###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_SH3A_shift_list
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode SH3A_shift_list
_Assigned_chem_shift_list.Entry_ID 27814
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $all_samples_conditions
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 27814 1
2 '3D HNCA' . . . 27814 1
3 '3D HN(CO)CA' . . . 27814 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 6 6 VAL CA C 13 61.705 0.078 . 1 . . . . . 2 VAL CA . 27814 1
2 . 1 1 7 7 VAL H H 1 8.678 0.001 . 1 . . . . . 3 VAL H . 27814 1
3 . 1 1 7 7 VAL CA C 13 60.606 0.054 . 1 . . . . . 3 VAL CA . 27814 1
4 . 1 1 7 7 VAL N N 15 125.104 0.006 . 1 . . . . . 3 VAL N . 27814 1
5 . 1 1 8 8 TYR H H 1 8.874 0.001 . 1 . . . . . 4 TYR H . 27814 1
6 . 1 1 8 8 TYR CA C 13 57.382 0.039 . 1 . . . . . 4 TYR CA . 27814 1
7 . 1 1 8 8 TYR N N 15 122.928 0.014 . 1 . . . . . 4 TYR N . 27814 1
8 . 1 1 9 9 TYR H H 1 9.297 0.001 . 1 . . . . . 5 TYR H . 27814 1
9 . 1 1 9 9 TYR CA C 13 56.360 0.041 . 1 . . . . . 5 TYR CA . 27814 1
10 . 1 1 9 9 TYR N N 15 121.003 0.030 . 1 . . . . . 5 TYR N . 27814 1
11 . 1 1 10 10 ARG H H 1 9.457 0.001 . 1 . . . . . 6 ARG H . 27814 1
12 . 1 1 10 10 ARG CA C 13 53.414 0.029 . 1 . . . . . 6 ARG CA . 27814 1
13 . 1 1 10 10 ARG N N 15 121.577 0.012 . 1 . . . . . 6 ARG N . 27814 1
14 . 1 1 11 11 ALA H H 1 9.386 0.002 . 1 . . . . . 7 ALA H . 27814 1
15 . 1 1 11 11 ALA CA C 13 52.957 0.054 . 1 . . . . . 7 ALA CA . 27814 1
16 . 1 1 11 11 ALA N N 15 129.225 0.010 . 1 . . . . . 7 ALA N . 27814 1
17 . 1 1 12 12 LEU H H 1 9.608 0.002 . 1 . . . . . 8 LEU H . 27814 1
18 . 1 1 12 12 LEU CA C 13 55.128 0.055 . 1 . . . . . 8 LEU CA . 27814 1
19 . 1 1 12 12 LEU N N 15 123.699 0.023 . 1 . . . . . 8 LEU N . 27814 1
20 . 1 1 13 13 TYR H H 1 7.301 0.001 . 1 . . . . . 9 TYR H . 27814 1
21 . 1 1 13 13 TYR CA C 13 53.728 0.000 . 1 . . . . . 9 TYR CA . 27814 1
22 . 1 1 13 13 TYR N N 15 116.685 0.031 . 1 . . . . . 9 TYR N . 27814 1
23 . 1 1 14 14 PRO CA C 13 62.086 0.059 . 1 . . . . . 10 PRO CA . 27814 1
24 . 1 1 15 15 PHE H H 1 8.701 0.000 . 1 . . . . . 11 PHE H . 27814 1
25 . 1 1 15 15 PHE CA C 13 57.993 0.050 . 1 . . . . . 11 PHE CA . 27814 1
26 . 1 1 15 15 PHE N N 15 121.919 0.018 . 1 . . . . . 11 PHE N . 27814 1
27 . 1 1 16 16 GLU H H 1 7.657 0.000 . 1 . . . . . 12 GLU H . 27814 1
28 . 1 1 16 16 GLU CA C 13 54.329 0.012 . 1 . . . . . 12 GLU CA . 27814 1
29 . 1 1 16 16 GLU N N 15 126.979 0.025 . 1 . . . . . 12 GLU N . 27814 1
30 . 1 1 17 17 SER H H 1 8.225 0.000 . 1 . . . . . 13 SER H . 27814 1
31 . 1 1 17 17 SER CA C 13 58.704 0.068 . 1 . . . . . 13 SER CA . 27814 1
32 . 1 1 17 17 SER N N 15 118.044 0.029 . 1 . . . . . 13 SER N . 27814 1
33 . 1 1 18 18 ARG H H 1 9.101 0.004 . 1 . . . . . 14 ARG H . 27814 1
34 . 1 1 18 18 ARG CA C 13 55.768 0.030 . 1 . . . . . 14 ARG CA . 27814 1
35 . 1 1 18 18 ARG N N 15 124.364 0.026 . 1 . . . . . 14 ARG N . 27814 1
36 . 1 1 19 19 SER H H 1 7.891 0.001 . 1 . . . . . 15 SER H . 27814 1
37 . 1 1 19 19 SER CA C 13 56.864 0.000 . 1 . . . . . 15 SER CA . 27814 1
38 . 1 1 19 19 SER N N 15 112.642 0.045 . 1 . . . . . 15 SER N . 27814 1
39 . 1 1 20 20 HIS CA C 13 58.562 0.052 . 1 . . . . . 16 HIS CA . 27814 1
40 . 1 1 21 21 ASP H H 1 8.036 0.001 . 1 . . . . . 17 ASP H . 27814 1
41 . 1 1 21 21 ASP CA C 13 53.715 0.021 . 1 . . . . . 17 ASP CA . 27814 1
42 . 1 1 21 21 ASP N N 15 116.454 0.021 . 1 . . . . . 17 ASP N . 27814 1
43 . 1 1 22 22 GLU H H 1 7.645 0.001 . 1 . . . . . 18 GLU H . 27814 1
44 . 1 1 22 22 GLU CA C 13 54.888 0.010 . 1 . . . . . 18 GLU CA . 27814 1
45 . 1 1 22 22 GLU N N 15 118.761 0.029 . 1 . . . . . 18 GLU N . 27814 1
46 . 1 1 23 23 ILE H H 1 8.351 0.001 . 1 . . . . . 19 ILE H . 27814 1
47 . 1 1 23 23 ILE CA C 13 59.676 0.052 . 1 . . . . . 19 ILE CA . 27814 1
48 . 1 1 23 23 ILE N N 15 115.945 0.025 . 1 . . . . . 19 ILE N . 27814 1
49 . 1 1 24 24 THR H H 1 7.920 0.001 . 1 . . . . . 20 THR H . 27814 1
50 . 1 1 24 24 THR CA C 13 61.693 0.092 . 1 . . . . . 20 THR CA . 27814 1
51 . 1 1 24 24 THR N N 15 118.230 0.018 . 1 . . . . . 20 THR N . 27814 1
52 . 1 1 25 25 ILE H H 1 9.115 0.000 . 1 . . . . . 21 ILE H . 27814 1
53 . 1 1 25 25 ILE CA C 13 59.209 0.041 . 1 . . . . . 21 ILE CA . 27814 1
54 . 1 1 25 25 ILE N N 15 119.814 0.025 . 1 . . . . . 21 ILE N . 27814 1
55 . 1 1 26 26 GLN H H 1 9.254 0.002 . 1 . . . . . 22 GLN H . 27814 1
56 . 1 1 26 26 GLN CA C 13 52.035 0.000 . 1 . . . . . 22 GLN CA . 27814 1
57 . 1 1 26 26 GLN N N 15 122.588 0.027 . 1 . . . . . 22 GLN N . 27814 1
58 . 1 1 27 27 PRO CA C 13 63.860 0.113 . 1 . . . . . 23 PRO CA . 27814 1
59 . 1 1 28 28 GLY H H 1 8.826 0.001 . 1 . . . . . 24 GLY H . 27814 1
60 . 1 1 28 28 GLY CA C 13 44.787 0.074 . 1 . . . . . 24 GLY CA . 27814 1
61 . 1 1 28 28 GLY N N 15 113.532 0.022 . 1 . . . . . 24 GLY N . 27814 1
62 . 1 1 29 29 ASP H H 1 8.355 0.001 . 1 . . . . . 25 ASP H . 27814 1
63 . 1 1 29 29 ASP CA C 13 56.109 0.078 . 1 . . . . . 25 ASP CA . 27814 1
64 . 1 1 29 29 ASP N N 15 122.301 0.052 . 1 . . . . . 25 ASP N . 27814 1
65 . 1 1 30 30 ILE H H 1 8.272 0.003 . 1 . . . . . 26 ILE H . 27814 1
66 . 1 1 30 30 ILE CA C 13 59.410 0.054 . 1 . . . . . 26 ILE CA . 27814 1
67 . 1 1 30 30 ILE N N 15 121.310 0.053 . 1 . . . . . 26 ILE N . 27814 1
68 . 1 1 31 31 VAL H H 1 9.565 0.003 . 1 . . . . . 27 VAL H . 27814 1
69 . 1 1 31 31 VAL CA C 13 61.331 0.144 . 1 . . . . . 27 VAL CA . 27814 1
70 . 1 1 31 31 VAL N N 15 128.864 0.042 . 1 . . . . . 27 VAL N . 27814 1
71 . 1 1 32 32 MET H H 1 8.304 0.004 . 1 . . . . . 28 MET H . 27814 1
72 . 1 1 32 32 MET CA C 13 55.770 0.008 . 1 . . . . . 28 MET CA . 27814 1
73 . 1 1 32 32 MET N N 15 126.641 0.088 . 1 . . . . . 28 MET N . 27814 1
74 . 1 1 33 33 VAL H H 1 9.260 0.001 . 1 . . . . . 29 VAL H . 27814 1
75 . 1 1 33 33 VAL CA C 13 62.359 0.071 . 1 . . . . . 29 VAL CA . 27814 1
76 . 1 1 33 33 VAL N N 15 129.490 0.017 . 1 . . . . . 29 VAL N . 27814 1
77 . 1 1 34 34 LYS H H 1 8.598 0.001 . 1 . . . . . 30 LYS H . 27814 1
78 . 1 1 34 34 LYS CA C 13 55.807 0.040 . 1 . . . . . 30 LYS CA . 27814 1
79 . 1 1 34 34 LYS N N 15 127.117 0.044 . 1 . . . . . 30 LYS N . 27814 1
80 . 1 1 35 35 GLY H H 1 8.419 0.001 . 1 . . . . . 31 GLY H . 27814 1
81 . 1 1 35 35 GLY CA C 13 45.687 0.057 . 1 . . . . . 31 GLY CA . 27814 1
82 . 1 1 35 35 GLY N N 15 110.226 0.090 . 1 . . . . . 31 GLY N . 27814 1
83 . 1 1 36 36 GLU H H 1 8.478 0.003 . 1 . . . . . 32 GLU H . 27814 1
84 . 1 1 36 36 GLU CA C 13 56.482 0.006 . 1 . . . . . 32 GLU CA . 27814 1
85 . 1 1 36 36 GLU N N 15 119.641 0.060 . 1 . . . . . 32 GLU N . 27814 1
86 . 1 1 37 37 TRP H H 1 8.226 0.002 . 1 . . . . . 33 TRP H . 27814 1
87 . 1 1 37 37 TRP CA C 13 57.407 0.034 . 1 . . . . . 33 TRP CA . 27814 1
88 . 1 1 37 37 TRP N N 15 122.323 0.003 . 1 . . . . . 33 TRP N . 27814 1
89 . 1 1 38 38 VAL H H 1 7.837 0.001 . 1 . . . . . 34 VAL H . 27814 1
90 . 1 1 38 38 VAL CA C 13 62.215 0.016 . 1 . . . . . 34 VAL CA . 27814 1
91 . 1 1 38 38 VAL N N 15 121.706 0.062 . 1 . . . . . 34 VAL N . 27814 1
92 . 1 1 39 39 ASP H H 1 8.182 0.006 . 1 . . . . . 35 ASP H . 27814 1
93 . 1 1 39 39 ASP CA C 13 54.088 0.066 . 1 . . . . . 35 ASP CA . 27814 1
94 . 1 1 39 39 ASP N N 15 123.436 0.033 . 1 . . . . . 35 ASP N . 27814 1
95 . 1 1 40 40 GLU H H 1 8.536 0.003 . 1 . . . . . 36 GLU H . 27814 1
96 . 1 1 40 40 GLU CA C 13 57.451 0.009 . 1 . . . . . 36 GLU CA . 27814 1
97 . 1 1 40 40 GLU N N 15 122.522 0.011 . 1 . . . . . 36 GLU N . 27814 1
98 . 1 1 41 41 SER H H 1 8.431 0.002 . 1 . . . . . 37 SER H . 27814 1
99 . 1 1 41 41 SER CA C 13 59.400 0.058 . 1 . . . . . 37 SER CA . 27814 1
100 . 1 1 41 41 SER N N 15 115.803 0.009 . 1 . . . . . 37 SER N . 27814 1
101 . 1 1 42 42 GLN H H 1 8.178 0.001 . 1 . . . . . 38 GLN H . 27814 1
102 . 1 1 42 42 GLN CA C 13 55.936 0.021 . 1 . . . . . 38 GLN CA . 27814 1
103 . 1 1 42 42 GLN N N 15 121.437 0.033 . 1 . . . . . 38 GLN N . 27814 1
104 . 1 1 43 43 THR H H 1 8.049 0.002 . 1 . . . . . 39 THR H . 27814 1
105 . 1 1 43 43 THR CA C 13 62.042 0.054 . 1 . . . . . 39 THR CA . 27814 1
106 . 1 1 43 43 THR N N 15 112.929 0.129 . 1 . . . . . 39 THR N . 27814 1
107 . 1 1 44 44 GLY H H 1 8.228 0.002 . 1 . . . . . 40 GLY H . 27814 1
108 . 1 1 44 44 GLY CA C 13 44.997 0.127 . 1 . . . . . 40 GLY CA . 27814 1
109 . 1 1 44 44 GLY N N 15 111.245 0.000 . 1 . . . . . 40 GLY N . 27814 1
110 . 1 1 45 45 GLU H H 1 7.879 0.011 . 1 . . . . . 41 GLU H . 27814 1
111 . 1 1 45 45 GLU CA C 13 54.016 0.000 . 1 . . . . . 41 GLU CA . 27814 1
112 . 1 1 45 45 GLU N N 15 121.402 0.027 . 1 . . . . . 41 GLU N . 27814 1
113 . 1 1 46 46 PRO CA C 13 63.679 0.068 . 1 . . . . . 42 PRO CA . 27814 1
114 . 1 1 47 47 GLY H H 1 8.477 0.001 . 1 . . . . . 43 GLY H . 27814 1
115 . 1 1 47 47 GLY CA C 13 45.215 0.042 . 1 . . . . . 43 GLY CA . 27814 1
116 . 1 1 47 47 GLY N N 15 109.032 0.049 . 1 . . . . . 43 GLY N . 27814 1
117 . 1 1 48 48 TRP H H 1 8.139 0.002 . 1 . . . . . 44 TRP H . 27814 1
118 . 1 1 48 48 TRP CA C 13 54.543 0.012 . 1 . . . . . 44 TRP CA . 27814 1
119 . 1 1 48 48 TRP N N 15 120.432 0.026 . 1 . . . . . 44 TRP N . 27814 1
120 . 1 1 49 49 LEU H H 1 7.988 0.003 . 1 . . . . . 45 LEU H . 27814 1
121 . 1 1 49 49 LEU CA C 13 54.541 0.000 . 1 . . . . . 45 LEU CA . 27814 1
122 . 1 1 49 49 LEU N N 15 120.589 0.040 . 1 . . . . . 45 LEU N . 27814 1
123 . 1 1 50 50 GLY CA C 13 44.716 0.000 . 1 . . . . . 46 GLY CA . 27814 1
124 . 1 1 51 51 GLY H H 1 8.862 0.003 . 1 . . . . . 47 GLY H . 27814 1
125 . 1 1 51 51 GLY CA C 13 45.190 0.039 . 1 . . . . . 47 GLY CA . 27814 1
126 . 1 1 51 51 GLY N N 15 110.807 0.038 . 1 . . . . . 47 GLY N . 27814 1
127 . 1 1 52 52 GLU H H 1 8.725 0.001 . 1 . . . . . 48 GLU H . 27814 1
128 . 1 1 52 52 GLU CA C 13 54.596 0.005 . 1 . . . . . 48 GLU CA . 27814 1
129 . 1 1 52 52 GLU N N 15 119.264 0.018 . 1 . . . . . 48 GLU N . 27814 1
130 . 1 1 53 53 LEU H H 1 9.068 0.001 . 1 . . . . . 49 LEU H . 27814 1
131 . 1 1 53 53 LEU CA C 13 54.752 0.017 . 1 . . . . . 49 LEU CA . 27814 1
132 . 1 1 53 53 LEU N N 15 127.797 0.041 . 1 . . . . . 49 LEU N . 27814 1
133 . 1 1 54 54 LYS H H 1 9.836 0.002 . 1 . . . . . 50 LYS H . 27814 1
134 . 1 1 54 54 LYS CA C 13 57.419 0.034 . 1 . . . . . 50 LYS CA . 27814 1
135 . 1 1 54 54 LYS N N 15 128.072 0.024 . 1 . . . . . 50 LYS N . 27814 1
136 . 1 1 55 55 GLY H H 1 8.884 0.002 . 1 . . . . . 51 GLY H . 27814 1
137 . 1 1 55 55 GLY CA C 13 45.497 0.057 . 1 . . . . . 51 GLY CA . 27814 1
138 . 1 1 55 55 GLY N N 15 104.618 0.081 . 1 . . . . . 51 GLY N . 27814 1
139 . 1 1 56 56 LYS H H 1 7.901 0.001 . 1 . . . . . 52 LYS H . 27814 1
140 . 1 1 56 56 LYS CA C 13 54.726 0.004 . 1 . . . . . 52 LYS CA . 27814 1
141 . 1 1 56 56 LYS N N 15 122.136 0.018 . 1 . . . . . 52 LYS N . 27814 1
142 . 1 1 57 57 THR H H 1 8.302 0.003 . 1 . . . . . 53 THR H . 27814 1
143 . 1 1 57 57 THR CA C 13 59.755 0.066 . 1 . . . . . 53 THR CA . 27814 1
144 . 1 1 57 57 THR N N 15 115.865 0.031 . 1 . . . . . 53 THR N . 27814 1
145 . 1 1 58 58 GLY H H 1 8.662 0.001 . 1 . . . . . 54 GLY H . 27814 1
146 . 1 1 58 58 GLY CA C 13 45.274 0.007 . 1 . . . . . 54 GLY CA . 27814 1
147 . 1 1 58 58 GLY N N 15 111.769 0.046 . 1 . . . . . 54 GLY N . 27814 1
148 . 1 1 59 59 TRP H H 1 9.058 0.001 . 1 . . . . . 55 TRP H . 27814 1
149 . 1 1 59 59 TRP CA C 13 56.536 0.000 . 1 . . . . . 55 TRP CA . 27814 1
150 . 1 1 59 59 TRP N N 15 120.044 0.016 . 1 . . . . . 55 TRP N . 27814 1
151 . 1 1 60 60 PHE H H 1 8.162 0.000 . 1 . . . . . 56 PHE H . 27814 1
152 . 1 1 60 60 PHE CA C 13 61.222 0.000 . 1 . . . . . 56 PHE CA . 27814 1
153 . 1 1 60 60 PHE N N 15 121.840 0.000 . 1 . . . . . 56 PHE N . 27814 1
154 . 1 1 61 61 PRO CA C 13 61.675 0.091 . 1 . . . . . 57 PRO CA . 27814 1
155 . 1 1 62 62 ALA H H 1 7.869 0.002 . 1 . . . . . 58 ALA H . 27814 1
156 . 1 1 62 62 ALA CA C 13 54.811 0.018 . 1 . . . . . 58 ALA CA . 27814 1
157 . 1 1 62 62 ALA N N 15 127.125 0.006 . 1 . . . . . 58 ALA N . 27814 1
158 . 1 1 63 63 ASN H H 1 8.429 0.001 . 1 . . . . . 59 ASN H . 27814 1
159 . 1 1 63 63 ASN CA C 13 53.734 0.000 . 1 . . . . . 59 ASN CA . 27814 1
160 . 1 1 63 63 ASN N N 15 109.594 0.041 . 1 . . . . . 59 ASN N . 27814 1
161 . 1 1 64 64 TYR CA C 13 57.384 0.000 . 1 . . . . . 60 TYR CA . 27814 1
162 . 1 1 65 65 ALA H H 1 8.142 0.000 . 1 . . . . . 61 ALA H . 27814 1
163 . 1 1 65 65 ALA CA C 13 50.989 0.006 . 1 . . . . . 61 ALA CA . 27814 1
164 . 1 1 65 65 ALA N N 15 122.598 0.067 . 1 . . . . . 61 ALA N . 27814 1
165 . 1 1 66 66 GLU H H 1 8.792 0.001 . 1 . . . . . 62 GLU H . 27814 1
166 . 1 1 66 66 GLU CA C 13 53.610 0.020 . 1 . . . . . 62 GLU CA . 27814 1
167 . 1 1 66 66 GLU N N 15 117.013 0.022 . 1 . . . . . 62 GLU N . 27814 1
168 . 1 1 67 67 LYS H H 1 8.790 0.002 . 1 . . . . . 63 LYS H . 27814 1
169 . 1 1 67 67 LYS CA C 13 57.168 0.032 . 1 . . . . . 63 LYS CA . 27814 1
170 . 1 1 67 67 LYS N N 15 127.469 0.036 . 1 . . . . . 63 LYS N . 27814 1
171 . 1 1 68 68 ILE H H 1 8.605 0.002 . 1 . . . . . 64 ILE H . 27814 1
172 . 1 1 68 68 ILE CA C 13 59.480 0.000 . 1 . . . . . 64 ILE CA . 27814 1
173 . 1 1 68 68 ILE N N 15 129.217 0.052 . 1 . . . . . 64 ILE N . 27814 1
174 . 1 1 69 69 PRO CA C 13 63.429 0.071 . 1 . . . . . 65 PRO CA . 27814 1
175 . 1 1 70 70 GLU H H 1 8.022 0.001 . 1 . . . . . 66 GLU H . 27814 1
176 . 1 1 70 70 GLU CA C 13 58.123 0.000 . 1 . . . . . 66 GLU CA . 27814 1
177 . 1 1 70 70 GLU N N 15 126.793 0.009 . 1 . . . . . 66 GLU N . 27814 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_SH3A_conformation2_shift_list
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode SH3A_conformation2_shift_list
_Assigned_chem_shift_list.Entry_ID 27814
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $all_samples_conditions
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 27814 2
2 '3D HNCA' . . . 27814 2
3 '3D HN(CO)CA' . . . 27814 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 2 1 33 33 VAL CA C 13 62.205 0.066 . 1 . . . . . 29 VAL CA . 27814 2
2 . 2 1 34 34 LYS H H 1 8.458 0.001 . 1 . . . . . 30 LYS H . 27814 2
3 . 2 1 34 34 LYS CA C 13 56.503 0.027 . 1 . . . . . 30 LYS CA . 27814 2
4 . 2 1 34 34 LYS N N 15 125.727 0.011 . 1 . . . . . 30 LYS N . 27814 2
5 . 2 1 35 35 GLY H H 1 8.298 0.002 . 1 . . . . . 31 GLY H . 27814 2
6 . 2 1 35 35 GLY CA C 13 45.137 0.029 . 1 . . . . . 31 GLY CA . 27814 2
7 . 2 1 35 35 GLY N N 15 109.984 0.063 . 1 . . . . . 31 GLY N . 27814 2
8 . 2 1 36 36 GLU H H 1 8.208 0.002 . 1 . . . . . 32 GLU H . 27814 2
9 . 2 1 36 36 GLU CA C 13 56.402 0.024 . 1 . . . . . 32 GLU CA . 27814 2
10 . 2 1 36 36 GLU N N 15 120.431 0.034 . 1 . . . . . 32 GLU N . 27814 2
11 . 2 1 37 37 TRP H H 1 8.229 0.002 . 1 . . . . . 33 TRP H . 27814 2
12 . 2 1 37 37 TRP CA C 13 57.396 0.028 . 1 . . . . . 33 TRP CA . 27814 2
13 . 2 1 37 37 TRP N N 15 122.646 0.016 . 1 . . . . . 33 TRP N . 27814 2
14 . 2 1 38 38 VAL H H 1 7.824 0.001 . 1 . . . . . 34 VAL H . 27814 2
15 . 2 1 38 38 VAL CA C 13 61.774 0.063 . 1 . . . . . 34 VAL CA . 27814 2
16 . 2 1 38 38 VAL N N 15 123.209 0.007 . 1 . . . . . 34 VAL N . 27814 2
17 . 2 1 39 39 ASP H H 1 8.189 0.001 . 1 . . . . . 35 ASP H . 27814 2
18 . 2 1 39 39 ASP CA C 13 53.898 0.019 . 1 . . . . . 35 ASP CA . 27814 2
19 . 2 1 39 39 ASP N N 15 123.987 0.120 . 1 . . . . . 35 ASP N . 27814 2
20 . 2 1 40 40 GLU H H 1 8.549 0.000 . 1 . . . . . 36 GLU H . 27814 2
21 . 2 1 40 40 GLU CA C 13 57.103 0.025 . 1 . . . . . 36 GLU CA . 27814 2
22 . 2 1 40 40 GLU N N 15 123.398 0.025 . 1 . . . . . 36 GLU N . 27814 2
23 . 2 1 41 41 SER H H 1 8.462 0.000 . 1 . . . . . 37 SER H . 27814 2
24 . 2 1 41 41 SER CA C 13 59.423 0.000 . 1 . . . . . 37 SER CA . 27814 2
25 . 2 1 41 41 SER N N 15 116.396 0.032 . 1 . . . . . 37 SER N . 27814 2
26 . 2 1 42 42 GLN CA C 13 55.864 0.015 . 1 . . . . . 38 GLN CA . 27814 2
27 . 2 1 43 43 THR H H 1 7.999 0.001 . 1 . . . . . 39 THR H . 27814 2
28 . 2 1 43 43 THR CA C 13 62.086 0.065 . 1 . . . . . 39 THR CA . 27814 2
29 . 2 1 43 43 THR N N 15 113.556 0.047 . 1 . . . . . 39 THR N . 27814 2
30 . 2 1 44 44 GLY H H 1 8.216 0.001 . 1 . . . . . 40 GLY H . 27814 2
31 . 2 1 44 44 GLY CA C 13 45.010 0.064 . 1 . . . . . 40 GLY CA . 27814 2
32 . 2 1 44 44 GLY N N 15 110.927 0.040 . 1 . . . . . 40 GLY N . 27814 2
33 . 2 1 45 45 GLU H H 1 8.058 0.001 . 1 . . . . . 41 GLU H . 27814 2
34 . 2 1 45 45 GLU CA C 13 54.302 0.000 . 1 . . . . . 41 GLU CA . 27814 2
35 . 2 1 45 45 GLU N N 15 121.610 0.017 . 1 . . . . . 41 GLU N . 27814 2
36 . 2 1 47 47 GLY CA C 13 45.363 0.063 . 1 . . . . . 43 GLY CA . 27814 2
37 . 2 1 48 48 TRP H H 1 7.916 0.001 . 1 . . . . . 44 TRP H . 27814 2
38 . 2 1 48 48 TRP CA C 13 57.528 0.023 . 1 . . . . . 44 TRP CA . 27814 2
39 . 2 1 48 48 TRP N N 15 120.805 0.014 . 1 . . . . . 44 TRP N . 27814 2
40 . 2 1 49 49 LEU H H 1 8.094 0.003 . 1 . . . . . 45 LEU H . 27814 2
41 . 2 1 49 49 LEU CA C 13 55.213 0.026 . 1 . . . . . 45 LEU CA . 27814 2
42 . 2 1 49 49 LEU N N 15 124.649 0.014 . 1 . . . . . 45 LEU N . 27814 2
43 . 2 1 50 50 GLY H H 1 7.531 0.000 . 1 . . . . . 46 GLY H . 27814 2
44 . 2 1 50 50 GLY CA C 13 45.459 0.078 . 1 . . . . . 46 GLY CA . 27814 2
45 . 2 1 50 50 GLY N N 15 108.255 0.051 . 1 . . . . . 46 GLY N . 27814 2
46 . 2 1 51 51 GLY H H 1 8.084 0.001 . 1 . . . . . 47 GLY H . 27814 2
47 . 2 1 51 51 GLY CA C 13 45.265 0.000 . 1 . . . . . 47 GLY CA . 27814 2
48 . 2 1 51 51 GLY N N 15 108.463 0.058 . 1 . . . . . 47 GLY N . 27814 2
stop_
save_