Content for NMR-STAR saveframe, "spectral_peak_list_1"
save_spectral_peak_list_1
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_1
_Spectral_peak_list.Entry_ID 30946
_Spectral_peak_list.ID 1
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 2
_Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1
_Spectral_peak_list.Details
;
A combined overlay of 1H-1H 2D COSY, TOCSY, and ROESY experiments
were used to assign the proton chemical shifts. Peaks were picked
within the TOCSY spectrum as peak height maxima allowed for the
most precise measurement of shifts between the experiments employed.
Peaks denoted (ROE) in the list were found in the 2D 1H-1H ROESY spectrum.
;
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
Notes on peak picking and annotation:
1) Chemical shifts were calculated only from non-ROE peaks, using TOCSY maxima and in cases of overlap, the centerpoint of a phase-sensitve COSY crosspeak
2) Diastereotopic protons and methyl groups were annotate such that the more upfield of the pair was labeled 1 and the more downfield labeled 2. If superimposed and not resolvable in the f2 dimension, then the group was labeled 12. e.g. For leucine methyl groups, resolved: HD1 and HD2. For leucine beta protons, not resolved - HB12.
3) Peaks that were solely chosen from the ROESY spectrum are indicated with (ROE) in parentheses. No ROE peaks that also included a TOCSY peak were used to generate the NMR ensemble or any of the associated restraints.
f2 (ppm) f1 (ppm) Annotation
1 0.85 4.26 Leu(9)HD1-HA
2 0.85 7.10 Leu(9)HD1-Tyr(8)H2,6 (ROE)
3 0.85 6.84 Leu(9)HD1-Tyr(8)H3,5 (ROE)
4 0.86 1.53 Leu(9)HD1-HB/ G
5 0.86 8.08 Leu(9)HD1-HN
6 0.89 4.29 Leu(10)HD1-HA
7 0.89 7.98 Leu(10)HD1-HN
8 0.89 7.56 Leu(10)HD1-Trp(1)H4 (ROE)
9 0.89 6.85 Leu(9)HD2-Tyr(8)H3,5 (ROE)
10 0.90 1.61 Leu(3/ 10)HD1-HB/ G
11 0.90 4.26 Leu(9)HD2-HA
12 0.90 7.13 Leu(9)HD2-Tyr(8)H2,6 (ROE)
13 0.91 4.19 Leu(3)HD1-HA
14 0.91 8.32 Leu(3)HD1-HN
15 0.91 7.27 Leu(3)HD1-Trp(1)H6 (ROE)
16 0.91 1.53 Leu(9)HD2-HB/ G
17 0.91 8.07 Leu(9)HD2-HN
18 0.94 6.83 Leu(10)HD2-Tyr(8)H3,5 (ROE)
19 0.95 4.29 Leu(10)HD2-HA
20 0.95 7.98 Leu(10)HD2-HN
21 0.96 8.42 Leu(3)HD2- Asn(4)HN (ROE)
22 0.96 4.19 Leu(3)HD2-HA
23 0.96 8.32 Leu(3)HD2-HN
24 0.96 7.56 Leu(3)HD2-Trp(1)H4 (ROE)
25 0.96 7.27 Leu(3)HD2-Trp(1)H6
26 0.96 7.12 Leu(3)HD2-Tyr(8)H2,6 (ROE)
27 0.96 1.61 Leu(3/ 10)HD2-HB/ G
28 1.16 8.35 Thr(2) HG-HN
29 1.17 4.33 Thr(2) HG-HA
30 1.17 4.11 Thr(2) HG-HB
31 1.17 8.32 Thr(2)HG-Leu(3)HN (ROE) overlap
32 1.19 7.34 Thr(2)HG-Trp(1)H2 (ROE)
33 1.39 4.31 Ala(6)HB-HA
34 1.39 6.84 Leu(9)HB1-Tyr(8)H3,5 (ROE)
35 1.40 8.32 Ala(6)HB-HN overlap
36 1.40 3.88 Ala(6)HB-Ser(5)HB12 (ROE)
37 1.40 8.22 Ala(6)HB-Ser(5)HN (ROE) overlap
38 1.44 3.00 Lys(12/ 13)HG-HE
39 1.45 8.32 Lys(13)HG-HN
40 1.46 8.08 Lys(12)HG-HN
41 1.48 4.29 Lys(12/ 13)HG-HA
42 1.59 4.20 Leu(3)HB/ G-HA
43 1.59 8.44 Leu(3)HB12/ HG-Asn(4)HN (ROE) overlap
44 1.60 8.31 Leu(3)HB/ G-HN
45 1.62 0.93 Leu(all)HB/ G-HD
46 1.62 8.07 Lys(12)HD-HN
47 1.64 7.97 Leu(10)HB/ HG-HN
48 1.66 4.29 Lys(12/ 13)HD-HA
49 1.68 3.00 Lys(12/ 13)HD-HE
50 1.68 8.33 Lys(13)HD-HN
51 1.80 8.08 Lys(12)HB-HN
52 1.81 4.30 Lys(12/ 13)HB-HA
53 1.81 8.31 Lys(13)HB-HN
54 1.83 3.00 Lys(12/ 13)HB-HE
55 2.81 6.91 Asn(4)HB12-NH1
56 2.81 7.58 Asn(4)HB12-NH2
57 2.81 8.27 Asn(4)HB12-Ser(5)HN
58 2.82 4.71 Asn(4)HB12-HA
59 2.82 8.43 Asn(4)HB12-HN
60 3.00 1.83 Lys(12/ 13)HE-HB
61 3.00 1.68 Lys(12/ 13)HE-HD
62 3.00 1.43 Lys(12/ 13)HE-HG
63 3.02 7.11 Tyr(8)HB12-H2,6 (ROE)
64 3.02 4.57 Tyr(8)HB12-HA
65 3.02 8.08 Tyr(8)HB12-Leu(9)HN (ROE) overlap
66 3.03 7.90 Tyr(8)HB12-HN
67 3.41 7.32 Trp(1)HB12-H2
68 3.41 7.60 Trp(1)HB12-H4
69 3.41 4.40 Trp(1)HB12-HA
70 3.42 8.36 Trp(1)HB12-Thr(2)HN (ROE)
71 3.83 7.90 Gly(7)HA12-Tyr(8)HN (ROE)
72 3.85 8.24 Gly(7)HA12-HN
73 3.85 7.11 Gly(7)HA12-Tyr(8)H2,6 (ROE) overlap
74 3.85 1.41 Ser(5)HB1-Ala(6)HB (ROE)
75 3.86 4.38 Ser(5)HB1-HA
76 3.89 8.26 Ser(5)HB12-HN
77 3.92 4.37 Ser(5)HB2-HA
78 3.93 8.24 Gly(11)HA12-HN
79 4.10 1.17 Thr(2) HB-HG
80 4.10 8.35 Thr(2) HB-HN
81 4.11 4.32 Thr(2) HB-HA
82 4.19 8.45 Leu(3)HA-Asn(4)HN (ROE)
83 4.19 1.60 Leu(3)HA-HB/ G
84 4.20 0.93 Leu(3)HA-HD12
85 4.20 8.31 Leu(3)HA-HN
86 4.27 1.65 Leu(10)HA-HB/ G
87 4.27 0.89 Leu(10)HA-HD12
88 4.27 8.07 Leu(9)HA-HN
89 4.27 7.57 Leu(9)HA-Trp(1)H4 (ROE) overlap
90 4.27 8.32 Lys(13)HA-HN
91 4.29 7.97 Leu(10)HA-HN
92 4.29 1.64 Leu(9)HA-HB/ G
93 4.29 0.90 Leu(9)HA-HD
94 4.31 8.32 Ala(6)HA-HN
95 4.32 1.81 Lys(12/ 13)HA-HB
96 4.32 1.68 Lys(12/ 13)HA-HD
97 4.32 1.41 Lys(12/ 13)HA-HG
98 4.32 1.17 Thr(2) HA-HG
99 4.32 8.35 Thr(2) HA-HN
100 4.33 8.07 Lys(12)HA-HN
101 4.33 4.10 Thr(2) HA-HB
102 4.37 3.88 Ser(5)HA-HB12
103 4.37 8.24 Ser(5)HA-HN
104 4.37 8.23 Trp(1)HA-HN
105 4.39 3.42 Trp(1) HA-HB12
106 4.51 3.04 Tyr(8)HA-HB12
107 4.52 7.90 Tyr(8)HA-HN
108 4.71 2.83 Asn(4)HA-HB12
109 6.83 3.02 Tyr(8)H3,5-HB12
110 6.83 7.89 Tyr(8)H3,5-HN (ROE)
111 6.84 3.84 Tyr(8)H3,5-Gly(7)HA12 (ROE)
112 6.84 4.52 Tyr(8)H3,5-HA (ROE)
113 6.84 7.26 Tyr(8)H3,5-Trp(1)H6 (ROE)
114 6.91 2.82 Asn(4)NH1-HB12
115 6.91 7.58 Asn(4)NH1-NH2
116 7.10 3.83 Tyr(8)H2,6-Gly(7)HA12 (ROE)
117 7.10 3.02 Tyr(8)H2,6-HB12 (ROE)
118 7.10 7.89 Tyr(8)H2,6-HN (ROE)
119 7.10 8.08 Tyr(8)H2,6-Leu(9)HA (ROE) overlap
120 7.10 0.88 Tyr(8)H2,6-Leu(9)HD12
121 7.11 2.83 Tyr(8)H2,6-Asn(4)HB12 (ROe)
122 7.11 4.54 Tyr(8)H2,6-HA (ROE)
123 7.15 7.58 Trp(1)H5-H4
124 7.15 7.53 Trp(1)H5-H7
125 7.15 4.21 Trp(1)H5-Leu(3)HA
126 7.15 0.91 Trp(1)H5-Leu9,10,3 HD12 9ROE)
127 7.16 7.28 Trp(1)H5-H6
128 7.25 4.21 Trp(1)H6-Leu(3)HA (ROE)
129 7.27 7.57 Trp(1)H6-H4
130 7.27 7.15 Trp(1)H6-H5
131 7.27 7.54 Trp(1)H6-H7
132 7.28 0.94 Trp(1)H6-Leu(3)HD12 (ROE)
133 7.28 6.82 Trp(1)H6-Tyr(8)H3,5 (ROE)
134 7.32 4.40 Trp(1)H2-HA
135 7.32 0.90 Trp(1)H2-Leu(9)/ Leu(10) HD12 (ROE)
136 7.32 10.23 Trp(1)H2-NH1
137 7.32 3.42 Trp(1)HB12-H2
138 7.51 3.42 Trp(1)H7-HB12 (ROE)
139 7.51 0.94 Trp(1)H7-Leu(3)HD12 (RO)
140 7.52 7.28 Trp(1)H7-H6
141 7.52 4.22 Trp(1)H7-Leu(3)HA (ROE)
142 7.53 7.15 Trp(1)H7-H5
143 7.53 10.22 Trp(1)H7-NH1 (ROE)
144 7.57 7.15 Trp(1)H4-H5
145 7.57 7.29 Trp(1)H4-H7
146 7.57 4.40 Trp(1)H4-HA (ROE) overlap
147 7.57 3.41 Trp(1)H4-HB12 (ROE) overlap
148 7.57 4.27 Trp(1)H4-Leu(9)HA (ROE) overlap
149 7.58 2.81 Asn(4)NH2-HB12
150 7.58 6.91 Asn(4)NH2-NH1
151 7.58 0.90 Asn(4)NH2/ Trp(1)H4-Leu3,9,10 HD12
152 7.89 3.84 Tyr(8)HN-Gly(7)HA12 (ROE)
153 7.89 8.26 Tyr(8)HN-Gly7HN) (ROE)
154 7.89 7.10 Tyr(8)HN-H2,6 (ROE)
155 7.89 4.53 Tyr(8)HN-HA
156 7.89 3.03 Tyr(8)HN-HB12
157 7.90 4.31 Tyr(8)HN-Leu(9)HA (ROE) overlap
158 7.96 3.87 Leu(10)HN-Gly(11)HN (ROE) overlap
159 7.97 4.29 Leu(10)HN-HA
160 7.97 0.93 Leu(10)HN-HD12
161 7.97 1.66 Leu(10)HN-HG/ HB12
162 7.97 8.10 Leu(10)HN-Leu(9)HN (ROE) overlap
163 7.97 4.54 Leu(10)HN-Tyr(8)HA (ROE)
164 8.07 0.88 Leu(9)HN-HD
165 8.07 7.94 Leu(9)HN-Leu(10)HN (ROE) overlap
166 8.07 3.03 Leu(9)HN-Tyr(8)HB12 (ROE) overlap
167 8.07 4.30 Lys(12)HN-HA
168 8.08 4.30 Leu(9)HN-HA
169 8.08 7.10 Leu(9)HN-Tyr(8)H2,6 (ROE) overlap
170 8.08 4.52 Leu(9)HN-Tyr(8)HA (ROE) overlap
171 8.08 1.80 Lys(12)HN-HB
172 8.08 1.59 Lys(12)HN-HD
173 8.08 1.43 Lys(12)HN-HG
174 8.23 4.70 Ser(5)HN-Asn(4)HA (ROE) overlap
175 8.23 2.83 Ser(5)HN-Asn(4)HB12 (ROE) overlap
176 8.23 4.37 Ser(5)HN-HA (overlap)
177 8.23 3.88 Ser(5)HN-HB12
178 8.23 4.37 Trp(1)HN-HA
179 8.24 1.40 Ser(5)HN-Ala(6)HB (ROE) overlap
180 8.26 7.90 Gly(7)HN-Tyr(8)HN (ROE)
181 8.30 1.40 Ala(6)HN-HB
182 8.31 3.89 Ala(6)HN-Ser(5)HB12 (ROE) overlap
183 8.31 2.83 Leu(3)HN-Asn(4)HB12 (ROE)
184 8.31 4.21 Leu(3)HN-HA
185 8.31 0.94 Leu(3)HN-HD12
186 8.31 1.18 Leu(3)HN-Thr(2)HG (ROE)
187 8.31 4.30 Lys(13)HN-HA
188 8.31 1.60 Lys(13)HN-HD
189 8.32 1.81 Lys(13)HN-HB
190 8.32 3.01 Lys(13)HN-HE
191 8.32 1.43 Lys(13)HN-HG
192 8.33 4.28 Ala(6)HN-HA
193 8.35 4.32 Thr(2) HN-HA
194 8.35 4.09 Thr(2) HN-HB
195 8.35 1.17 Thr(2) HN-HG
196 8.35 3.41 Thr(2)-Trp(1)HB12 (ROE)
197 8.43 4.71 Asn(4)HN-HA
198 8.43 2.82 Asn(4)HN-HB12
199 8.43 4.21 Asn(4)HN-Leu(3)HA (ROE)
200 8.43 1.61 Asn(4)HN-Leu(3)HB12/ HG (ROE) overlap
201 10.22 7.32 Trp(1)NH1-H2
202 10.22 7.54 Trp(1)NH1-H7 (ROE)
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . H 1 H . . 4761.9 Hz . . . 4.69 . . 30946 1
2 . . H 1 H . . 4761.9 Hz . . . 4.69 . . 30946 1
stop_
save_