###################################
# 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_AcAMP2F18Nal_shift
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode AcAMP2F18Nal_shift
_Assigned_chem_shift_list.Entry_ID 6657
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $conditions-1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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
;
The atoms HA2 (Gly22) and HG2 (GLN 17) are upfield shifted (at 1.036
and 1.923 respectively); residue 17 is shielded due the proximity to
the naphtyl aromatic system of the residue 18 and the residue 22 due
to near by Tyr 27.
;
_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 TOCSY 1 $sample-1 . 6657 1
2 NOESY 1 $sample-1 . 6657 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 1 1 VAL HA H 1 3.935 0.001 . 1 . . . . . . . . . 6657 1
2 . 1 1 1 1 VAL HB H 1 2.260 0.002 . 1 . . . . . . . . . 6657 1
3 . 1 1 1 1 VAL HG11 H 1 1.086 0.003 . 2 . . . . . . . . . 6657 1
4 . 1 1 1 1 VAL HG12 H 1 1.086 0.003 . 2 . . . . . . . . . 6657 1
5 . 1 1 1 1 VAL HG13 H 1 1.086 0.003 . 2 . . . . . . . . . 6657 1
6 . 1 1 2 2 GLY H H 1 8.993 0.002 . 1 . . . . . . . . . 6657 1
7 . 1 1 2 2 GLY HA2 H 1 4.072 0.003 . 2 . . . . . . . . . 6657 1
8 . 1 1 2 2 GLY HA3 H 1 4.113 0.002 . 2 . . . . . . . . . 6657 1
9 . 1 1 3 3 GLU H H 1 8.727 0.001 . 1 . . . . . . . . . 6657 1
10 . 1 1 3 3 GLU HA H 1 4.444 0.002 . 1 . . . . . . . . . 6657 1
11 . 1 1 3 3 GLU HB2 H 1 1.964 0.003 . 2 . . . . . . . . . 6657 1
12 . 1 1 3 3 GLU HB3 H 1 2.067 0.004 . 2 . . . . . . . . . 6657 1
13 . 1 1 3 3 GLU HG2 H 1 2.313 0.007 . 2 . . . . . . . . . 6657 1
14 . 1 1 4 4 CYS H H 1 7.839 0.002 . 1 . . . . . . . . . 6657 1
15 . 1 1 4 4 CYS HA H 1 4.491 0.003 . 1 . . . . . . . . . 6657 1
16 . 1 1 4 4 CYS HB2 H 1 2.832 0.003 . 2 . . . . . . . . . 6657 1
17 . 1 1 4 4 CYS HB3 H 1 3.167 0.002 . 2 . . . . . . . . . 6657 1
18 . 1 1 5 5 VAL H H 1 8.429 0.001 . 1 . . . . . . . . . 6657 1
19 . 1 1 5 5 VAL HA H 1 4.154 0.001 . 1 . . . . . . . . . 6657 1
20 . 1 1 5 5 VAL HB H 1 1.927 0.007 . 1 . . . . . . . . . 6657 1
21 . 1 1 5 5 VAL HG11 H 1 0.910 0.002 . 2 . . . . . . . . . 6657 1
22 . 1 1 5 5 VAL HG12 H 1 0.910 0.002 . 2 . . . . . . . . . 6657 1
23 . 1 1 5 5 VAL HG13 H 1 0.910 0.002 . 2 . . . . . . . . . 6657 1
24 . 1 1 6 6 ARG H H 1 9.386 0.001 . 1 . . . . . . . . . 6657 1
25 . 1 1 6 6 ARG HA H 1 3.916 0.002 . 1 . . . . . . . . . 6657 1
26 . 1 1 6 6 ARG HB2 H 1 1.864 0.002 . 2 . . . . . . . . . 6657 1
27 . 1 1 6 6 ARG HB3 H 1 1.941 0.007 . 2 . . . . . . . . . 6657 1
28 . 1 1 6 6 ARG HG2 H 1 1.623 0.002 . 2 . . . . . . . . . 6657 1
29 . 1 1 6 6 ARG HD2 H 1 3.209 0.005 . 2 . . . . . . . . . 6657 1
30 . 1 1 7 7 GLY H H 1 8.369 0.002 . 1 . . . . . . . . . 6657 1
31 . 1 1 7 7 GLY HA2 H 1 3.755 0.003 . 2 . . . . . . . . . 6657 1
32 . 1 1 7 7 GLY HA3 H 1 4.147 0.001 . 2 . . . . . . . . . 6657 1
33 . 1 1 8 8 ARG H H 1 7.919 0.002 . 1 . . . . . . . . . 6657 1
34 . 1 1 8 8 ARG HA H 1 4.770 0.02 . 1 . . . . . . . . . 6657 1
35 . 1 1 8 8 ARG HB2 H 1 1.867 0.002 . 2 . . . . . . . . . 6657 1
36 . 1 1 8 8 ARG HB3 H 1 1.933 0.003 . 2 . . . . . . . . . 6657 1
37 . 1 1 8 8 ARG HG2 H 1 1.594 0.002 . 2 . . . . . . . . . 6657 1
38 . 1 1 8 8 ARG HG3 H 1 1.681 0.001 . 2 . . . . . . . . . 6657 1
39 . 1 1 8 8 ARG HD2 H 1 3.206 0.004 . 2 . . . . . . . . . 6657 1
40 . 1 1 9 9 CYS H H 1 8.667 0.001 . 1 . . . . . . . . . 6657 1
41 . 1 1 9 9 CYS HA H 1 5.242 0.002 . 1 . . . . . . . . . 6657 1
42 . 1 1 9 9 CYS HB2 H 1 2.321 0.001 . 2 . . . . . . . . . 6657 1
43 . 1 1 9 9 CYS HB3 H 1 2.882 0.003 . 2 . . . . . . . . . 6657 1
44 . 1 1 10 10 PRO HA H 1 4.470 0.001 . 1 . . . . . . . . . 6657 1
45 . 1 1 10 10 PRO HB2 H 1 1.741 0.003 . 2 . . . . . . . . . 6657 1
46 . 1 1 10 10 PRO HB3 H 1 2.409 0.003 . 2 . . . . . . . . . 6657 1
47 . 1 1 10 10 PRO HG2 H 1 1.984 0.02 . 2 . . . . . . . . . 6657 1
48 . 1 1 10 10 PRO HG3 H 1 2.034 0.001 . 2 . . . . . . . . . 6657 1
49 . 1 1 10 10 PRO HD2 H 1 3.620 0.02 . 2 . . . . . . . . . 6657 1
50 . 1 1 10 10 PRO HD3 H 1 4.060 0.02 . 2 . . . . . . . . . 6657 1
51 . 1 1 11 11 SER H H 1 8.393 0.001 . 1 . . . . . . . . . 6657 1
52 . 1 1 11 11 SER HA H 1 4.174 0.002 . 1 . . . . . . . . . 6657 1
53 . 1 1 11 11 SER HB2 H 1 3.860 0.002 . 2 . . . . . . . . . 6657 1
54 . 1 1 12 12 GLY H H 1 8.944 0.003 . 1 . . . . . . . . . 6657 1
55 . 1 1 12 12 GLY HA2 H 1 3.700 0.004 . 2 . . . . . . . . . 6657 1
56 . 1 1 12 12 GLY HA3 H 1 4.141 0.005 . 2 . . . . . . . . . 6657 1
57 . 1 1 13 13 MET H H 1 7.977 0.001 . 1 . . . . . . . . . 6657 1
58 . 1 1 13 13 MET HA H 1 4.650 0.02 . 1 . . . . . . . . . 6657 1
59 . 1 1 13 13 MET HB2 H 1 1.771 0.002 . 2 . . . . . . . . . 6657 1
60 . 1 1 13 13 MET HB3 H 1 2.057 0.002 . 2 . . . . . . . . . 6657 1
61 . 1 1 13 13 MET HG2 H 1 2.359 0.003 . 2 . . . . . . . . . 6657 1
62 . 1 1 14 14 CYS H H 1 9.280 0.002 . 1 . . . . . . . . . 6657 1
63 . 1 1 14 14 CYS HB2 H 1 2.441 0.003 . 2 . . . . . . . . . 6657 1
64 . 1 1 14 14 CYS HB3 H 1 3.855 0.004 . 2 . . . . . . . . . 6657 1
65 . 1 1 15 15 CYS H H 1 8.835 0.001 . 1 . . . . . . . . . 6657 1
66 . 1 1 15 15 CYS HA H 1 4.860 0.003 . 1 . . . . . . . . . 6657 1
67 . 1 1 15 15 CYS HB2 H 1 2.929 0.002 . 2 . . . . . . . . . 6657 1
68 . 1 1 16 16 SER H H 1 9.819 0.001 . 1 . . . . . . . . . 6657 1
69 . 1 1 16 16 SER HA H 1 4.947 0.02 . 1 . . . . . . . . . 6657 1
70 . 1 1 16 16 SER HB2 H 1 4.366 0.02 . 2 . . . . . . . . . 6657 1
71 . 1 1 17 17 GLN H H 1 9.160 0.002 . 1 . . . . . . . . . 6657 1
72 . 1 1 17 17 GLN HA H 1 4.056 0.003 . 1 . . . . . . . . . 6657 1
73 . 1 1 17 17 GLN HB2 H 1 1.540 0.001 . 2 . . . . . . . . . 6657 1
74 . 1 1 17 17 GLN HB3 H 1 1.739 0.003 . 2 . . . . . . . . . 6657 1
75 . 1 1 17 17 GLN HG2 H 1 1.036 0.005 . 2 . . . . . . . . . 6657 1
76 . 1 1 17 17 GLN HG3 H 1 1.457 0.005 . 2 . . . . . . . . . 6657 1
77 . 1 1 18 18 NAL H H 1 7.512 0.003 . 1 . . . . . . . . . 6657 1
78 . 1 1 18 18 NAL HA H 1 4.880 0.02 . 1 . . . . . . . . . 6657 1
79 . 1 1 18 18 NAL HB2 H 1 3.076 0.001 . 2 . . . . . . . . . 6657 1
80 . 1 1 18 18 NAL HB3 H 1 3.820 0.02 . 2 . . . . . . . . . 6657 1
81 . 1 1 18 18 NAL HD1 H 1 7.581 0.02 . 1 . . . . . . . . . 6657 1
82 . 1 1 18 18 NAL HD2 H 1 7.440 0.02 . 1 . . . . . . . . . 6657 1
83 . 1 1 18 18 NAL HE2 H 1 7.980 0.02 . 1 . . . . . . . . . 6657 1
84 . 1 1 18 18 NAL HH2 H 1 7.900 0.02 . 1 . . . . . . . . . 6657 1
85 . 1 1 18 18 NAL HP H 1 7.510 0.02 . 1 . . . . . . . . . 6657 1
86 . 1 1 18 18 NAL HH1 H 1 7.540 0.02 . 1 . . . . . . . . . 6657 1
87 . 1 1 18 18 NAL HZ1 H 1 7.860 0.002 . 1 . . . . . . . . . 6657 1
88 . 1 1 19 19 GLY H H 1 7.915 0.02 . 1 . . . . . . . . . 6657 1
89 . 1 1 19 19 GLY HA2 H 1 3.618 0.002 . 2 . . . . . . . . . 6657 1
90 . 1 1 19 19 GLY HA3 H 1 4.056 0.004 . 2 . . . . . . . . . 6657 1
91 . 1 1 20 20 TYR H H 1 7.514 0.005 . 1 . . . . . . . . . 6657 1
92 . 1 1 20 20 TYR HA H 1 5.116 0.006 . 1 . . . . . . . . . 6657 1
93 . 1 1 20 20 TYR HB2 H 1 2.905 0.005 . 2 . . . . . . . . . 6657 1
94 . 1 1 20 20 TYR HB3 H 1 3.320 0.001 . 2 . . . . . . . . . 6657 1
95 . 1 1 20 20 TYR HD1 H 1 7.042 0.006 . 3 . . . . . . . . . 6657 1
96 . 1 1 20 20 TYR HE1 H 1 6.904 0.02 . 3 . . . . . . . . . 6657 1
97 . 1 1 21 21 CYS H H 1 8.875 0.003 . 1 . . . . . . . . . 6657 1
98 . 1 1 21 21 CYS HA H 1 5.565 0.001 . 1 . . . . . . . . . 6657 1
99 . 1 1 21 21 CYS HB2 H 1 2.852 0.005 . 2 . . . . . . . . . 6657 1
100 . 1 1 22 22 GLY H H 1 8.493 0.001 . 1 . . . . . . . . . 6657 1
101 . 1 1 22 22 GLY HA2 H 1 1.923 0.002 . 2 . . . . . . . . . 6657 1
102 . 1 1 22 22 GLY HA3 H 1 3.709 0.02 . 2 . . . . . . . . . 6657 1
103 . 1 1 23 23 LYS H H 1 8.115 0.001 . 1 . . . . . . . . . 6657 1
104 . 1 1 23 23 LYS HA H 1 5.020 0.02 . 1 . . . . . . . . . 6657 1
105 . 1 1 23 23 LYS HB2 H 1 1.704 0.001 . 2 . . . . . . . . . 6657 1
106 . 1 1 23 23 LYS HB3 H 1 2.068 0.002 . 2 . . . . . . . . . 6657 1
107 . 1 1 23 23 LYS HG2 H 1 1.380 0.004 . 2 . . . . . . . . . 6657 1
108 . 1 1 23 23 LYS HG3 H 1 1.473 0.005 . 2 . . . . . . . . . 6657 1
109 . 1 1 23 23 LYS HE2 H 1 2.928 0.02 . 2 . . . . . . . . . 6657 1
110 . 1 1 24 24 GLY H H 1 8.418 0.002 . 1 . . . . . . . . . 6657 1
111 . 1 1 24 24 GLY HA2 H 1 3.998 0.003 . 2 . . . . . . . . . 6657 1
112 . 1 1 24 24 GLY HA3 H 1 4.602 0.02 . 2 . . . . . . . . . 6657 1
113 . 1 1 25 25 PRO HA H 1 4.323 0.003 . 1 . . . . . . . . . 6657 1
114 . 1 1 25 25 PRO HB2 H 1 1.989 0.002 . 2 . . . . . . . . . 6657 1
115 . 1 1 25 25 PRO HB3 H 1 2.349 0.001 . 2 . . . . . . . . . 6657 1
116 . 1 1 25 25 PRO HG3 H 1 2.104 0.009 . 2 . . . . . . . . . 6657 1
117 . 1 1 25 25 PRO HD2 H 1 3.680 0.010 . 2 . . . . . . . . . 6657 1
118 . 1 1 25 25 PRO HD3 H 1 3.883 0.002 . 2 . . . . . . . . . 6657 1
119 . 1 1 26 26 LYS H H 1 8.872 0.002 . 1 . . . . . . . . . 6657 1
120 . 1 1 26 26 LYS HA H 1 4.089 0.002 . 1 . . . . . . . . . 6657 1
121 . 1 1 26 26 LYS HB2 H 1 1.660 0.002 . 2 . . . . . . . . . 6657 1
122 . 1 1 26 26 LYS HB3 H 1 1.864 0.006 . 2 . . . . . . . . . 6657 1
123 . 1 1 26 26 LYS HG2 H 1 1.455 0.001 . 2 . . . . . . . . . 6657 1
124 . 1 1 26 26 LYS HG3 H 1 1.211 0.009 . 2 . . . . . . . . . 6657 1
125 . 1 1 27 27 TYR H H 1 7.660 0.02 . 1 . . . . . . . . . 6657 1
126 . 1 1 27 27 TYR HA H 1 4.165 0.004 . 1 . . . . . . . . . 6657 1
127 . 1 1 27 27 TYR HB2 H 1 2.563 0.003 . 2 . . . . . . . . . 6657 1
128 . 1 1 27 27 TYR HB3 H 1 2.994 0.02 . 2 . . . . . . . . . 6657 1
129 . 1 1 27 27 TYR HD1 H 1 7.213 0.001 . 3 . . . . . . . . . 6657 1
130 . 1 1 27 27 TYR HE1 H 1 6.771 0.001 . 3 . . . . . . . . . 6657 1
131 . 1 1 28 28 CYS H H 1 8.530 0.004 . 1 . . . . . . . . . 6657 1
132 . 1 1 28 28 CYS HA H 1 4.321 0.004 . 1 . . . . . . . . . 6657 1
133 . 1 1 28 28 CYS HB2 H 1 2.779 0.007 . 2 . . . . . . . . . 6657 1
134 . 1 1 28 28 CYS HB3 H 1 3.263 0.008 . 2 . . . . . . . . . 6657 1
135 . 1 1 29 29 GLY H H 1 8.050 0.002 . 1 . . . . . . . . . 6657 1
136 . 1 1 29 29 GLY HA2 H 1 4.027 0.02 . 2 . . . . . . . . . 6657 1
137 . 1 1 30 30 ARG H H 1 8.348 0.001 . 1 . . . . . . . . . 6657 1
138 . 1 1 30 30 ARG HA H 1 4.320 0.02 . 1 . . . . . . . . . 6657 1
139 . 1 1 30 30 ARG HB2 H 1 1.750 0.02 . 2 . . . . . . . . . 6657 1
140 . 1 1 30 30 ARG HB3 H 1 1.880 0.02 . 2 . . . . . . . . . 6657 1
141 . 1 1 30 30 ARG HG2 H 1 1.610 0.02 . 2 . . . . . . . . . 6657 1
142 . 1 1 30 30 ARG HG3 H 1 1.720 0.02 . 2 . . . . . . . . . 6657 1
143 . 1 1 30 30 ARG HD2 H 1 3.200 0.02 . 2 . . . . . . . . . 6657 1
144 . 1 1 30 30 ARG HE H 1 7.140 0.02 . 1 . . . . . . . . . 6657 1
stop_
save_