3 H 1.90 0.000 . 217 25 PRO HD2 H 3.70 0.000 . 218 25 PRO HD3 H 3.60 0.000 . 219 25 PRO C C nan 0.000 . 220 25 PRO CA C 63.02 0.039 . 221 25 PRO CB C 31.48 0.084 . 222 25 PRO CG C 27.70 0.034 . 223 25 PRO CD C 50.10 0.062 . 224 26 ALA H H 8.95 0.004 . 225 26 ALA HA H 4.78 0.006 . 226 26 ALA HB H 0.68 0.004 . 227 26 ALA C C nan 0.000 . 228 26 ALA CA C 50.56 0.043 . 229 26 ALA CB C 19.28 0.087 . 230 26 ALA N N 131.18 0.041 . 231 27 THR H H 8.34 0.004 . 232 27 THR HA H 5.68 0.010 . 233 27 THR HB H 4.20 0.009 . 234 27 THR HG2 H 1.08 0.000 . 235 27 THR C C nan 0.000 . 236 27 THR CA C 60.09 0.020 . 237 27 THR CB C 72.16 0.046 . 238 27 THR CG2 C 20.77 0.000 . 239 27 THR N N 110.92 0.031 . 240 28 PHE H H 8.95 0.004 . 241 28 PHE HA H 5.07 0.000 . 242 28 PHE HB2 H 2.89 0.000 . 243 28 PHE HD1 H 6.68 0.001 . 244 28 PHE HE1 H 6.78 0.001 . 245 28 PHE HZ H 6.85 0.005 . 246 28 PHE C C nan 0.000 . 247 28 PHE CA C 57.08 0.028 . 248 28 PHE CB C 39.65 0.021 . 249 28 PHE CD1 C 57.22 0.000 . 250 28 PHE CE1 C 54.21 0.000 . 251 28 PHE CZ C 54.78 0.000 . 252 28 PHE N N 116.27 0.030 . 253 29 THR H H 9.34 0.005 . 254 29 THR HA H 5.12 0.000 . 255 29 THR HB H 3.19 0.010 . 256 29 THR HG2 H 1.15 0.000 . 257 29 THR C C nan 0.000 . 258 29 THR CA C 61.81 0.028 . 259 29 THR CB C 71.42 0.051 . 260 29 THR CG2 C 21.91 0.000 . 261 29 THR N N 117.76 0.037 . 262 30 VAL H H 8.90 0.004 . 263 30 VAL HA H 4.86 0.000 . 264 30 VAL HB H 1.92 0.012 . 265 30 VAL HG1 H 1.04 0.000 . 266 30 VAL HG2 H 0.91 0.000 . 267 30 VAL C C nan 0.000 . 268 30 VAL CA C 60.91 0.032 . 269 30 VAL CB C 34.06 0.028 . 270 30 VAL CG1 C 21.92 0.000 . 271 30 VAL CG2 C 22.12 0.000 . 272 30 VAL N N 122.97 0.039 . 273 31 ASN H H 9.49 0.004 . 274 31 ASN HA H 5.23 0.005 . 275 31 ASN HB2 H 3.56 0.007 . 276 31 ASN HB3 H 2.83 0.001 . 277 31 ASN HD21 H 7.46 0.000 . 278 31 ASN HD22 H 6.87 0.000 . 279 31 ASN C C nan 0.000 . 280 31 ASN CA C 52.47 0.074 . 281 31 ASN CB C 39.67 0.047 . 282 31 ASN N N 127.00 0.054 . 283 31 ASN ND2 N 111.25 0.001 . 284 32 THR H H 8.76 0.010 . 285 32 THR HA H 4.33 0.000 . 286 32 THR HB H 4.42 0.030 . 287 32 THR HG2 H 1.05 0.000 . 288 32 THR C C nan 0.000 . 289 32 THR CA C 60.69 0.075 . 290 32 THR CB C 68.34 0.066 . 291 32 THR CG2 C 21.84 0.000 . 292 32 THR N N 115.11 0.044 . 293 33 LYS H H 8.23 0.004 . 294 33 LYS HA H 4.06 0.012 . 295 33 LYS HB2 H 1.96 0.000 . 296 33 LYS HB3 H 1.93 0.000 . 297 33 LYS HG2 H 1.56 0.009 . 298 33 LYS HD2 H 1.76 0.000 . 299 33 LYS HE2 H 3.09 0.000 . 300 33 LYS HE3 H 3.05 0.000 . 301 33 LYS C C nan 0.000 . 302 33 LYS CA C 59.36 0.058 . 303 33 LYS CB C 32.92 0.043 . 304 33 LYS CG C 24.87 0.043 . 305 33 LYS CD C 29.35 0.005 . 306 33 LYS CE C 42.21 0.013 . 307 33 LYS N N 124.63 0.034 . 308 34 ASP H H 8.88 0.009 . 309 34 ASP HA H 4.76 0.000 . 310 34 ASP HB2 H 2.90 0.008 . 311 34 ASP HB3 H 2.55 0.002 . 312 34 ASP C C nan 0.000 . 313 34 ASP CA C 54.57 0.056 . 315 34 ASP N N 117.99 0.040 . 316 35 ALA H H 7.72 0.010 . 317 35 ALA HA H 4.11 0.008 . 318 35 ALA HB H 1.04 0.000 . 319 35 ALA C C nan 0.000 . 320 35 ALA CA C 52.74 0.035 . 321 35 ALA CB C 20.36 0.098 . 322 35 ALA N N 121.42 0.073 . 323 36 GLY H H 8.33 0.018 . 324 36 GLY HA2 H 4.16 0.000 . 325 36 GLY HA3 H 4.03 0.000 . 326 36 GLY C C nan 0.000 . 327 36 GLY CA C 44.55 0.029 . 328 36 GLY N N 107.07 0.028 . 329 37 GLU H H 8.71 0.009 . 330 37 GLU HA H 4.37 0.008 . 331 37 GLU HB2 H 2.09 0.000 . 332 37 GLU HB3 H 2.04 0.000 . 333 37 GLU HG2 H 2.34 0.003 . 334 37 GLU C C nan 0.000 . 335 37 GLU CA C 57.06 0.046 . 337 37 GLU CG C 36.13 0.053 . 338 37 GLU N N 121.99 0.032 . 339 38 GLY H H 8.37 0.003 . 340 38 GLY HA2 H 3.98 0.000 . 341 38 GLY HA3 H 3.82 0.005 . 342 38 GLY C C nan 0.000 . 343 38 GLY CA C 45.40 0.023 . 344 38 GLY N N 110.10 0.043 . 345 39 GLY H H 7.63 0.004 . 346 39 GLY HA2 H 4.26 0.011 . 347 39 GLY HA3 H 3.53 0.003 . 348 39 GLY C C nan 0.000 . 349 39 GLY CA C 44.49 0.083 . 350 39 GLY N N 104.57 0.043 . 351 40 LEU H H 8.67 0.006 . 352 40 LEU HA H 5.16 0.000 . 353 40 LEU HB2 H 1.94 0.003 . 354 40 LEU HB3 H 1.56 0.012 . 355 40 LEU HG H 1.60 0.003 . 356 40 LEU HD1 H 0.96 0.006 . 357 40 LEU HD2 H 1.07 0.005 . 359 40 LEU CA C 54.36 0.050 . 360 40 LEU CB C 44.43 0.053 . 361 40 LEU CG C 27.58 0.000 . 362 40 LEU CD1 C 26.36 0.074 . 363 40 LEU CD2 C 24.62 0.044 . 364 40 LEU N N 125.66 0.069 . 365 41 SER H H 9.40 0.004 . 366 41 SER HA H 4.87 0.000 . 367 41 SER HB2 H 3.76 0.000 . 368 41 SER HB3 H 3.68 0.001 . 369 41 SER HG H 8.50 0.000 . 370 41 SER C C nan 0.000 . 371 41 SER CA C 57.08 0.040 . 372 41 SER CB C 65.41 0.060 . 373 41 SER N N 121.79 0.039 . 374 42 LEU H H 8.55 0.065 . 375 42 LEU HA H 5.47 0.007 . 376 42 LEU HB2 H 1.82 0.005 . 377 42 LEU HB3 H 1.31 0.003 . 378 42 LEU HG H 0.96 0.008 . 379 42 LEU HD1 H 1.68 0.000 . 380 42 LEU HD2 H 1.13 0.000 . 381 42 LEU CA C 52.98 0.064 . 382 42 LEU CB C 46.75 0.036 . 383 42 LEU CG C 27.09 0.013 . 384 42 LEU CD1 C 27.38 0.000 . 385 42 LEU CD2 C 26.08 0.017 . 386 42 LEU N N 124.52 0.352 . 387 43 ALA H H 8.73 0.005 . 388 43 ALA HA H 4.65 0.007 . 389 43 ALA HB H 1.49 0.005 . 390 43 ALA C C nan 0.000 . 391 43 ALA CA C 51.99 0.074 . 392 43 ALA CB C 22.68 0.100 . 393 43 ALA N N 123.57 0.051 . 394 44 ILE H H 8.76 0.003 . 395 44 ILE HA H 5.36 0.000 . 396 44 ILE HB H 1.64 0.004 . 397 44 ILE HG12 H 1.44 0.023 . 398 44 ILE HG13 H 1.04 0.012 . 399 44 ILE HG2 H 0.84 0.010 . 400 44 ILE HD1 H 0.16 0.012 . 402 44 ILE CA C 59.65 0.021 . 404 44 ILE CG1 C 28.20 0.063 . 405 44 ILE CG2 C 17.32 0.083 . 406 44 ILE CD1 C 13.88 0.024 . 407 44 ILE N N 119.80 0.040 . 408 45 GLU H H 9.33 0.005 . 409 45 GLU HA H 4.95 0.000 . 410 45 GLU HB2 H 2.08 0.000 . 411 45 GLU HB3 H 1.89 0.003 . 412 45 GLU HG2 H 2.24 0.004 . 413 45 GLU C C nan 0.000 . 414 45 GLU CA C 54.13 0.040 . 415 45 GLU CB C 32.56 0.051 . 416 45 GLU CG C 35.69 0.092 . 418 46 GLY H H 8.51 0.003 . 419 46 GLY HA2 H 4.03 0.000 . 420 46 GLY HA3 H 3.70 0.000 . 421 46 GLY CA C 45.61 0.011 . 422 46 GLY N N 110.91 0.032 . 423 47 PRO HA H 4.31 0.003 . 424 47 PRO HB2 H 2.33 0.004 . 425 47 PRO HB3 H 1.85 0.000 . 426 47 PRO HG2 H 1.87 0.000 . 427 47 PRO HG3 H 1.70 0.001 . 428 47 PRO HD2 H 3.02 0.008 . 429 47 PRO HD3 H 1.87 0.005 . 430 47 PRO C C nan 0.000 . 431 47 PRO CA C 64.09 0.078 . 432 47 PRO CB C 32.28 0.087 . 433 47 PRO CG C 26.76 0.080 . 434 47 PRO CD C 48.93 0.059 . 435 48 SER H H 7.14 0.003 . 436 48 SER HA H 4.64 0.000 . 437 48 SER HB2 H 3.98 0.008 . 438 48 SER HB3 H 3.74 0.003 . 440 48 SER CA C 56.46 0.094 . 441 48 SER CB C 66.47 0.048 . 442 48 SER N N 108.02 0.030 . 443 49 LYS H H 8.62 0.004 . 444 49 LYS HA H 4.43 0.006 . 445 49 LYS HB2 H 1.91 0.000 . 446 49 LYS HB3 H 1.86 0.000 . 447 49 LYS HG2 H 1.56 0.000 . 448 49 LYS HG3 H 1.43 0.000 . 449 49 LYS HD2 H 1.80 0.008 . 450 49 LYS HZ H 3.10 0.000 . 451 49 LYS C C nan 0.000 . 452 49 LYS CA C 56.60 0.022 . 453 49 LYS CB C 31.81 0.049 . 454 49 LYS CG C 24.81 0.030 . 455 49 LYS CD C 29.16 0.065 . 456 49 LYS CE C 42.25 0.000 . 457 49 LYS N N 123.18 0.035 . 458 50 ALA H H 8.51 0.003 . 459 50 ALA HA H 4.72 0.011 . 460 50 ALA HB H 1.25 0.005 . 461 50 ALA CA C 50.96 0.063 . 462 50 ALA CB C 20.39 0.060 . 463 50 ALA N N 130.15 0.039 . 464 51 GLU H H 8.73 0.002 . 465 51 GLU HA H 4.28 0.005 . 466 51 GLU HB2 H 2.04 0.000 . 467 51 GLU HB3 H 1.99 0.002 . 468 51 GLU HG2 H 2.41 0.000 . 469 51 GLU HG3 H 2.30 0.000 . 470 51 GLU C C nan 0.000 . 471 51 GLU CA C 56.96 0.037 . 472 51 GLU CB C 30.38 0.059 . 473 51 GLU CG C 36.11 0.068 . 474 51 GLU N N 123.45 0.027 . 475 52 ILE H H 8.75 0.003 . 476 52 ILE HA H 4.89 0.000 . 477 52 ILE HB H 1.67 0.001 . 478 52 ILE HG12 H 1.88 0.001 . 479 52 ILE HG13 H 0.81 0.000 . 480 52 ILE HG2 H 0.84 0.015 . 481 52 ILE HD1 H 0.84 0.012 . 482 52 ILE C C nan 0.000 . 483 52 ILE CA C 60.60 0.052 . 484 52 ILE CB C 41.37 0.051 . 485 52 ILE CG1 C 28.48 0.091 . 486 52 ILE CG2 C 17.34 0.047 . 487 52 ILE CD1 C 14.22 0.079 . 488 52 ILE N N 125.14 0.041 . 489 53 SER H H 9.36 0.003 . 490 53 SER HA H 4.82 0.000 . 491 53 SER HB2 H 3.78 0.000 . 492 53 SER HB3 H 3.74 0.000 . 493 53 SER C C nan 0.000 . 494 53 SER CA C 57.00 0.131 . 495 53 SER CB C 65.00 0.062 . 496 53 SER N N 122.95 0.039 . 497 54 CYS H H 8.89 0.004 . 498 54 CYS HA H 5.20 0.006 . 499 54 CYS HB2 H 2.83 0.005 . 500 54 CYS HB3 H 2.50 0.012 . 502 54 CYS CA C 57.20 0.041 . 503 54 CYS CB C 29.01 0.072 . 504 54 CYS N N 124.37 0.030 . 505 55 THR H H 9.01 0.006 . 506 55 THR HA H 4.53 0.004 . 507 55 THR HB H 4.00 0.006 . 508 55 THR HG2 H 1.17 0.002 . 510 55 THR CA C 61.35 0.047 . 511 55 THR CB C 71.38 0.048 . 512 55 THR CG2 C 21.29 0.023 . 513 55 THR N N 123.60 0.037 . 514 56 ASP H H 8.99 0.004 . 515 56 ASP HA H 4.76 0.000 . 516 56 ASP HB2 H 2.92 0.007 . 517 56 ASP HB3 H 2.65 0.000 . 518 56 ASP CA C 54.26 0.008 . 519 56 ASP CB C 41.00 0.166 . 520 56 ASP N N 126.82 0.039 . 521 57 ASN H H 8.79 0.000 . 522 57 ASN HA H 4.53 0.000 . 523 57 ASN HB2 H 2.81 0.000 . 524 57 ASN HB3 H 3.07 0.000 . 525 57 ASN HD21 H 7.51 0.000 . 526 57 ASN HD22 H 7.31 0.000 . 527 57 ASN CA C 55.28 0.000 . 528 57 ASN CB C 38.94 0.000 . 529 57 ASN N N 124.56 0.000 . 530 57 ASN ND2 N 114.82 0.001 . 531 58 GLN H H 9.48 0.000 . 532 58 GLN HA H 4.08 0.009 . 533 58 GLN HB2 H 2.37 0.000 . 534 58 GLN HG2 H 2.33 0.000 . 535 58 GLN HG3 H 2.26 0.000 . 536 58 GLN HE21 H 7.58 0.000 . 537 58 GLN HE22 H 6.92 0.000 . 538 58 GLN CA C 57.72 0.032 . 540 58 GLN CG C 34.13 0.001 . 542 58 GLN NE2 N 112.90 0.000 . 543 59 ASP H H 7.96 0.004 . 544 59 ASP HA H 4.78 0.008 . 545 59 ASP HB2 H 3.11 0.000 . 546 59 ASP HB3 H 2.49 0.000 . 547 59 ASP CA C 52.50 0.000 . 548 59 ASP CB C 41.06 0.002 . 549 59 ASP N N 117.38 0.016 . 550 60 GLY H H 8.77 0.000 . 551 60 GLY HA2 H 4.36 0.000 . 552 60 GLY HA3 H 3.71 0.007 . 553 60 GLY C C nan 0.000 . 554 60 GLY CA C 45.28 0.081 . 555 61 THR H H 8.15 0.004 . 556 61 THR HA H 5.60 0.000 . 557 61 THR HB H 4.12 0.001 . 558 61 THR HG2 H 1.19 0.000 . 559 61 THR C C nan 0.000 . 560 61 THR CA C 59.93 0.049 . 561 61 THR CB C 73.40 0.055 . 562 61 THR CG2 C 21.50 0.000 . 563 61 THR N N 109.40 0.039 . 564 62 CYS H H 9.14 0.004 . 565 62 CYS HA H 5.43 0.011 . 566 62 CYS HB2 H 2.76 0.000 . 567 62 CYS HB3 H 2.71 0.000 . 568 62 CYS C C nan 0.000 . 569 62 CYS CA C 56.77 0.066 . 570 62 CYS CB C 30.69 0.090 . 571 62 CYS N N 117.02 0.044 . 572 63 SER H H 9.19 0.004 . 573 63 SER HA H 4.86 0.000 . 574 63 SER HB2 H 3.99 0.000 . 575 63 SER HB3 H 3.77 0.015 . 576 63 SER C C nan 0.000 . 577 63 SER CA C 58.03 0.075 . 578 63 SER CB C 63.97 0.059 . 579 63 SER N N 120.88 0.034 . 580 64 VAL H H 9.05 0.003 . 581 64 VAL HA H 4.64 0.000 . 582 64 VAL HB H 0.11 0.005 . 583 64 VAL HG1 H 0.55 0.000 . 584 64 VAL HG2 H 0.53 0.000 . 585 64 VAL C C nan 0.000 . 586 64 VAL CA C 60.59 0.068 . 587 64 VAL CB C 32.63 0.073 . 588 64 VAL CG1 C 23.30 0.086 . 589 64 VAL CG2 C 21.95 0.055 . 590 64 VAL N N 128.79 0.036 . 591 65 SER H H 8.77 0.005 . 592 65 SER HA H 5.62 0.021 . 593 65 SER HB2 H 3.58 0.000 . 594 65 SER HB3 H 3.47 0.000 . 596 65 SER CA C 55.99 0.029 . 597 65 SER CB C 66.01 0.054 . 598 65 SER N N 120.37 0.050 . 599 66 TYR H H 9.09 0.004 . 600 66 TYR HA H 5.80 0.010 . 601 66 TYR HB2 H 2.65 0.000 . 602 66 TYR HB3 H 2.58 0.000 . 603 66 TYR HD1 H 6.91 0.003 . 604 66 TYR HE1 H 6.64 0.002 . 605 66 TYR C C nan 0.000 . 606 66 TYR CA C 55.12 0.053 . 607 66 TYR CB C 42.21 0.056 . 608 66 TYR CD1 C 58.98 0.000 . 609 66 TYR CE1 C 42.94 0.000 . 611 67 LEU H H 7.58 0.004 . 612 67 LEU HA H 5.04 0.000 . 613 67 LEU HB2 H 1.97 0.009 . 614 67 LEU HB3 H 1.25 0.008 . 615 67 LEU HG H 1.31 0.000 . 616 67 LEU HD1 H 0.73 0.000 . 617 67 LEU HD2 H 0.55 0.000 . 618 67 LEU CA C 50.33 0.024 . 619 67 LEU CB C 43.17 0.098 . 620 67 LEU CG C 27.57 0.000 . 621 67 LEU CD1 C 24.82 0.000 . 622 67 LEU CD2 C 23.39 0.000 . 623 67 LEU N N 121.84 0.038 . 624 68 PRO HA H 4.70 0.000 . 625 68 PRO HB2 H 1.70 0.026 . 626 68 PRO HB3 H 1.29 0.004 . 627 68 PRO HG2 H 2.23 0.000 . 628 68 PRO HG3 H 1.58 0.000 . 629 68 PRO HD2 H 4.20 0.000 . 630 68 PRO HD3 H 3.53 0.000 . 632 68 PRO CA C 61.71 0.044 . 633 68 PRO CB C 32.47 0.048 . 634 68 PRO CG C 26.75 0.089 . 635 68 PRO CD C 50.12 0.003 . 636 69 VAL H H 8.51 0.004 . 637 69 VAL HA H 4.55 0.011 . 638 69 VAL HB H 2.47 0.006 . 639 69 VAL HG1 H 1.00 0.002 . 640 69 VAL HG2 H 1.00 0.000 . 641 69 VAL C C nan 0.000 . 642 69 VAL CA C 61.73 0.042 . 643 69 VAL CB C 32.38 0.070 . 644 69 VAL CG1 C 21.23 0.009 . 645 69 VAL CG2 C 19.19 0.100 . 647 70 LEU H H 7.01 0.004 . 648 70 LEU HA H 4.97 0.001 . 649 70 LEU HB2 H 1.66 0.000 . 650 70 LEU HB3 H 1.39 0.000 . 651 70 LEU HG H 1.71 0.000 . 652 70 LEU HD1 H 0.99 0.000 . 653 70 LEU HD2 H 1.11 0.000 . 654 70 LEU CA C 51.92 0.025 . 656 70 LEU CG C 27.30 0.000 . 657 70 LEU CD1 C 25.50 0.000 . 658 70 LEU CD2 C 23.54 0.000 . 659 70 LEU N N 118.93 0.037 . 660 71 PRO HA H 4.37 0.000 . 661 71 PRO HB2 H 2.23 0.000 . 662 71 PRO HB3 H 2.16 0.000 . 663 71 PRO HG2 H 2.15 0.000 . 664 71 PRO HG3 H 2.00 0.000 . 665 71 PRO HD2 H 3.85 0.000 . 666 71 PRO HD3 H 3.75 0.000 . 667 71 PRO C C nan 0.000 . 668 71 PRO CA C 62.75 0.053 . 669 71 PRO CB C 32.49 0.020 . 670 71 PRO CG C 26.90 0.084 . 671 71 PRO CD C 50.78 0.053 . 672 72 GLY H H 8.88 0.003 . 673 72 GLY HA2 H 4.50 0.010 . 674 72 GLY HA3 H 3.87 0.013 . 675 72 GLY C C nan 0.000 . 676 72 GLY CA C 44.29 0.038 . 677 72 GLY N N 105.96 0.037 . 678 73 ASP H H 8.40 0.003 . 679 73 ASP HA H 5.66 0.000 . 680 73 ASP HB2 H 2.49 0.007 . 681 73 ASP HB3 H 2.35 0.023 . 682 73 ASP C C nan 0.000 . 683 73 ASP CA C 53.59 0.028 . 684 73 ASP CB C 41.14 0.157 . 685 73 ASP N N 120.52 0.030 . 686 74 TYR H H 9.67 0.003 . 687 74 TYR HA H 4.84 0.006 . 688 74 TYR HB2 H 2.87 0.000 . 689 74 TYR HB3 H 2.51 0.008 . 690 74 TYR HD1 H 7.16 0.001 . 691 74 TYR HE1 H 6.94 0.002 . 692 74 TYR HH H 10.15 0.000 . 693 74 TYR C C nan 0.000 . 694 74 TYR CA C 56.72 0.070 . 695 74 TYR CB C 40.06 0.066 . 696 74 TYR CD1 C 58.55 0.000 . 697 74 TYR CE1 C 41.07 0.000 . 698 74 TYR N N 123.87 0.035 . 699 75 SER H H 9.27 0.003 . 700 75 SER HA H 5.43 0.010 . 701 75 SER HB2 H 3.77 0.010 . 702 75 SER HG H 9.51 0.000 . 703 75 SER C C nan 0.000 . 704 75 SER CA C 56.70 0.038 . 705 75 SER CB C 64.36 0.050 . 706 75 SER N N 118.16 0.032 . 707 76 ILE H H 9.54 0.004 . 708 76 ILE HA H 4.56 0.003 . 709 76 ILE HB H 1.86 0.000 . 710 76 ILE HG12 H 1.30 0.000 . 711 76 ILE HG13 H 0.67 0.001 . 712 76 ILE HG2 H 0.58 0.001 . 713 76 ILE HD1 H 0.61 0.008 . 715 76 ILE CA C 60.95 0.024 . 716 76 ILE CB C 39.33 0.023 . 717 76 ILE CG1 C 27.63 0.059 . 718 76 ILE CG2 C 17.74 0.057 . 719 76 ILE CD1 C 15.21 0.003 . 720 76 ILE N N 127.22 0.035 . 721 77 LEU H H 9.43 0.005 . 722 77 LEU HA H 4.80 0.000 . 723 77 LEU HB2 H 1.91 0.015 . 724 77 LEU HB3 H 1.38 0.005 . 725 77 LEU HG H 1.68 0.001 . 726 77 LEU HD1 H 0.94 0.000 . 727 77 LEU HD2 H 0.89 0.006 . 728 77 LEU C C nan 0.000 . 729 77 LEU CA C 55.68 0.036 . 730 77 LEU CB C 42.41 0.046 . 731 77 LEU CG C 30.20 0.000 . 732 77 LEU CD1 C 26.97 0.000 . 733 77 LEU CD2 C 24.74 0.069 . 734 77 LEU N N 129.63 0.039 . 735 78 VAL H H 9.42 0.006 . 736 78 VAL HA H 4.70 0.012 . 737 78 VAL HB H 2.33 0.005 . 738 78 VAL HG1 H 0.97 0.001 . 739 78 VAL HG2 H 0.96 0.001 . 740 78 VAL CA C 61.36 0.061 . 741 78 VAL CB C 33.35 0.056 . 742 78 VAL CG1 C 21.83 0.048 . 743 78 VAL CG2 C 20.74 0.000 . 744 78 VAL N N 126.08 0.037 . 745 79 LYS H H 8.73 0.005 . 746 79 LYS HA H 5.17 0.000 . 747 79 LYS HB2 H 1.59 0.000 . 748 79 LYS HB3 H 1.01 0.000 . 749 79 LYS HG2 H 0.92 0.000 . 750 79 LYS HG3 H 0.27 0.005 . 751 79 LYS HD2 H 1.15 0.005 . 752 79 LYS HD3 H 0.97 0.002 . 753 79 LYS HE2 H 2.18 0.004 . 754 79 LYS HE3 H 2.03 0.005 . 755 79 LYS C C nan 0.000 . 756 79 LYS CA C 53.89 0.030 . 757 79 LYS CB C 36.94 0.018 . 758 79 LYS CG C 24.40 0.052 . 759 79 LYS CD C 29.66 0.051 . 760 79 LYS CE C 41.30 0.001 . 761 79 LYS N N 123.47 0.022 . 762 80 TYR H H 8.97 0.008 . 763 80 TYR HA H 5.20 0.006 . 764 80 TYR HB2 H 3.10 0.000 . 765 80 TYR HB3 H 2.45 0.000 . 766 80 TYR HD1 H 6.87 0.001 . 767 80 TYR HE1 H 6.64 0.002 . 768 80 TYR HH H 8.26 0.000 . 769 80 TYR C C nan 0.000 . 770 80 TYR CA C 56.87 0.081 . 771 80 TYR CB C 42.29 0.056 . 772 80 TYR CD1 C 57.18 0.000 . 773 80 TYR CE1 C 42.94 0.000 . 774 80 TYR N N 120.92 0.061 . 775 81 ASN H H 8.93 0.004 . 776 81 ASN HA H 4.49 0.012 . 777 81 ASN HB2 H 3.21 0.007 . 778 81 ASN HB3 H 2.74 0.009 . 779 81 ASN HD21 H 7.60 0.000 . 780 81 ASN HD22 H 6.92 0.000 . 781 81 ASN C C nan 0.000 . 782 81 ASN CA C 54.47 0.021 . 783 81 ASN CB C 37.04 0.013 . 784 81 ASN N N 128.48 0.032 . 785 81 ASN ND2 N 111.77 0.001 . 786 82 GLU H H 8.94 0.006 . 787 82 GLU HA H 3.54 0.013 . 788 82 GLU HB2 H 2.26 0.010 . 789 82 GLU HG2 H 2.07 0.003 . 790 82 GLU C C nan 0.000 . 791 82 GLU CA C 57.77 0.056 . 792 82 GLU CB C 27.00 0.051 . 793 82 GLU CG C 36.09 0.069 . 794 82 GLU N N 106.40 0.040 . 795 83 GLN H H 7.63 0.004 . 796 83 GLN HA H 4.80 0.000 . 797 83 GLN HB2 H 2.26 0.000 . 798 83 GLN HB3 H 2.10 0.000 . 799 83 GLN HG2 H 2.52 0.005 . 800 83 GLN HG3 H 2.49 0.023 . 802 83 GLN CA C 53.65 0.039 . 803 83 GLN CB C 30.98 0.053 . 804 83 GLN CG C 33.22 0.067 . 805 83 GLN N N 118.52 0.057 . 806 84 HIS H H 8.97 0.006 . 807 84 HIS HA H 4.57 0.007 . 808 84 HIS HB2 H 3.23 0.000 . 809 84 HIS HB3 H 2.93 0.004 . 810 84 HIS HD2 H 7.23 0.002 . 811 84 HIS HE1 H 7.34 0.001 . 812 84 HIS C C nan 0.000 . 813 84 HIS CA C 58.91 0.042 . 814 84 HIS CB C 32.04 0.050 . 815 84 HIS CD2 C 43.09 0.000 . 816 84 HIS CE1 C 61.06 0.000 . 818 85 VAL H H 8.62 0.008 . 819 85 VAL HA H 4.74 0.000 . 820 85 VAL HB H 2.70 0.008 . 821 85 VAL HG1 H 1.10 0.002 . 822 85 VAL HG2 H 1.02 0.002 . 823 85 VAL CA C 59.99 0.016 . 825 85 VAL CG1 C 18.67 0.000 . 826 85 VAL CG2 C 21.55 0.000 . 827 85 VAL N N 120.14 0.041 . 828 86 PRO HA H 4.31 0.000 . 829 86 PRO HB2 H 2.37 0.014 . 830 86 PRO HB3 H 2.08 0.009 . 831 86 PRO HG2 H 2.15 0.000 . 832 86 PRO HG3 H 2.05 0.000 . 833 86 PRO HD2 H 4.07 0.000 . 834 86 PRO HD3 H 3.97 0.000 . 836 86 PRO CA C 65.32 0.069 . 837 86 PRO CB C 31.14 0.089 . 838 86 PRO CG C 28.27 0.021 . 839 86 PRO CD C 50.51 0.047 . 840 87 GLY H H 8.39 0.005 . 841 87 GLY HA2 H 4.23 0.003 . 842 87 GLY HA3 H 3.21 0.004 . 843 87 GLY C C nan 0.000 . 844 87 GLY CA C 44.76 0.058 . 846 88 SER H H 7.80 0.003 . 847 88 SER HA H 4.13 0.001 . 848 88 SER HB2 H 4.51 0.000 . 849 88 SER HB3 H 3.80 0.000 . 850 88 SER HG H 999.00 0.000 . 851 88 SER CA C 54.80 0.014 . 852 88 SER CB C 62.43 0.039 . 853 88 SER N N 113.00 0.039 . 854 89 PRO HA H 5.39 0.006 . 855 89 PRO HB2 H 2.00 0.000 . 856 89 PRO HB3 H 1.96 0.000 . 857 89 PRO HG2 H 1.94 0.007 . 858 89 PRO HG3 H 1.73 0.000 . 859 89 PRO HD2 H 3.27 0.004 . 860 89 PRO HD3 H 2.47 0.006 . 861 89 PRO C C nan 0.000 . 862 89 PRO CA C 62.26 0.046 . 863 89 PRO CB C 33.85 0.059 . 864 89 PRO CG C 25.00 0.085 . 865 89 PRO CD C 50.02 0.002 . 866 90 PHE H H 9.47 0.003 . 867 90 PHE HA H 4.61 0.010 . 868 90 PHE HB2 H 3.48 0.009 . 869 90 PHE HB3 H 2.85 0.000 . 870 90 PHE HD1 H 7.29 0.002 . 871 90 PHE HE1 H 7.12 0.000 . 872 90 PHE HZ H 7.34 0.007 . 873 90 PHE C C nan 0.000 . 874 90 PHE CA C 57.49 0.017 . 875 90 PHE CB C 40.66 0.059 . 876 90 PHE CD1 C 57.69 0.000 . 877 90 PHE CE1 C 54.96 0.000 . 878 90 PHE CZ C 54.77 0.000 . 879 90 PHE N N 126.19 0.056 . 880 91 THR H H 8.81 0.014 . 881 91 THR HA H 5.18 0.016 . 882 91 THR HB H 4.07 0.014 . 883 91 THR HG2 H 1.08 0.000 . 884 91 THR C C nan 0.000 . 885 91 THR CA C 62.17 0.043 . 886 91 THR CB C 70.09 0.060 . 887 91 THR CG2 C 20.77 0.000 . 888 91 THR N N 117.98 0.032 . 889 92 ALA H H 9.38 0.004 . 890 92 ALA HA H 4.49 0.007 . 891 92 ALA HB H 1.08 0.001 . 892 92 ALA C C nan 0.000 . 893 92 ALA CA C 49.95 0.050 . 894 92 ALA CB C 21.36 0.044 . 895 92 ALA N N 130.69 0.036 . 896 93 ARG H H 7.71 0.003 . 897 93 ARG HA H 5.06 0.006 . 898 93 ARG HB2 H 2.04 0.000 . 899 93 ARG HB3 H 1.94 0.003 . 900 93 ARG HG2 H 1.71 0.002 . 901 93 ARG HG3 H 1.62 0.003 . 902 93 ARG HD2 H 3.29 0.008 . 903 93 ARG HE H 8.10 0.002 . 904 93 ARG C C nan 0.000 . 905 93 ARG CA C 55.42 0.046 . 906 93 ARG CB C 30.44 0.056 . 907 93 ARG CG C 27.11 0.057 . 908 93 ARG CD C 43.01 0.041 . 909 93 ARG CZ C 129.49 0.000 . 910 93 ARG N N 122.71 0.036 . 911 93 ARG NE N 116.67 0.039 . 912 94 VAL H H 9.58 0.004 . 913 94 VAL HA H 4.79 0.000 . 914 94 VAL HB H 2.51 0.010 . 915 94 VAL HG1 H 0.72 0.000 . 916 94 VAL HG2 H 0.67 0.000 . 917 94 VAL C C nan 0.000 . 918 94 VAL CA C 60.93 0.051 . 920 94 VAL CG1 C 21.56 0.032 . 921 94 VAL CG2 C 21.90 0.000 . 922 94 VAL N N 130.17 0.034 . 923 95 THR H H 8.72 0.004 . 924 95 THR HA H 4.83 0.000 . 925 95 THR HB H 4.66 0.001 . 926 95 THR HG2 H 1.42 0.010 . 927 95 THR C C nan 0.000 . 928 95 THR CA C 60.40 0.049 . 929 95 THR CB C 70.91 0.030 . 930 95 THR CG2 C 21.60 0.096 . 931 95 THR N N 120.82 0.042 . 932 96 GLY H H 8.78 0.003 . 933 96 GLY HA2 H 4.34 0.010 . 934 96 GLY HA3 H 3.93 0.006 . 936 96 GLY CA C 45.16 0.047 . 937 96 GLY N N 106.96 0.036 . 938 97 ASP H H 8.41 0.003 . 939 97 ASP HA H 4.76 0.000 . 940 97 ASP HB2 H 2.77 0.000 . 941 97 ASP HB3 H 2.61 0.000 . 946 98 ASP H H 8.12 0.003 . 947 98 ASP HA H 4.41 0.000 . 948 98 ASP HB2 H 2.69 0.000 . 949 98 ASP HB3 H 2.60 0.000 . stop_ save_