Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal):
1 out of 1 assignment used, quality = 0.98:
* HE1 TRP 72 + HE1 TRP 72 OK 98 98 - 100
Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H HIS 51 + H HIS 51 OK 100 100 - 100
Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H TYR 52 + H TYR 52 OK 100 100 - 100
Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* H ARG 44 + H ARG 44 OK 100 100 - 100
H GLU 54 + H GLU 54 OK 75 75 - 100
Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H VAL 88 + H VAL 88 OK 100 100 - 100
Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLU 125 + H GLU 125 OK 100 100 - 100
Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H PHE 50 + H PHE 50 OK 100 100 - 100
Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ARG 78 + H ARG 78 OK 100 100 - 100
Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLU 60 + H GLU 60 OK 100 100 - 100
Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ALA 115 + H ALA 115 OK 100 100 - 100
Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ALA 61 + H ALA 61 OK 100 100 - 100
Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ALA 63 + H ALA 63 OK 100 100 - 100
Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ALA 42 + H ALA 42 OK 100 100 - 100
Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ARG 124 + H ARG 124 OK 100 100 - 100
Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLU 114 + H GLU 114 OK 100 100 - 100
Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H LEU 122 + H LEU 122 OK 100 100 - 100
Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H CYS 69 + H CYS 69 OK 100 100 - 100
Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H LEU 65 + H LEU 65 OK 100 100 - 100
Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ALA 43 + H ALA 43 OK 100 100 - 100
Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H PHE 92 + H PHE 92 OK 100 100 - 100
Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ASP 120 + H ASP 120 OK 100 100 - 100
Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ALA 117 + H ALA 117 OK 100 100 - 100
Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ALA 55 + H ALA 55 OK 100 100 - 100
Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLU 67 + H GLU 67 OK 100 100 - 100
Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
H ALA 116 + H ALA 116 OK 100 100 - 100
* H LEU 68 + H LEU 68 OK 70 70 - 100
Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
H ARG 123 + H ARG 123 OK 100 100 - 100
* H LEU 118 + H LEU 118 OK 22 22 - 100
Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H VAL 119 + H VAL 119 OK 100 100 - 100
Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ARG 66 + H ARG 66 OK 100 100 - 100
Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H LEU 96 + H LEU 96 OK 100 100 - 100
Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLU 76 + H GLU 76 OK 100 100 - 100
Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLN 91 + H GLN 91 OK 100 100 - 100
Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H MET 83 + H MET 83 OK 100 100 - 100
Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLN 105 + H GLN 105 OK 100 100 - 100
Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLN 71 + H GLN 71 OK 100 100 - 100
Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H LEU 84 + H LEU 84 OK 100 100 - 100
Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H LEU 86 + H LEU 86 OK 100 100 - 100
Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ARG 70 + H ARG 70 OK 100 100 - 100
Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLN 82 + H GLN 82 OK 100 100 - 100
Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ALA 102 + H ALA 102 OK 100 100 - 100
Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H PHE 47 + H PHE 47 OK 100 100 - 100
Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLN 107 + H GLN 107 OK 100 100 - 100
Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ARG 46 + H ARG 46 OK 100 100 - 100
Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLN 59 + H GLN 59 OK 100 100 - 100
Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
H VAL 104 + H VAL 104 OK 100 100 - 100
* H GLU 41 + H GLU 41 OK 85 85 - 100
Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H LEU 45 + H LEU 45 OK 100 100 - 100
Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLU 85 + H GLU 85 OK 100 100 - 100
Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLU 99 + H GLU 99 OK 100 100 - 100
Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLU 113 + H GLU 113 OK 100 100 - 100
Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
H ARG 103 + H ARG 103 OK 100 100 - 100
H ILE 100 + H ILE 100 OK 98 98 - 100
* H TRP 72 + H TRP 72 OK 89 89 - 100
Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLU 81 + H GLU 81 OK 100 100 - 100
Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H LEU 62 + H LEU 62 OK 100 100 - 100
Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLU 90 + H GLU 90 OK 100 100 - 100
Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ARG 108 + H ARG 108 OK 100 100 - 100
Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal):
1 out of 1 assignment used, quality = 0.99:
* H GLY 128 + H GLY 128 OK 99 99 - 100
Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H SER 79 + H SER 79 OK 100 100 - 100
Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
H CYS 49 + H CYS 49 OK 100 100 - 100
Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H LEU 93 + H LEU 93 OK 100 100 - 100
Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
H LEU 73 + H LEU 73 OK 100 100 - 100
Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H VAL 77 + H VAL 77 OK 100 100 - 100
Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ARG 74 + H ARG 74 OK 100 100 - 100
Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100
Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100
Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100
Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100
Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ARG 48 + H ARG 48 OK 100 100 - 100
Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100
Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100
Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100
Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100
Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H SER 111 + H SER 111 OK 100 100 - 100
Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100
Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100
Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100
Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100
Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H THR 56 + H THR 56 OK 100 100 - 100
Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLY 127 + H GLY 127 OK 100 100 - 100
Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLY 39 + H GLY 39 OK 100 100 - 100
Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLY 57 + H GLY 57 OK 100 100 - 100
Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLY 110 + H GLY 110 OK 100 100 - 100
Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLY 121 + H GLY 121 OK 100 100 - 100
Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLY 94 + H GLY 94 OK 100 100 - 100
Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H LYS 80 + H LYS 80 OK 100 100 - 100
Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLU 53 + H GLU 53 OK 100 100 - 100
Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100
Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLY 106 + H GLY 106 OK 100 100 - 100
Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
H GLN 101 + H GLN 101 OK 100 100 - 100
* H LEU 89 + H LEU 89 OK 81 81 - 100
Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* H LEU 89 + H LEU 89 OK 100 100 - 100
H GLN 101 + H GLN 101 OK 81 81 - 100
Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H ALA 95 + H ALA 95 OK 100 100 - 100
Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H LEU 87 + H LEU 87 OK 100 100 - 100
Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* H LEU 118 + H LEU 118 OK 100 100 - 100
H ARG 123 + H ARG 123 OK 22 22 - 100
Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* H GLU 41 + H GLU 41 OK 100 100 - 100
H VAL 104 + H VAL 104 OK 85 85 - 100
Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* H GLN 64 + H GLN 64 OK 100 100 - 100
Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100
Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
H GLU 54 + H GLU 54 OK 100 100 - 100
* H ARG 44 + H ARG 44 OK 75 75 - 100
Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* H LEU 68 + H LEU 68 OK 100 100 - 100
H ALA 116 + H ALA 116 OK 70 70 - 100
Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
* H TRP 72 + H TRP 72 OK 100 100 - 100
H ARG 103 + H ARG 103 OK 89 89 - 100
H ILE 100 + H ILE 100 OK 77 77 - 100
Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
H ILE 100 + H ILE 100 OK 100 100 - 100
H ARG 103 + H ARG 103 OK 98 98 - 100
* H TRP 72 + H TRP 72 OK 77 77 - 100
Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 3.99 A increased from 3.75 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 73 + H LEU 73 OK 100 100 100 100 2.8-3.8 1789=99, 2.1/1928=74...(16)
QD2 LEU 73 - H LEU 373 far 0 100 0 - 9.0-9.9
Violated in 0 structures by 0.00 A.
Peak 108 from n15no.peaks (9.93, 9.93, 118.12 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE ARG 48 + HE ARG 48 OK 100 100 - 100
Peak 109 from n15no.peaks (9.03, 9.00, 116.95 ppm; 4.09 A):
0 out of 0 assignments used, quality = 0.00:
Peak 110 from n15no.peaks (8.64, 8.63, 113.45 ppm; diagonal):
1 out of 1 assignment used, quality = 0.99:
* HE ARG 44 + HE ARG 44 OK 99 99 - 100
Peak 111 from n15no.peaks (3.81, 7.39, 119.79 ppm; 4.12 A):
1 out of 3 assignments used, quality = 0.97:
* HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.5 3.5=100
HA LEU 62 - H GLU 67 far 0 60 0 - 5.6-6.1
HA GLU 81 - H GLU 367 far 0 76 0 - 7.9-9.5
Violated in 0 structures by 0.00 A.
Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A):
1 out of 1 assignment used, quality = 0.97:
* HA PRO 38 + H GLY 39 OK 97 97 100 100 3.4-3.4 3.6=100
Violated in 0 structures by 0.00 A.
Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A):
0 out of 0 assignments used, quality = 0.00:
Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A):
1 out of 3 assignments used, quality = 0.96:
* HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.9 2.9=100
HA PRO 109 - H VAL 104 far 0 72 0 - 9.2-9.4
HA PRO 109 - H GLU 41 far 0 90 0 - 9.2-11.1
Violated in 0 structures by 0.00 A.
Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A):
1 out of 1 assignment used, quality = 0.99:
* HA GLU 41 + H ALA 42 OK 99 99 100 100 3.5-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A):
1 out of 1 assignment used, quality = 0.91:
* H ARG 44 + H ALA 43 OK 91 92 100 99 2.2-2.6 123=91, 716/1654=60...(8)
Violated in 0 structures by 0.00 A.
Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A):
1 out of 1 assignment used, quality = 0.93:
* H LEU 45 + H ARG 44 OK 93 93 100 100 2.7-2.8 124=91, 4.6/710=40...(10)
Violated in 0 structures by 0.00 A.
Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A):
1 out of 3 assignments used, quality = 0.98:
H ALA 43 + H ARG 44 OK 98 99 100 99 2.2-2.6 121=91, 1654/722=56...(8)
H ALA 42 - H ARG 44 far 5 97 5 - 4.0-4.3
HE21 GLN 71 - H ARG 44 far 0 100 0 - 8.5-10.0
Violated in 0 structures by 0.00 A.
Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A):
1 out of 1 assignment used, quality = 0.96:
H ARG 44 + H LEU 45 OK 96 98 100 98 2.7-2.8 122=78, 715/4.6=37...(10)
Violated in 0 structures by 0.00 A.
Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A):
1 out of 1 assignment used, quality = 0.99:
* H ARG 46 + H LEU 45 OK 99 99 100 100 2.5-2.8 126=98, 665/685=49...(11)
Violated in 0 structures by 0.00 A.
Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A):
1 out of 1 assignment used, quality = 0.99:
H LEU 45 + H ARG 46 OK 99 100 100 99 2.5-2.8 125=86, 685/665=45...(11)
Violated in 0 structures by 0.00 A.
Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.70 A increased from 4.42 A):
1 out of 1 assignment used, quality = 0.90:
* H ARG 44 + H ARG 46 OK 90 92 100 98 4.0-4.6 3.6/1576=69, 3.0/663=65...(6)
Violated in 0 structures by 0.00 A.
Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A):
1 out of 3 assignments used, quality = 0.87:
* HA GLU 41 + H ARG 44 OK 87 99 100 88 3.1-3.6 129/123=42, 130/124=40...(5)
HA ALA 95 - H GLU 354 far 0 53 0 - 9.2-9.5
HA LEU 87 - H ARG 44 far 0 78 0 - 9.3-9.7
Violated in 0 structures by 0.00 A.
Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A):
1 out of 1 assignment used, quality = 0.63:
* HA GLU 41 + H ALA 43 OK 63 92 100 69 3.9-4.5 160/121=69
Violated in 0 structures by 0.00 A.
Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.72 A increased from 4.44 A):
1 out of 1 assignment used, quality = 0.70:
* HA GLU 41 + H LEU 45 OK 70 100 100 70 3.8-4.6 160/124=70
Violated in 0 structures by 0.00 A.
Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A):
1 out of 1 assignment used, quality = 0.99:
* QD PHE 47 + H PHE 47 OK 99 99 100 100 4.0-4.2 4.5=84, 2.7/674=76...(8)
Violated in 0 structures by 0.00 A.
Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A):
1 out of 1 assignment used, quality = 0.98:
H ARG 48 + H PHE 47 OK 98 99 100 99 2.5-2.6 136=91, 742/674=42...(7)
Violated in 0 structures by 0.00 A.
Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A):
1 out of 1 assignment used, quality = 0.98:
* HA PHE 47 + H PHE 47 OK 98 98 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A):
1 out of 5 assignments used, quality = 0.80:
* HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100
HA ALA 42 - H ARG 44 far 2 80 3 - 4.5-5.0
HA LEU 68 - H ARG 44 far 0 72 0 - 6.0-7.3
HA LEU 96 - H GLU 354 far 0 95 0 - 6.4-6.7
HA2 GLY 39 - H ARG 44 far 0 78 0 - 6.8-7.2
Violated in 0 structures by 0.00 A.
Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A):
1 out of 1 assignment used, quality = 0.94:
* H CYS 49 + H ARG 48 OK 94 96 100 98 2.3-2.5 138=96, 4.6/747=35, 759/1958=28
Violated in 0 structures by 0.00 A.
Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A):
1 out of 1 assignment used, quality = 1.00:
* H PHE 47 + H ARG 48 OK 100 100 100 100 2.5-2.6 132=99, 674/742=45...(7)
Violated in 0 structures by 0.00 A.
Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A):
1 out of 1 assignment used, quality = 0.99:
QD PHE 47 + H ARG 48 OK 99 99 100 100 2.9-3.8 4.7=91, 2.7/742=77...(9)
Violated in 0 structures by 0.00 A.
Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A):
1 out of 1 assignment used, quality = 0.88:
H ARG 48 + H CYS 49 OK 88 100 100 88 2.3-2.5 135=77, 747/763=30, 1958/759=25
Violated in 0 structures by 0.00 A.
Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A):
1 out of 1 assignment used, quality = 1.00:
* H PHE 50 + H CYS 49 OK 100 100 100 100 2.2-2.5 141=100, 773/760=31...(9)
Violated in 0 structures by 0.00 A.
Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.67 A increased from 4.15 A):
1 out of 1 assignment used, quality = 1.00:
H HIS 51 + H PHE 50 OK 100 100 100 100 4.6-4.6 4.6=100
Violated in 0 structures by 0.00 A.
Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A):
1 out of 1 assignment used, quality = 1.00:
H CYS 49 + H PHE 50 OK 100 100 100 100 2.2-2.5 139=98, 760/773=31...(9)
Violated in 0 structures by 0.00 A.
Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A):
2 out of 3 assignments used, quality = 1.00:
* QD PHE 50 + H HIS 51 OK 97 97 100 100 2.9-3.5 75=92, 81/796=71...(6)
HD2 HIS 51 + H HIS 51 OK 96 100 100 96 2.3-2.8 320=71, 4.0/782=49...(4)
QE PHE 92 - H HIS 351 far 0 92 0 - 8.9-9.5
Violated in 0 structures by 0.00 A.
Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.75 A increased from 4.23 A):
1 out of 3 assignments used, quality = 1.00:
* H PHE 50 + H HIS 51 OK 100 100 100 100 4.6-4.6 4.6=100
HE22 GLN 64 - H HIS 51 far 0 78 0 - 7.3-10.7
QD PHE 92 - H HIS 351 far 0 71 0 - 7.4-8.1
Violated in 0 structures by 0.00 A.
Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A):
1 out of 1 assignment used, quality = 1.00:
* HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A):
1 out of 1 assignment used, quality = 1.00:
* HA CYS 49 + H PHE 50 OK 100 100 100 100 3.2-3.3 3.6=100
Violated in 0 structures by 0.00 A.
Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A):
1 out of 1 assignment used, quality = 0.99:
* HA CYS 49 + H CYS 49 OK 99 99 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A):
0 out of 1 assignment used, quality = 0.00:
HA3 GLY 110 - H ARG 48 far 0 57 0 - 8.2-10.0
Violated in 20 structures by 4.59 A.
Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A):
1 out of 2 assignments used, quality = 1.00:
H HIS 51 + H TYR 52 OK 100 100 100 100 4.3-4.5 4.6=100
H THR 56 - H TYR 52 far 0 95 0 - 9.3-9.5
Violated in 0 structures by 0.00 A.
Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.41 A increased from 4.15 A):
1 out of 1 assignment used, quality = 0.92:
* QD TYR 52 + H TYR 52 OK 92 92 100 100 4.1-4.2 2.3/791=92, 4.5=92...(6)
Violated in 0 structures by 0.00 A.
Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A):
1 out of 1 assignment used, quality = 0.99:
* QD TYR 52 + H GLU 53 OK 99 99 100 100 2.1-2.4 61=98, 41/2073=83...(8)
Violated in 0 structures by 0.00 A.
Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A):
1 out of 1 assignment used, quality = 0.91:
HA HIS 51 + H TYR 52 OK 91 100 100 92 2.1-2.2 3.6=70, 3.0/790=39...(4)
Violated in 0 structures by 0.00 A.
Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A):
1 out of 3 assignments used, quality = 0.91:
* QD PHE 50 + H TYR 52 OK 91 92 100 99 3.8-4.3 1722/1727=76, 75/4.6=55...(7)
HD2 HIS 51 - H TYR 52 far 2 100 3 - 4.6-5.9
QE PHE 92 - H TYR 352 far 0 97 0 - 6.7-7.0
Violated in 0 structures by 0.00 A.
Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A):
1 out of 2 assignments used, quality = 0.99:
H THR 56 + H ALA 55 OK 99 100 100 100 2.8-2.8 154=96, 1707/3.0=64...(7)
H HIS 51 - H ALA 55 far 0 100 0 - 9.7-10.3
Violated in 0 structures by 0.00 A.
Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A):
1 out of 1 assignment used, quality = 1.00:
* H ALA 55 + H THR 56 OK 100 100 100 100 2.8-2.8 153=100, 3.0/1707=65...(7)
Violated in 0 structures by 0.00 A.
Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A):
3 out of 3 assignments used, quality = 1.00:
HA ALA 55 + H THR 56 OK 94 100 100 94 3.5-3.5 3.6=61, 2.1/1707=50...(7)
HB THR 56 + H THR 56 OK 90 97 100 92 3.0-3.1 110/3.0=55, 4.0=45...(7)
* HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A):
2 out of 4 assignments used, quality = 0.94:
HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.8 3.0=100
* HA GLU 53 + H ALA 55 OK 49 60 100 82 3.2-3.3 3.0/810=33, 3905=30...(7)
HA THR 56 - H ALA 55 far 0 98 0 - 5.4-5.4
HB THR 56 - H ALA 55 far 0 63 0 - 5.5-5.6
Violated in 0 structures by 0.00 A.
Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A):
1 out of 2 assignments used, quality = 0.92:
* HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.4-2.4 2.9=100
HA PRO 126 - H GLY 357 far 0 100 0 - 9.3-18.8
Violated in 0 structures by 0.00 A.
Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A):
2 out of 2 assignments used, quality = 0.99:
H GLU 54 + H GLY 57 OK 98 100 100 98 4.6-4.7 2.9/821=81, 4.6/825=43...(7)
* H GLU 53 + H GLY 57 OK 76 98 100 77 4.5-4.8 2093/823=39, 59/400=32...(4)
Violated in 0 structures by 0.00 A.
Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A):
1 out of 3 assignments used, quality = 0.68:
* HA GLU 41 + H ARG 44 OK 68 79 100 86 3.1-3.6 3.6/579=40, 129/121=38...(5)
HA ALA 95 - H GLU 354 far 0 76 0 - 9.2-9.5
HA LEU 87 - H ARG 44 far 0 60 0 - 9.3-9.7
Violated in 0 structures by 0.00 A.
Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 5.06 A increased from 4.76 A):
1 out of 2 assignments used, quality = 0.97:
* H LEU 62 + H GLN 59 OK 97 97 100 100 4.7-4.8 877/3.0=87, 173/162=71...(11)
H GLN 64 - H GLN 59 far 0 100 0 - 8.4-8.7
Violated in 0 structures by 0.00 A.
Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.49 A increased from 4.23 A):
1 out of 2 assignments used, quality = 0.96:
* H ALA 61 + H GLN 59 OK 96 98 100 98 4.1-4.3 172/4.6=59, 872/3.6=57...(7)
H ARG 123 - H GLN 359 far 0 99 0 - 9.3-10.2
Violated in 0 structures by 0.00 A.
Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A):
1 out of 4 assignments used, quality = 0.98:
* HE21 GLN 59 + H GLN 59 OK 98 98 100 100 3.3-3.5 165=98, 1.7/164=77...(12)
H GLY 57 - H GLN 59 far 0 97 0 - 6.0-6.1
HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.8-8.8
H LEU 122 - H GLN 359 far 0 87 0 - 9.2-9.9
Violated in 0 structures by 0.00 A.
Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A):
1 out of 2 assignments used, quality = 0.97:
HE22 GLN 59 + H GLN 59 OK 97 97 100 100 3.0-4.1 1.7/165=88, 3.5/835=78...(13)
QD PHE 92 - H GLN 359 far 0 99 0 - 6.1-6.3
Violated in 0 structures by 0.00 A.
Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A):
1 out of 2 assignments used, quality = 1.00:
* H GLN 59 + HE21 GLN 59 OK 100 100 100 100 3.3-3.5 163=78, 835/3.5=68...(11)
H ALA 116 - HE21 GLN 359 far 0 97 0 - 5.5-6.0
Violated in 0 structures by 0.00 A.
Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A):
1 out of 3 assignments used, quality = 1.00:
* HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100
H LEU 122 - HE22 GLN 359 far 0 71 0 - 8.3-9.0
H GLY 57 - HE22 GLN 59 far 0 100 0 - 8.7-9.8
Violated in 0 structures by 0.00 A.
Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A):
2 out of 2 assignments used, quality = 1.00:
* H GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.0-4.1 165/1.7=82, 164=82...(13)
H ALA 116 + HE22 GLN 359 OK 93 97 98 99 4.1-5.0 3.0/856=74, ~850=51...(10)
Violated in 0 structures by 0.00 A.
Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A):
1 out of 2 assignments used, quality = 0.85:
* HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100
QD PHE 92 - HE21 GLN 359 far 0 92 0 - 7.9-8.2
Violated in 0 structures by 0.00 A.
Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 58 + H GLN 59 OK 100 100 100 100 3.6-3.6 3.6=100
Violated in 0 structures by 0.00 A.
Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.83 A increased from 4.54 A):
1 out of 1 assignment used, quality = 0.91:
* HA3 GLY 57 + H GLN 59 OK 91 92 100 100 4.6-4.8 1.8/831=94, 3.7/832=70...(4)
Violated in 0 structures by 0.00 A.
Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.38 A):
1 out of 2 assignments used, quality = 0.94:
* H LEU 62 + H GLU 60 OK 94 95 100 100 4.1-4.3 175=93, 177/172=76...(12)
H GLN 64 - H GLU 60 far 0 78 0 - 6.4-6.9
Violated in 0 structures by 0.00 A.
Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A):
1 out of 1 assignment used, quality = 0.98:
H ALA 61 + H GLU 60 OK 98 99 100 99 2.7-2.8 174=87, 891/2250=37...(11)
Violated in 0 structures by 0.00 A.
Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 62 + H ALA 61 OK 100 100 100 100 2.6-2.7 177=100, 882/892=54...(12)
H GLN 64 - H ALA 61 far 0 100 0 - 4.9-5.3
H LEU 93 - H ALA 361 far 0 98 0 - 10.0-10.4
Violated in 0 structures by 0.00 A.
Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 60 + H ALA 61 OK 100 100 100 100 2.7-2.8 172=99, 2250/891=42...(11)
Violated in 0 structures by 0.00 A.
Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.38 A increased from 4.12 A):
1 out of 1 assignment used, quality = 0.98:
* H GLU 60 + H LEU 62 OK 98 98 100 100 4.1-4.3 171=92, 172/177=78...(12)
Violated in 0 structures by 0.00 A.
Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A):
1 out of 4 assignments used, quality = 0.96:
* H ALA 63 + H LEU 62 OK 96 100 100 96 2.6-2.7 179=51, 899/883=43...(11)
H THR 56 - H LEU 62 far 0 92 0 - 8.8-9.1
H ALA 117 - H LEU 362 far 0 60 0 - 8.9-9.2
H HIS 51 - H LEU 62 far 0 99 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A):
1 out of 1 assignment used, quality = 0.98:
H ALA 61 + H LEU 62 OK 98 100 100 98 2.6-2.7 173=84, 892/882=49...(13)
Violated in 0 structures by 0.00 A.
Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A):
0 out of 1 assignment used, quality = 0.00:
H ALA 61 - H ALA 63 far 0 99 0 - 4.0-4.2
Violated in 20 structures by 0.79 A.
Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A):
2 out of 2 assignments used, quality = 1.00:
H LEU 62 + H ALA 63 OK 95 100 100 95 2.6-2.7 176=72, 883/899=34...(11)
H GLN 64 + H ALA 63 OK 92 99 100 92 2.6-2.8 180=69, 911/900=43...(9)
Violated in 0 structures by 0.00 A.
Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A):
1 out of 2 assignments used, quality = 0.91:
H ALA 63 + H GLN 64 OK 91 99 100 93 2.6-2.8 900/911=54, 179=48...(9)
H HIS 51 - H GLN 64 far 0 97 0 - 8.9-9.4
Violated in 0 structures by 0.00 A.
Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A):
1 out of 2 assignments used, quality = 0.82:
H LEU 65 + H GLN 64 OK 82 83 100 99 2.4-2.5 201=75, 931/909=35...(15)
H ARG 66 - H GLN 64 far 0 65 0 - 4.3-4.4
Violated in 0 structures by 0.00 A.
Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A):
1 out of 1 assignment used, quality = 1.00:
* HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100
Violated in 0 structures by 0.00 A.
Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A):
1 out of 1 assignment used, quality = 0.99:
* HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100
Violated in 0 structures by 0.00 A.
Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A):
0 out of 3 assignments used, quality = 0.00:
HB THR 56 - HE22 GLN 64 far 0 97 0 - 5.3-6.7
HA THR 56 - HE22 GLN 64 far 0 65 0 - 7.3-8.5
HA ALA 55 - HE22 GLN 64 far 0 100 0 - 9.8-11.9
Violated in 20 structures by 1.82 A.
Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A):
1 out of 2 assignments used, quality = 0.58:
* HA ALA 61 + HE21 GLN 64 OK 58 63 100 92 2.3-4.5 2349/3.4=61, 2329/912=54...(5)
HB THR 56 - HE21 GLN 64 far 0 100 0 - 5.8-6.1
Violated in 2 structures by 0.01 A.
Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A):
1 out of 3 assignments used, quality = 0.95:
QD PHE 92 + H LEU 362 OK 95 96 100 99 4.0-4.5 1852/2.9=60, 2.2/187=59...(12)
HE22 GLN 59 - H LEU 62 far 0 90 0 - 6.8-7.5
H LEU 96 - H LEU 362 far 0 100 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 5.24 A increased from 4.66 A):
1 out of 1 assignment used, quality = 0.99:
QE PHE 92 + H LEU 362 OK 99 99 100 100 4.7-5.1 2.2/186=89, 158/3.7=84...(11)
Violated in 0 structures by 0.00 A.
Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A):
1 out of 2 assignments used, quality = 1.00:
* H GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.1-4.0 2339/912=77, 908/3.4=76...(14)
H LEU 62 - HE21 GLN 64 far 2 97 3 - 4.7-6.4
Violated in 0 structures by 0.00 A.
Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A):
1 out of 2 assignments used, quality = 0.99:
* HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100
H ALA 43 - HE22 GLN 71 far 0 96 0 - 8.0-9.3
Violated in 0 structures by 0.00 A.
Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A):
0 out of 1 assignment used, quality = 0.00:
HD2 PRO 75 - HE22 GLN 71 far 0 92 0 - 10.0-11.4
Violated in 20 structures by 6.14 A.
Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A):
1 out of 1 assignment used, quality = 1.00:
* HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100
Violated in 0 structures by 0.00 A.
Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A):
0 out of 2 assignments used, quality = 0.00:
HA ALA 43 - HE21 GLN 71 far 0 57 0 - 5.9-7.8
HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 9.0-10.7
Violated in 20 structures by 1.86 A.
Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A):
1 out of 2 assignments used, quality = 0.99:
H TRP 72 + H GLN 71 OK 99 100 100 100 2.7-2.8 225=99, 2341/275=48...(7)
QE PHE 47 - H GLN 71 far 0 87 0 - 7.4-7.8
Violated in 0 structures by 0.00 A.
Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A):
1 out of 2 assignments used, quality = 0.92:
H CYS 69 + H ARG 70 OK 92 96 100 96 2.5-2.7 198=84, 986/2544=34...(6)
H LEU 65 - H ARG 70 far 0 63 0 - 7.5-8.1
Violated in 0 structures by 0.00 A.
Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.82 A increased from 4.29 A):
1 out of 4 assignments used, quality = 0.91:
H GLU 67 + H ARG 70 OK 91 99 100 91 4.4-4.7 3.0/196=78, 199/194=33...(5)
QE PHE 47 - H ARG 70 far 5 95 5 - 5.3-5.7
HH2 TRP 72 - H ARG 70 far 0 90 0 - 8.2-8.6
HZ2 TRP 72 - H ARG 70 far 0 89 0 - 9.2-9.6
Violated in 0 structures by 0.00 A.
Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A):
1 out of 1 assignment used, quality = 0.90:
* HA GLU 67 + H ARG 70 OK 90 97 100 92 3.4-3.5 3.0/195=49, 220/222=47...(6)
Violated in 0 structures by 0.00 A.
Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A):
1 out of 1 assignment used, quality = 0.99:
* HA ARG 70 + H ARG 70 OK 99 99 100 100 2.8-2.8 2.9=100
Violated in 0 structures by 0.00 A.
Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A):
1 out of 2 assignments used, quality = 0.93:
* H ARG 70 + H CYS 69 OK 93 95 100 99 2.5-2.7 194=90, 4.6/986=38...(7)
H LEU 73 - H CYS 69 far 0 89 0 - 5.9-6.2
Violated in 0 structures by 0.00 A.
Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 3.89 A):
2 out of 4 assignments used, quality = 0.99:
* QE PHE 47 + H CYS 69 OK 94 95 100 99 3.2-3.9 91=70, 2.2/96=62...(11)
H GLU 67 + H CYS 69 OK 87 99 100 87 3.8-4.3 963/959=54, 3.5/8158=41...(5)
HH2 TRP 72 - H CYS 69 far 0 90 0 - 7.8-8.4
HZ2 TRP 72 - H CYS 69 far 0 89 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A):
1 out of 1 assignment used, quality = 0.90:
* QD PHE 47 + H CYS 69 OK 90 90 100 100 2.2-2.9 96=87, 2.2/91=72...(13)
Violated in 0 structures by 0.00 A.
Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A):
1 out of 3 assignments used, quality = 0.99:
* H GLN 64 + H LEU 65 OK 99 100 100 100 2.4-2.5 181=83, 909/931=45...(15)
H LEU 62 - H LEU 65 far 0 93 0 - 4.5-4.8
H LEU 93 - H LEU 365 far 0 100 0 - 9.0-9.8
Violated in 0 structures by 0.00 A.
Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A):
1 out of 2 assignments used, quality = 0.93:
* H ALA 63 + H LEU 65 OK 93 93 100 100 3.7-4.1 180/201=78, 3.6/203=65...(8)
H HIS 51 - H LEU 65 far 0 89 0 - 7.6-8.5
Violated in 0 structures by 0.00 A.
Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A):
1 out of 4 assignments used, quality = 0.90:
* HA LEU 62 + H LEU 65 OK 90 92 100 98 3.1-3.5 2368/936=48, 3.6/202=44...(12)
HA ARG 66 - H LEU 65 far 0 100 0 - 5.2-5.4
HD3 PRO 112 - H LEU 365 far 0 97 0 - 9.3-10.5
HA GLU 113 - H LEU 365 far 0 100 0 - 9.4-9.8
Violated in 0 structures by 0.00 A.
Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A):
2 out of 5 assignments used, quality = 0.99:
* HA GLN 64 + H LEU 65 OK 99 99 100 100 3.5-3.5 3.6=100
HA ALA 63 + H LEU 65 OK 41 97 45 95 4.4-4.7 3.6/201=60, 2.1/934=55...(5)
HA PHE 50 - H LEU 65 far 0 60 0 - 7.3-7.9
HA TYR 52 - H LEU 65 far 0 97 0 - 7.7-8.5
HD2 PRO 112 - H LEU 365 far 0 81 0 - 10.0-10.9
Violated in 0 structures by 0.00 A.
Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A):
1 out of 2 assignments used, quality = 0.99:
* HA LEU 65 + H LEU 65 OK 99 99 100 100 2.8-2.9 3.0=100
HA LEU 89 - H LEU 365 far 0 97 0 - 8.2-9.5
Violated in 0 structures by 0.00 A.
Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A):
1 out of 1 assignment used, quality = 0.89:
* HA ALA 61 + H LEU 65 OK 89 90 100 99 3.7-4.4 3665=80, 2330/931=59...(5)
Violated in 0 structures by 0.00 A.
Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.58 A increased from 4.31 A):
1 out of 3 assignments used, quality = 0.96:
H GLN 64 + H ARG 66 OK 96 100 100 97 4.3-4.4 3.6/2319=62, 181/4.6=61...(9)
H LEU 62 - H ARG 66 far 0 93 0 - 5.3-6.0
H LEU 93 - H ARG 366 far 0 100 0 - 9.1-9.6
Violated in 0 structures by 0.00 A.
Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A):
1 out of 2 assignments used, quality = 1.00:
H GLU 67 + H ARG 66 OK 100 100 100 100 2.7-2.8 210=96, 952/941=50...(11)
QE PHE 47 - H ARG 66 far 0 83 0 - 4.1-4.6
Violated in 0 structures by 0.00 A.
Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A):
1 out of 1 assignment used, quality = 0.99:
* H ARG 66 + H GLU 67 OK 99 99 100 100 2.7-2.8 209=99, 941/952=50...(11)
Violated in 0 structures by 0.00 A.
Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A):
2 out of 4 assignments used, quality = 1.00:
* HA ARG 66 + H ARG 66 OK 100 100 100 100 2.7-2.8 3.0=100
HA LEU 62 + H ARG 66 OK 81 92 100 88 3.0-3.7 2368/946=32, 203/4.6=29...(12)
HD3 PRO 112 - H ARG 366 far 0 97 0 - 7.7-8.4
HA GLU 113 - H ARG 366 far 0 100 0 - 8.5-8.9
Violated in 0 structures by 0.00 A.
Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A):
1 out of 4 assignments used, quality = 0.93:
* HA LEU 65 + H ARG 66 OK 93 93 100 100 3.6-3.6 3.6=100
HA LEU 89 - H ARG 366 far 0 100 0 - 7.3-8.1
HA GLN 59 - H ARG 66 far 0 73 0 - 8.0-8.5
HA GLN 82 - H ARG 366 far 0 81 0 - 9.7-11.0
Violated in 0 structures by 0.00 A.
Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 4.18 A increased from 3.72 A):
1 out of 4 assignments used, quality = 0.99:
* HA ALA 63 + H ARG 66 OK 99 100 100 99 4.0-4.2 2319=94, 3.6/208=48...(8)
HA GLN 64 - H ARG 66 poor 18 90 25 82 4.7-4.9 2.9/208=54, 214/209=49...(4)
HD2 PRO 112 - H ARG 366 far 0 60 0 - 8.2-8.9
HA TYR 52 - H ARG 66 far 0 100 0 - 9.5-10.7
Violated in 2 structures by 0.00 A.
Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.94 A increased from 3.70 A):
1 out of 3 assignments used, quality = 0.78:
* HA GLN 64 + H GLU 67 OK 78 99 100 79 3.5-3.7 2454/950=43, 2466/951=37...(5)
HA ALA 63 - H GLU 67 poor 16 97 23 74 4.4-4.7 2319/210=47...(4)
HA PHE 50 - H GLU 67 far 0 60 0 - 9.1-10.6
Violated in 0 structures by 0.00 A.
Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A):
1 out of 2 assignments used, quality = 0.89:
* HA GLU 67 + H GLU 67 OK 89 89 100 100 2.8-2.9 3.0=100
HA GLU 60 - H GLU 67 far 0 63 0 - 9.0-9.3
Violated in 0 structures by 0.00 A.
Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A):
1 out of 2 assignments used, quality = 0.83:
H LEU 68 + H GLU 67 OK 83 85 100 97 2.4-2.8 963=80, 4.0/951=45...(9)
H LEU 89 - H GLU 367 far 0 73 0 - 9.4-9.9
Violated in 0 structures by 0.00 A.
Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A):
1 out of 2 assignments used, quality = 0.97:
* HA CYS 69 + H CYS 69 OK 97 97 100 100 2.8-2.8 3.0=100
HB2 PHE 92 - H CYS 369 far 0 73 0 - 9.2-9.6
Violated in 0 structures by 0.00 A.
Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A):
1 out of 2 assignments used, quality = 0.95:
* HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.8 2.9=100
HD2 PRO 75 - H GLN 71 far 0 99 0 - 6.2-6.7
Violated in 0 structures by 0.00 A.
Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A):
1 out of 1 assignment used, quality = 0.88:
HA GLU 67 + H GLN 71 OK 88 89 100 99 3.4-4.2 2481=79, 196/222=57...(7)
Violated in 0 structures by 0.00 A.
Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A):
1 out of 1 assignment used, quality = 0.99:
* HA ARG 70 + H GLN 71 OK 99 99 100 100 3.6-3.6 3.5=100
Violated in 0 structures by 0.00 A.
Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A):
1 out of 3 assignments used, quality = 0.86:
H ARG 70 + H GLN 71 OK 86 95 100 91 2.7-2.8 3.4/276=49, 4.6=42...(7)
H LEU 73 - H GLN 71 far 2 89 3 - 4.0-4.3
H GLU 41 - H GLN 71 far 0 96 0 - 10.0-10.6
Violated in 0 structures by 0.00 A.
Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A):
1 out of 2 assignments used, quality = 1.00:
* H ILE 100 + H GLU 99 OK 100 100 100 100 2.3-2.4 224=100, 3453/1191=59...(9)
H ARG 103 - H GLU 99 far 0 98 0 - 5.8-6.0
Violated in 0 structures by 0.00 A.
Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A):
1 out of 2 assignments used, quality = 0.98:
H GLU 99 + H ILE 100 OK 98 100 100 98 2.3-2.4 223=74, 1191/3453=49...(9)
H GLU 99 - H ARG 103 far 0 99 0 - 5.8-6.0
Violated in 0 structures by 0.00 A.
Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A):
1 out of 2 assignments used, quality = 0.98:
H GLN 71 + H TRP 72 OK 98 99 100 99 2.7-2.8 193=94, 275/2341=46...(7)
H TYR 52 - H ILE 400 far 0 73 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A):
2 out of 7 assignments used, quality = 0.98:
H LEU 73 + H TRP 72 OK 88 93 100 94 2.0-2.2 315=66, 750/228=30...(11)
H VAL 104 + H ARG 103 OK 86 88 100 97 2.5-2.6 486=70, 3.6/239=36...(15)
H ARG 70 - H TRP 72 far 0 90 0 - 3.8-4.0
H ARG 124 - H ILE 100 far 0 60 0 - 5.7-10.3
H VAL 104 - H ILE 100 far 0 83 0 - 5.9-6.1
H GLU 41 - H TRP 72 far 0 92 0 - 7.8-8.2
H ARG 124 - H ARG 103 far 0 65 0 - 7.9-11.9
Violated in 0 structures by 0.00 A.
Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A):
1 out of 1 assignment used, quality = 1.00:
* HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 2.9=100
Violated in 0 structures by 0.00 A.
Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A):
1 out of 5 assignments used, quality = 0.99:
* HB3 TRP 72 + H TRP 72 OK 99 100 100 99 2.2-2.3 1.8/229=74, 2640=68...(11)
QB TYR 52 - H ILE 400 far 0 75 0 - 6.9-7.4
HD3 ARG 78 - H TRP 72 far 0 100 0 - 7.1-10.2
HB2 ASP 37 - H TRP 72 far 0 71 0 - 8.2-9.2
QB TYR 52 - H ARG 403 far 0 80 0 - 9.5-9.9
Violated in 0 structures by 0.00 A.
Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A):
1 out of 3 assignments used, quality = 0.96:
* HB2 TRP 72 + H TRP 72 OK 96 100 100 96 3.2-3.4 1.8/228=69, 2645=58...(7)
QD ARG 123 - H ILE 100 far 0 90 0 - 6.8-8.1
QD ARG 123 - H ARG 103 far 0 94 0 - 9.6-10.5
Violated in 4 structures by 0.00 A.
Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A):
1 out of 5 assignments used, quality = 0.95:
H ALA 102 + H ARG 103 OK 95 98 100 97 2.6-2.7 458=81, 3.0/242=50...(11)
H ALA 102 - H ILE 100 far 0 96 0 - 4.2-4.4
H GLY 106 - H ARG 103 far 0 99 0 - 4.9-5.1
H LEU 84 - H TRP 372 far 0 63 0 - 8.9-9.5
H GLY 106 - H ILE 100 far 0 97 0 - 9.5-9.8
Violated in 0 structures by 0.00 A.
Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A):
1 out of 4 assignments used, quality = 0.92:
H GLN 101 + H ILE 100 OK 92 95 100 98 2.5-2.6 454=84, 1136/235=39...(12)
H GLN 101 - H ARG 103 far 0 92 0 - 3.9-4.0
H LEU 68 - H TRP 72 far 0 90 0 - 6.2-6.7
H GLY 127 - H ILE 100 far 0 83 0 - 8.2-17.7
Violated in 0 structures by 0.00 A.
Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A):
2 out of 18 assignments used, quality = 0.99:
* QD1 ILE 100 + H ILE 100 OK 96 97 100 99 2.6-3.0 2.1/233=48, 3.2/235=43...(21)
QQG VAL 104 + H ARG 103 OK 76 81 100 94 3.2-3.3 3.3/486=39, 4.4/239=26...(16)
QG2 ILE 100 - H ILE 100 far 0 98 0 - 3.7-3.7
QD1 LEU 122 - H ARG 103 far 0 75 0 - 3.8-4.7
QD2 LEU 122 - H ARG 103 far 0 73 0 - 3.9-5.6
QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.1-4.2
QD2 LEU 122 - H ILE 100 far 0 76 0 - 4.1-6.8
HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.2-4.5
QD1 LEU 122 - H ILE 100 far 0 78 0 - 5.0-6.3
QQG VAL 104 - H ILE 100 far 0 85 0 - 5.1-5.4
QD1 ILE 100 - H ARG 103 far 0 94 0 - 5.2-6.2
HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.8-6.5
QD2 LEU 86 - H TRP 72 far 0 90 0 - 6.0-7.9
QG2 VAL 77 - H TRP 72 far 0 89 0 - 7.2-7.5
QD2 LEU 118 - H ARG 103 far 0 70 0 - 8.3-8.5
QG1 VAL 88 - H TRP 372 far 0 77 0 - 8.9-9.5
QG1 VAL 77 - H TRP 72 far 0 83 0 - 9.3-9.6
Violated in 1 structures by 0.00 A.
Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A):
1 out of 3 assignments used, quality = 1.00:
* HG13 ILE 100 + H ILE 100 OK 100 100 100 100 2.2-3.2 3490=70, 3.0/235=64...(17)
HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.4-5.6
Violated in 0 structures by 0.00 A.
Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 5.50 A increased from 4.55 A):
2 out of 3 assignments used, quality = 0.99:
QD1 LEU 96 + H ILE 100 OK 92 92 100 100 5.4-5.6 2.1/284=87, 1609/4.1=86...(9)
QD1 LEU 96 + H ARG 103 OK 89 89 100 100 5.2-5.4 725/486=84, 3591/3583=77...(11)
Violated in 0 structures by 0.00 A.
Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A):
1 out of 14 assignments used, quality = 0.98:
* HB ILE 100 + H ILE 100 OK 98 100 100 98 2.3-2.3 3495=49, 1136/454=40...(20)
HG2 ARG 103 - H ARG 103 far 0 87 0 - 4.0-4.1
HB ILE 100 - H ARG 103 far 0 99 0 - 5.2-5.3
HG LEU 84 - H TRP 372 far 0 90 0 - 5.4-8.4
HG2 ARG 103 - H ILE 100 far 0 90 0 - 5.6-5.8
HB3 ARG 74 - H TRP 72 far 0 71 0 - 6.3-7.0
HG2 ARG 123 - H ILE 100 far 0 100 0 - 6.5-9.7
HB3 ARG 124 - H ILE 100 far 0 87 0 - 6.9-13.6
HG LEU 86 - H TRP 72 far 0 84 0 - 6.9-9.2
HG LEU 87 - H TRP 372 far 0 87 0 - 8.4-8.8
HG2 ARG 123 - H ARG 103 far 0 98 0 - 8.9-11.6
HB3 ARG 124 - H ARG 103 far 0 83 0 - 9.2-15.4
HG2 GLN 91 - H TRP 372 far 0 67 0 - 9.4-10.1
HB3 GLU 41 - H TRP 72 far 0 67 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A):
1 out of 8 assignments used, quality = 0.41:
* QB ALA 43 + H TRP 72 OK 41 51 100 80 2.7-3.0 1652=35, 1632/2.9=30...(9)
HG12 ILE 100 - H ILE 100 far 2 100 3 - 3.6-4.3
QG ARG 74 - H TRP 72 far 0 89 0 - 3.8-4.1
HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.6-7.5
HG12 ILE 100 - H ARG 103 far 0 98 0 - 6.2-6.4
HB3 LEU 122 - H ARG 103 far 0 93 0 - 6.2-7.2
QG ARG 66 - H TRP 72 far 0 85 0 - 7.7-9.1
Violated in 0 structures by 0.00 A.
Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A):
2 out of 3 assignments used, quality = 1.00:
* HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100
HA ILE 100 + H ARG 103 OK 86 98 100 88 3.3-3.4 3455/3.9=27, 3496=27...(9)
HD2 PRO 75 - H TRP 72 far 0 78 0 - 6.5-6.9
Violated in 0 structures by 0.00 A.
Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A):
1 out of 8 assignments used, quality = 0.92:
* HA ARG 103 + H ARG 103 OK 92 92 100 100 2.9-2.9 2.9=98, 3.0/3568=36...(11)
HA GLU 99 - H ILE 100 far 2 87 3 - 3.5-3.6
HA PRO 98 - H ILE 100 far 0 97 0 - 4.6-4.8
HA GLU 99 - H ARG 103 far 0 90 0 - 4.7-4.9
HA PRO 98 - H ARG 103 far 0 99 0 - 6.2-6.3
HA ARG 103 - H ILE 100 far 0 89 0 - 7.1-7.2
HA LEU 118 - H ARG 103 far 0 71 0 - 9.2-9.9
HA LEU 86 - H TRP 72 far 0 68 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.83 A increased from 3.41 A):
1 out of 9 assignments used, quality = 0.99:
QD ARG 103 + H ARG 103 OK 99 99 100 100 3.3-3.9 3560=72, 3552/2.9=60...(17)
QD ARG 103 - H ILE 100 far 0 97 0 - 4.5-6.8
! HD3 PRO 97 - H ILE 100 far 0 99 0 - 4.7-4.8
HA LEU 73 - H TRP 72 far 0 95 0 - 4.8-4.9
HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.8-6.1
QD ARG 124 - H ILE 100 far 0 85 0 - 5.6-12.9
QD ARG 124 - H ARG 103 far 0 89 0 - 5.9-14.6
QD ARG 46 - H TRP 72 far 0 82 0 - 8.0-8.4
HD3 PRO 97 - H ARG 103 far 0 100 0 - 8.5-8.6
Violated in 2 structures by 0.00 A.
Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A):
0 out of 15 assignments used, quality = 0.00:
QB ARG 70 - H TRP 72 far 0 60 0 - 4.2-4.4
HB3 GLN 101 - H ARG 103 far 0 100 0 - 4.5-4.6
HB3 GLN 101 - H ILE 100 far 0 99 0 - 4.9-5.0
HB VAL 104 - H ARG 103 far 0 95 0 - 5.2-5.5
HB3 GLU 125 - H ILE 100 far 0 85 0 - 5.9-13.2
QB ARG 123 - H ILE 100 far 0 77 0 - 6.3-8.0
HG LEU 122 - H ARG 103 far 0 87 0 - 6.7-8.0
QB ARG 46 - H TRP 72 far 0 55 0 - 6.9-7.3
HG LEU 122 - H ILE 100 far 0 83 0 - 6.9-8.9
HB VAL 104 - H ILE 100 far 0 92 0 - 7.4-7.9
QB ARG 123 - H ARG 103 far 0 81 0 - 8.2-10.5
HG LEU 118 - H ARG 103 far 0 87 0 - 8.6-8.9
HB3 PRO 126 - H ILE 100 far 0 57 0 - 9.7-17.9
HB3 GLU 125 - H ARG 103 far 0 89 0 - 9.8-14.4
HB2 LEU 93 - H ARG 103 far 0 78 0 - 9.9-10.4
Violated in 20 structures by 0.91 A.
Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A):
1 out of 6 assignments used, quality = 0.96:
QB ALA 102 + H ARG 103 OK 96 100 100 96 2.9-3.0 1794=79, 3.0/230=45...(8)
QB ALA 102 - H ILE 100 far 0 98 0 - 4.8-5.0
HB3 LEU 118 - H ARG 103 far 0 76 0 - 6.9-7.5
QB ALA 42 - H TRP 72 far 0 95 0 - 7.0-7.5
HB3 LEU 118 - H ILE 100 far 0 73 0 - 9.1-9.5
Violated in 1 structures by 0.00 A.
Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A):
1 out of 8 assignments used, quality = 0.91:
QG GLU 99 + H ILE 100 OK 91 93 100 98 1.9-2.6 2.1/3453=62, 3450=55...(8)
QG GLU 99 - H ARG 103 far 0 90 0 - 4.9-5.6
HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.7-5.8
HG2 GLN 101 - H ILE 100 far 0 78 0 - 6.6-6.8
HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.2-8.4
HB VAL 88 - H TRP 372 far 0 49 0 - 8.9-10.8
HB2 LEU 87 - H TRP 72 far 0 58 0 - 9.4-10.0
HB2 LEU 87 - H TRP 372 far 0 58 0 - 9.6-10.4
Violated in 0 structures by 0.00 A.
Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 4.04 A increased from 3.80 A):
1 out of 3 assignments used, quality = 0.96:
* HA GLN 101 + H ARG 103 OK 96 97 100 100 3.9-4.0 3522=75, 3.6/230=66...(12)
HA GLN 101 - H ILE 100 far 0 94 0 - 5.1-5.2
HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.4-9.5
Violated in 2 structures by 0.00 A.
Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A):
1 out of 13 assignments used, quality = 0.97:
* HD2 PRO 97 + H ILE 100 OK 97 97 100 99 3.5-3.7 2.3/3418=59, 3.0/246=57...(10)
HA VAL 104 - H ARG 103 far 0 65 0 - 5.2-5.2
HD3 PRO 98 - H ILE 100 far 0 94 0 - 5.4-5.7
QA GLY 128 - H ILE 100 far 0 90 0 - 6.2-19.2
HD2 PRO 97 - H ARG 103 far 0 99 0 - 6.8-7.0
HA ARG 66 - H TRP 72 far 0 65 0 - 7.5-8.2
QA GLY 128 - H ARG 103 far 0 93 0 - 7.5-19.0
HA VAL 104 - H ILE 100 far 0 62 0 - 8.4-8.7
HD2 PRO 40 - H TRP 72 far 0 72 0 - 8.5-9.2
HD3 PRO 98 - H ARG 103 far 0 97 0 - 9.0-9.1
HA GLU 81 - H TRP 372 far 0 91 0 - 9.1-9.8
HD2 PRO 126 - H ILE 100 far 0 99 0 - 9.5-16.6
HA GLU 54 - H ILE 400 far 0 97 0 - 9.7-10.4
Violated in 0 structures by 0.00 A.
Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A):
1 out of 5 assignments used, quality = 0.76:
* HB2 PRO 97 + H ILE 100 OK 76 77 100 99 3.1-3.1 3.0/245=63, 2.3/3418=63...(8)
HB2 CYS 69 - H TRP 72 far 0 95 0 - 5.1-5.6
HD3 ARG 44 - H TRP 72 far 0 94 0 - 7.2-8.9
HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.5-7.6
HG2 MET 83 - H TRP 72 far 0 92 0 - 9.0-10.1
Violated in 0 structures by 0.00 A.
Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A):
1 out of 2 assignments used, quality = 0.88:
* HA CYS 69 + H TRP 72 OK 88 100 100 89 3.6-3.8 2553/228=45, 2538=38...(6)
HD2 ARG 66 - H TRP 72 far 0 76 0 - 9.1-12.2
Violated in 0 structures by 0.00 A.
Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A):
1 out of 4 assignments used, quality = 0.99:
* HZ2 TRP 72 + HE1 TRP 72 OK 99 99 100 100 2.8-2.8 2.8=100
HH2 TRP 72 - HE1 TRP 72 far 0 61 0 - 5.0-5.0
H TRP 72 - HE1 TRP 72 far 0 71 0 - 6.7-6.8
QE PHE 47 - HE1 TRP 72 far 0 99 0 - 7.5-8.8
Violated in 0 structures by 0.00 A.
Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A):
1 out of 3 assignments used, quality = 0.99:
* HD1 TRP 72 + HE1 TRP 72 OK 99 99 100 100 2.6-2.6 2.6=100
H LEU 86 - HE1 TRP 72 far 0 93 0 - 5.4-6.0
HZ PHE 47 - HE1 TRP 72 far 0 99 0 - 9.7-10.8
Violated in 0 structures by 0.00 A.
Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.50 A increased from 5.31 A):
1 out of 1 assignment used, quality = 0.79:
HA LEU 87 + HE1 TRP 72 OK 79 85 100 93 5.4-5.9 121/2.8=80, 120/5.0=67
Violated in 19 structures by 0.26 A.
Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A):
2 out of 4 assignments used, quality = 0.99:
QB PRO 40 + HE1 TRP 72 OK 93 93 100 100 3.0-3.9 220/2.6=94, ~51=58...(9)
HB3 TRP 72 + HE1 TRP 72 OK 88 92 100 97 5.3-5.3 5.3=71, ~50=50...(8)
HD3 ARG 78 - HE1 TRP 72 far 0 74 0 - 5.4-7.2
HA ARG 44 - HE1 TRP 72 far 0 89 0 - 5.5-5.9
Violated in 0 structures by 0.00 A.
Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A):
1 out of 3 assignments used, quality = 0.76:
HD3 ARG 44 + HE1 TRP 72 OK 76 76 100 100 2.2-4.4 186/2.8=63, ~185=55...(12)
HB2 CYS 69 - HE1 TRP 72 far 0 90 0 - 7.4-8.7
HG2 MET 83 - HE1 TRP 72 far 0 97 0 - 8.1-10.1
Violated in 0 structures by 0.00 A.
Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A):
1 out of 5 assignments used, quality = 0.99:
HB3 ARG 44 + HE1 TRP 72 OK 99 99 100 100 3.8-4.9 226/2.6=76, 1.8/1360=65...(11)
! QD1 LEU 73 - HE1 TRP 72 far 0 96 0 - 5.8-6.3
QD1 LEU 73 - HE1 TRP 372 far 0 96 0 - 8.4-9.3
QD2 LEU 62 - HE1 TRP 372 far 0 99 0 - 9.6-10.2
Violated in 1 structures by 0.01 A.
Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A):
1 out of 2 assignments used, quality = 0.99:
* QD2 LEU 73 + HE1 TRP 72 OK 99 99 100 100 3.4-3.8 1791=90, 198/2.8=86...(14)
QD2 LEU 73 - HE1 TRP 372 far 0 99 0 - 9.4-10.2
Violated in 0 structures by 0.00 A.
Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A):
1 out of 1 assignment used, quality = 0.99:
* HG3 ARG 44 + HE1 TRP 72 OK 99 99 100 100 2.9-4.4 199/2.8=88, 3.0/253=80...(12)
Violated in 0 structures by 0.00 A.
Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A):
1 out of 4 assignments used, quality = 0.99:
* HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 3.4-3.9 3.5=100
HA ARG 44 - HE22 GLN 71 far 0 83 0 - 9.4-10.9
HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 9.6-11.0
QB PRO 40 - HE22 GLN 71 far 0 76 0 - 9.9-11.5
Violated in 1 structures by 0.00 A.
Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A):
1 out of 4 assignments used, quality = 0.99:
* HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-3.1 3.5=100
HA ARG 44 - HE21 GLN 71 far 0 83 0 - 8.7-10.1
HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.0-10.0
QB PRO 40 - HE21 GLN 71 far 0 76 0 - 9.5-11.0
Violated in 0 structures by 0.00 A.
Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 3.93 A):
1 out of 1 assignment used, quality = 0.71:
* HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 3.4-3.9 3.5=100
Violated in 0 structures by 0.00 A.
Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A):
1 out of 3 assignments used, quality = 1.00:
HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 2.9-3.3 270/1.7=81, 2467=62...(8)
HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 8.0-9.2
HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 8.0-9.6
Violated in 0 structures by 0.00 A.
Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A):
1 out of 1 assignment used, quality = 0.85:
* HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.1-3.1 3.5=100
Violated in 0 structures by 0.00 A.
Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A):
1 out of 3 assignments used, quality = 0.99:
HG3 GLU 67 + HE21 GLN 71 OK 99 100 100 99 1.9-2.5 2469=70, 268/1.7=69...(8)
HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.5-8.4
HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 8.7-10.5
Violated in 0 structures by 0.00 A.
Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A):
1 out of 3 assignments used, quality = 0.99:
* HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.8-2.3 2624=78, 2.5/275=66...(9)
QB PRO 40 - H GLN 71 far 0 76 0 - 6.9-8.2
HA ARG 44 - H GLN 71 far 0 83 0 - 7.1-7.8
Violated in 0 structures by 0.00 A.
Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A):
1 out of 2 assignments used, quality = 0.94:
* HG3 GLN 71 + H GLN 71 OK 94 95 100 100 2.3-3.3 2628=79, 1.8/271=79...(7)
HG2 GLU 81 - H GLN 371 far 0 85 0 - 8.9-12.1
Violated in 0 structures by 0.00 A.
Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A):
1 out of 2 assignments used, quality = 0.96:
HD3 ARG 70 + H GLN 71 OK 96 97 100 100 3.7-4.1 3.3/276=78, 1.8/274=78...(8)
HD3 PRO 75 - H GLN 71 far 0 71 0 - 6.4-6.8
Violated in 0 structures by 0.00 A.
Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A):
1 out of 4 assignments used, quality = 0.80:
HD2 ARG 70 + H GLN 71 OK 80 81 100 100 2.7-3.7 3.3/276=78, 1.8/273=78...(9)
HB2 PHE 47 - H GLN 71 far 0 73 0 - 5.7-7.6
HA LEU 73 - H GLN 71 far 0 93 0 - 6.9-7.1
QD ARG 46 - H GLN 71 far 0 100 0 - 8.1-8.8
Violated in 0 structures by 0.00 A.
Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A):
1 out of 6 assignments used, quality = 0.95:
* QB GLN 71 + H GLN 71 OK 95 97 100 97 2.4-2.8 3.4=74, 2.5/271=50...(9)
QB GLU 67 - H GLN 71 far 0 98 0 - 4.4-5.2
HG3 MET 83 - H GLN 71 far 0 85 0 - 9.1-10.5
HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.2-10.2
QB GLU 85 - H GLN 371 far 0 99 0 - 9.7-10.4
HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.7-11.3
Violated in 0 structures by 0.00 A.
Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A):
1 out of 4 assignments used, quality = 0.67:
QB ARG 70 + H GLN 71 OK 67 71 100 95 2.2-2.4 4.0=60, 3.4/222=45...(9)
QG PRO 75 - H GLN 71 far 0 89 0 - 7.1-7.6
QB GLU 76 - H GLN 71 far 0 95 0 - 8.6-9.6
HB2 GLU 81 - H GLN 371 far 0 97 0 - 8.7-10.0
Violated in 0 structures by 0.00 A.
Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A):
0 out of 5 assignments used, quality = 0.00:
QD1 LEU 84 - H GLN 371 far 0 93 0 - 6.0-6.4
QD1 LEU 87 - H GLN 371 far 0 93 0 - 6.4-6.9
QD1 LEU 65 - H GLN 71 far 0 100 0 - 8.8-10.1
QD2 LEU 45 - H GLN 71 far 0 73 0 - 9.8-11.5
Violated in 20 structures by 0.83 A.
Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 5.11 A increased from 4.54 A):
1 out of 4 assignments used, quality = 0.99:
* QD2 LEU 68 + H GLN 71 OK 99 100 100 99 4.5-4.9 809/2516=79, 2507/271=70...(8)
QD2 LEU 87 - H GLN 371 far 0 60 0 - 7.2-7.4
HG LEU 65 - H GLN 71 far 0 99 0 - 8.3-11.0
Violated in 0 structures by 0.00 A.
Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A):
2 out of 3 assignments used, quality = 1.00:
QB GLU 67 + HE21 GLN 71 OK 97 98 100 99 2.0-4.0 2.5/270=69, 2.5/2473=64...(8)
* QB GLN 71 + HE21 GLN 71 OK 97 97 100 99 3.5-3.9 4.0=99
HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 6.8-7.7
Violated in 0 structures by 0.00 A.
Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A):
2 out of 3 assignments used, quality = 0.98:
* QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.9-4.1 4.0=100
QB GLU 67 + HE22 GLN 71 OK 24 98 25 99 2.5-5.0 2.5/268=68, 2.5/2471=54...(8)
HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.1-8.2
Violated in 0 structures by 0.00 A.
Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A):
1 out of 2 assignments used, quality = 0.98:
QD2 LEU 68 + HE22 GLN 71 OK 98 100 100 98 2.8-4.4 282/1.7=71, 2507/3.5=60...(7)
HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.9-13.3
Violated in 0 structures by 0.00 A.
Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A):
1 out of 3 assignments used, quality = 1.00:
QD2 LEU 68 + HE21 GLN 71 OK 100 100 100 100 2.4-3.9 281/1.7=88, 2507/3.5=67...(7)
HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.2-11.7
QD2 LEU 87 - HE21 GLN 371 far 0 60 0 - 10.0-10.6
Violated in 0 structures by 0.00 A.
Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A):
1 out of 4 assignments used, quality = 0.80:
QD1 LEU 73 + H TRP 72 OK 80 85 95 99 4.3-5.7 2.1/1341=69, 1928/315=68...(9)
HB3 ARG 44 - H TRP 72 poor 20 100 20 - 5.6-7.0
?HB3 LEU 73 - H TRP 72 poor 19 42 45 - 5.2-5.8
QD1 LEU 73 - H TRP 372 far 0 85 0 - 9.7-11.2
Violated in 1 structures by 0.03 A.
Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A):
1 out of 2 assignments used, quality = 0.44:
QD2 LEU 96 + H ILE 100 OK 44 98 45 100 5.3-6.2 3465/4.1=76, 3464/235=70...(11)
QD2 LEU 96 - H ARG 103 far 0 100 0 - 6.7-7.5
Violated in 20 structures by 0.73 A.
Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.79 A increased from 4.03 A):
1 out of 7 assignments used, quality = 0.95:
HG2 ARG 70 + H GLN 71 OK 95 95 100 100 4.6-4.8 2.5/276=95, 1193/3.5=71...(8)
QB LEU 84 - H GLN 371 far 2 100 3 - 5.3-6.1
HG2 ARG 78 - H GLN 71 far 0 97 0 - 9.1-11.2
QE MET 83 - H GLN 71 far 0 90 0 - 9.7-10.5
HB2 LEU 86 - H GLN 71 far 0 99 0 - 9.7-10.4
QD LYS 80 - H GLN 371 far 0 90 0 - 9.9-11.6
Violated in 1 structures by 0.00 A.
Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.70 A increased from 4.17 A):
1 out of 4 assignments used, quality = 0.71:
QG ARG 74 + H GLN 71 OK 71 93 100 76 4.4-4.6 2655/3.5=55, 2614/271=47
QG ARG 66 - H GLN 71 far 0 85 0 - 5.7-7.3
QB ALA 63 - H GLN 71 far 0 76 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A):
0 out of 1 assignment used, quality = 0.00:
HA HIS 51 - H GLY 428 far 0 100 0 - 8.5-28.6
Violated in 20 structures by 17.83 A.
Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A):
0 out of 1 assignment used, quality = 0.00:
HA VAL 104 - H GLY 128 far 0 85 0 - 8.4-18.8
Violated in 20 structures by 8.86 A.
Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A):
1 out of 2 assignments used, quality = 1.00:
* H ARG 74 + H LEU 73 OK 100 100 100 100 2.3-2.6 290=100, 4.6/753=33...(13)
H ARG 48 - H LEU 73 far 0 76 0 - 9.2-9.8
Violated in 0 structures by 0.00 A.
Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A):
1 out of 3 assignments used, quality = 1.00:
H LEU 73 + H ARG 74 OK 100 100 100 100 2.3-2.6 289=98, 753/4.6=32...(13)
H ARG 70 - H ARG 74 far 0 60 0 - 5.2-5.4
H GLU 41 - H ARG 74 far 0 63 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A):
1 out of 3 assignments used, quality = 0.95:
* H TRP 72 + H ARG 74 OK 95 100 100 95 3.6-4.0 315/290=58, 2671/3.0=45...(7)
HZ2 TRP 72 - H ARG 74 far 0 93 0 - 8.5-8.8
QE PHE 47 - H ARG 74 far 0 87 0 - 8.9-9.4
Violated in 0 structures by 0.00 A.
Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 5.42 A increased from 4.81 A):
1 out of 1 assignment used, quality = 1.00:
H GLU 76 + H ARG 74 OK 100 100 100 100 5.0-5.2 305=100, 310/313=77...(8)
Violated in 0 structures by 0.00 A.
Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A):
1 out of 2 assignments used, quality = 1.00:
* H ARG 78 + H VAL 77 OK 100 100 100 100 1.8-1.9 295=100, 1027/1737=41...(11)
H LEU 84 - H VAL 377 far 0 68 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A):
1 out of 1 assignment used, quality = 0.98:
H GLU 76 + H VAL 77 OK 98 100 100 98 2.4-2.6 307=77, 296/295=39...(10)
Violated in 0 structures by 0.00 A.
Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A):
1 out of 1 assignment used, quality = 0.99:
H VAL 77 + H ARG 78 OK 99 100 100 99 1.8-1.9 293=86, 1737/1027=38...(11)
Violated in 0 structures by 0.00 A.
Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A):
1 out of 1 assignment used, quality = 1.00:
H GLU 76 + H ARG 78 OK 100 100 100 100 3.8-4.0 306=83, 294/295=74...(11)
Violated in 3 structures by 0.00 A.
Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A):
1 out of 1 assignment used, quality = 0.98:
* H SER 79 + H ARG 78 OK 98 98 100 100 4.4-4.5 4.6=100
Violated in 0 structures by 0.00 A.
Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A):
1 out of 1 assignment used, quality = 0.97:
* HA ARG 78 + H ARG 78 OK 97 97 100 100 2.9-2.9 2.9=100
Violated in 0 structures by 0.00 A.
Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A):
0 out of 0 assignments used, quality = 0.00:
Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.86 A increased from 4.58 A):
1 out of 1 assignment used, quality = 0.94:
* HA GLU 76 + H ARG 78 OK 94 95 100 100 4.7-4.9 3.5/295=89, 3.0/296=81...(4)
Violated in 1 structures by 0.00 A.
Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 5.50 A increased from 4.92 A):
1 out of 3 assignments used, quality = 0.99:
HD2 PRO 75 + H ARG 78 OK 99 100 100 100 5.4-5.7 304/295=77, 310/296=72...(5)
HB3 SER 79 - H ARG 78 far 0 100 0 - 7.0-7.3
HA GLN 71 - H ARG 78 far 0 90 0 - 8.8-9.4
Violated in 16 structures by 0.06 A.
Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A):
1 out of 1 assignment used, quality = 0.95:
* HA VAL 77 + H VAL 77 OK 95 95 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A):
1 out of 1 assignment used, quality = 0.99:
* HA GLU 76 + H VAL 77 OK 99 99 100 100 3.3-3.4 3.5=100
Violated in 0 structures by 0.00 A.
Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.12 A):
1 out of 3 assignments used, quality = 0.98:
HD2 PRO 75 + H VAL 77 OK 98 100 100 99 4.7-4.9 310/294=74, 1735/1737=66...(5)
HA GLN 71 - H VAL 77 far 0 90 0 - 8.4-8.8
HB3 SER 79 - H VAL 77 far 0 100 0 - 8.6-8.8
Violated in 0 structures by 0.00 A.
Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A):
1 out of 1 assignment used, quality = 1.00:
H ARG 74 + H GLU 76 OK 100 100 100 100 5.0-5.2 292=91, 313/310=73...(7)
Violated in 1 structures by 0.00 A.
Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A):
1 out of 2 assignments used, quality = 1.00:
H ARG 78 + H GLU 76 OK 100 100 100 100 3.8-4.0 296=100, 295/294=81...(11)
H LEU 84 - H GLU 376 far 0 87 0 - 7.8-8.3
Violated in 0 structures by 0.00 A.
Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A):
1 out of 1 assignment used, quality = 1.00:
* H VAL 77 + H GLU 76 OK 100 100 100 100 2.4-2.6 294=100, 295/296=47...(10)
Violated in 0 structures by 0.00 A.
Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A):
1 out of 2 assignments used, quality = 0.92:
* HA PRO 75 + H GLU 76 OK 92 92 100 100 3.4-3.5 3.6=100
HA PRO 75 - H GLU 376 far 0 92 0 - 9.8-10.9
Violated in 0 structures by 0.00 A.
Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLU 76 + H GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100
HA GLU 67 - H GLU 76 far 0 89 0 - 9.9-10.7
Violated in 0 structures by 0.00 A.
Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A):
1 out of 3 assignments used, quality = 0.99:
HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.7-2.8 1.8/311=77, 304/294=47...(9)
HA GLN 71 - H GLU 76 far 0 73 0 - 7.4-8.0
HB3 SER 79 - H GLU 376 far 0 99 0 - 9.3-10.2
Violated in 0 structures by 0.00 A.
Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A):
1 out of 2 assignments used, quality = 0.81:
HD3 PRO 75 + H GLU 76 OK 81 83 100 97 3.8-3.9 1.8/310=79, 2705=46...(7)
QD ARG 74 - H GLU 76 far 5 100 5 - 5.0-6.5
Violated in 0 structures by 0.00 A.
Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A):
0 out of 0 assignments used, quality = 0.00:
Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A):
1 out of 2 assignments used, quality = 0.98:
* HD2 PRO 75 + H ARG 74 OK 98 100 100 99 3.1-3.3 2706=63, 1.8/2704=56...(12)
HA GLN 71 - H ARG 74 far 16 90 18 - 4.0-4.3
Violated in 0 structures by 0.00 A.
Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A):
1 out of 1 assignment used, quality = 1.00:
HA ARG 70 + H ARG 74 OK 100 100 100 100 2.7-3.0 2610=97, 2687/313=42...(14)
Violated in 0 structures by 0.00 A.
Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A):
1 out of 1 assignment used, quality = 0.91:
* H TRP 72 + H LEU 73 OK 91 97 100 95 2.0-2.2 226=46, 228/750=39...(11)
Violated in 0 structures by 0.00 A.
Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.77 A increased from 4.24 A):
1 out of 1 assignment used, quality = 0.61:
HD1 TRP 72 + H LEU 73 OK 61 63 100 98 4.5-4.8 3.9/750=70, 3.9/2646=61...(5)
Violated in 2 structures by 0.01 A.
Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A):
1 out of 1 assignment used, quality = 1.00:
* HA TRP 72 + H LEU 73 OK 100 100 100 100 3.5-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A):
0 out of 0 assignments used, quality = 0.00:
Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A):
1 out of 1 assignment used, quality = 0.94:
HA ARG 70 + H LEU 73 OK 94 98 100 95 2.9-3.0 2610/290=64...(8)
Violated in 0 structures by 0.00 A.
Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A):
1 out of 1 assignment used, quality = 0.97:
H MET 83 + H SER 79 OK 97 97 100 99 3.6-4.2 349=82, 347/322=65...(7)
Violated in 0 structures by 0.00 A.
Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.55 A increased from 4.28 A):
1 out of 2 assignments used, quality = 0.83:
H ARG 78 + H SER 79 OK 83 83 100 100 4.4-4.5 4.6=97, 2.9/328=87...(9)
H LEU 73 - H SER 79 far 0 92 0 - 9.8-10.4
Violated in 2 structures by 0.00 A.
Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A):
1 out of 2 assignments used, quality = 0.96:
H GLN 82 + H SER 79 OK 96 97 100 99 3.5-3.7 340=90, 1056/1031=55...(7)
H GLU 85 - H SER 79 far 0 96 0 - 7.1-7.7
Violated in 0 structures by 0.00 A.
Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A):
1 out of 1 assignment used, quality = 0.97:
H LYS 80 + H SER 79 OK 97 97 100 100 4.5-4.6 4.7=100
Violated in 0 structures by 0.00 A.
Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A):
0 out of 1 assignment used, quality = 0.00:
H LEU 87 - H SER 79 far 0 83 0 - 9.6-10.0
Violated in 20 structures by 4.55 A.
Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A):
0 out of 0 assignments used, quality = 0.00:
Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.49 A):
1 out of 3 assignments used, quality = 0.79:
* HB3 SER 79 + H SER 79 OK 79 97 100 81 2.8-3.0 4.2=59, 1.8/330=35...(4)
HD2 PRO 75 - H SER 79 far 0 95 0 - 8.7-9.1
HD2 PRO 75 - H SER 379 far 0 95 0 - 9.9-10.7
Violated in 0 structures by 0.00 A.
Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A):
2 out of 3 assignments used, quality = 1.00:
* HA SER 79 + H SER 79 OK 100 100 100 100 2.9-2.9 3.0=100
HB2 SER 79 + H SER 79 OK 91 100 100 91 3.6-3.8 1.8/326=70, 4.2=56...(5)
HA VAL 77 - H SER 79 far 0 89 0 - 6.7-6.8
Violated in 0 structures by 0.00 A.
Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A):
1 out of 1 assignment used, quality = 0.66:
HA ARG 78 + H SER 79 OK 66 68 100 96 2.5-2.7 3.6=75, 3.0/1035=45...(8)
Violated in 0 structures by 0.00 A.
Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 81 + H LYS 80 OK 100 100 100 100 3.0-3.1 4.4=100
Violated in 0 structures by 0.00 A.
Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A):
2 out of 3 assignments used, quality = 1.00:
* HA SER 79 + H SER 79 OK 100 100 100 100 2.9-2.9 3.0=100
HB2 SER 79 + H SER 79 OK 91 100 100 91 3.6-3.8 1.8/326=70, 4.2=56...(5)
HA VAL 77 - H SER 79 far 0 89 0 - 6.7-6.8
Violated in 0 structures by 0.00 A.
Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A):
2 out of 4 assignments used, quality = 1.00:
* HA SER 79 + H LYS 80 OK 100 100 100 100 2.3-2.4 3.6=100
HB2 SER 79 + H LYS 80 OK 97 100 100 97 2.6-2.9 4.5=73, 1.8/332=67...(7)
HA VAL 77 - H LYS 80 far 0 89 0 - 8.4-9.0
HA SER 79 - H LYS 380 far 0 100 0 - 9.8-11.1
Violated in 0 structures by 0.00 A.
Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A):
1 out of 2 assignments used, quality = 0.99:
* HB3 SER 79 + H LYS 80 OK 99 100 100 99 3.1-3.5 4.5=92, 326/4.7=51...(4)
HD2 PRO 75 - H LYS 380 far 0 100 0 - 7.0-7.6
Violated in 0 structures by 0.00 A.
Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A):
1 out of 3 assignments used, quality = 1.00:
* HA LYS 80 + H LYS 80 OK 100 100 100 100 2.7-2.7 3.0=100
HA LYS 80 - H LYS 380 far 0 100 0 - 7.8-9.3
HA LEU 84 - H LYS 80 far 0 78 0 - 9.1-9.5
Violated in 0 structures by 0.00 A.
Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A):
1 out of 1 assignment used, quality = 0.99:
H LYS 80 + H GLU 81 OK 99 100 100 100 3.0-3.1 4.4=78, 4.1/1049=54...(10)
Violated in 0 structures by 0.00 A.
Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A):
1 out of 2 assignments used, quality = 0.96:
H GLN 82 + H GLU 81 OK 96 97 100 99 2.5-2.8 339=82, 4.5/1050=36...(13)
H GLU 85 - H GLU 81 far 0 96 0 - 5.9-6.4
Violated in 0 structures by 0.00 A.
Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A):
1 out of 1 assignment used, quality = 0.94:
* H MET 83 + H GLU 81 OK 94 95 100 100 4.0-4.7 350=89, 347/335=78...(9)
Violated in 0 structures by 0.00 A.
Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.37 A increased from 5.06 A):
1 out of 3 assignments used, quality = 0.97:
* H LEU 84 + H GLU 81 OK 97 97 100 100 5.1-5.3 2917/3.0=86, 353/336=73...(4)
H ARG 78 - H GLU 81 far 0 97 0 - 9.0-9.4
H ARG 78 - H GLU 381 far 0 97 0 - 9.8-10.8
Violated in 0 structures by 0.00 A.
Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A):
1 out of 1 assignment used, quality = 0.99:
* H MET 83 + H GLN 82 OK 99 99 100 100 2.4-2.7 347=96, 4.8/1056=33...(10)
Violated in 0 structures by 0.00 A.
Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A):
1 out of 1 assignment used, quality = 0.96:
* H GLU 81 + H GLN 82 OK 96 97 100 100 2.5-2.8 335=93, 3.9/1062=39...(13)
Violated in 0 structures by 0.00 A.
Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A):
1 out of 1 assignment used, quality = 0.92:
* H SER 79 + H GLN 82 OK 92 93 100 99 3.5-3.7 322=89, 1031/1056=53...(7)
Violated in 0 structures by 0.00 A.
Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A):
1 out of 1 assignment used, quality = 0.96:
* HA GLN 82 + H GLN 82 OK 96 96 100 100 2.8-2.9 2.9=100
Violated in 0 structures by 0.00 A.
Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A):
2 out of 3 assignments used, quality = 0.98:
HB2 SER 79 + H GLN 82 OK 87 100 100 88 3.7-4.3 4.2/340=56, 344/335=49...(5)
* HA SER 79 + H GLN 82 OK 85 100 100 85 4.2-4.5 3.0/340=73, 1644/1646=21...(4)
HA VAL 77 - H GLN 82 far 0 89 0 - 9.9-10.3
Violated in 0 structures by 0.00 A.
Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A):
0 out of 0 assignments used, quality = 0.00:
Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 4.10 A increased from 3.85 A):
2 out of 2 assignments used, quality = 0.96:
HB2 SER 79 + H GLU 81 OK 95 100 100 95 3.6-4.1 1.8/346=77, 4.5/334=42...(6)
* HA SER 79 + H GLU 81 OK 25 100 28 90 4.6-4.9 3.0/346=60, 3.6/334=53...(5)
Violated in 0 structures by 0.00 A.
Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A):
1 out of 1 assignment used, quality = 1.00:
* HA GLU 81 + H GLU 81 OK 100 100 100 100 2.7-2.8 3.0=100
Violated in 0 structures by 0.00 A.
Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A):
1 out of 3 assignments used, quality = 0.77:
* HB3 SER 79 + H GLU 81 OK 77 89 100 87 3.0-3.5 1.8/344=59, 4.5/334=42...(5)
HA GLN 82 - H GLU 81 far 0 65 0 - 5.1-5.3
HD2 PRO 75 - H GLU 381 far 0 83 0 - 6.0-6.5
Violated in 0 structures by 0.00 A.
Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A):
1 out of 2 assignments used, quality = 0.93:
H GLN 82 + H MET 83 OK 93 97 100 96 2.4-2.7 338=74, 335/350=26...(10)
H GLU 85 - H MET 83 far 0 96 0 - 3.9-4.6
Violated in 0 structures by 0.00 A.
Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A):
1 out of 3 assignments used, quality = 0.99:
H LEU 84 + H MET 83 OK 99 100 100 99 2.5-2.9 353=85, 1078/4.1=35...(12)
H ARG 78 - H MET 83 far 0 68 0 - 6.3-7.1
H LEU 84 - H MET 383 far 0 100 0 - 8.7-9.7
Violated in 0 structures by 0.00 A.
Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A):
1 out of 2 assignments used, quality = 0.98:
* H SER 79 + H MET 83 OK 98 98 100 100 3.6-4.2 320=96, 322/347=71...(7)
H LEU 89 - H MET 83 far 0 73 0 - 9.9-10.2
Violated in 0 structures by 0.00 A.
Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.80 A increased from 4.52 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 81 + H MET 83 OK 100 100 100 100 4.0-4.7 336=94, 335/347=84...(9)
Violated in 0 structures by 0.00 A.
Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A):
1 out of 2 assignments used, quality = 0.99:
* HA MET 83 + H MET 83 OK 99 99 100 100 2.7-2.9 3.0=100
HA MET 83 - H MET 383 far 0 99 0 - 8.0-8.9
Violated in 0 structures by 0.00 A.
Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A):
1 out of 1 assignment used, quality = 1.00:
HA GLN 82 + H MET 83 OK 100 100 100 100 3.4-3.6 3.6=100
Violated in 0 structures by 0.00 A.
Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A):
1 out of 2 assignments used, quality = 0.94:
* H MET 83 + H LEU 84 OK 94 95 100 100 2.5-2.9 348=94, 4.1/1078=38...(12)
H MET 83 - H LEU 384 far 0 95 0 - 8.7-9.7
Violated in 0 structures by 0.00 A.
Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A):
1 out of 2 assignments used, quality = 0.99:
H GLU 85 + H LEU 84 OK 99 100 100 99 2.4-2.8 355=90, 1087/1079=52...(8)
H GLN 82 - H LEU 84 far 0 68 0 - 4.0-4.4
Violated in 0 structures by 0.00 A.
Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A):
1 out of 1 assignment used, quality = 1.00:
* H LEU 84 + H GLU 85 OK 100 100 100 100 2.4-2.8 354=100, 1079/1087=55...(8)
Violated in 0 structures by 0.00 A.
Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A):
1 out of 1 assignment used, quality = 0.93:
* H MET 83 + H GLU 85 OK 93 95 100 99 3.9-4.6 353/354=82, 3.6/385=69...(5)
Violated in 0 structures by 0.00 A.
Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.83 A increased from 4.54 A):
1 out of 1 assignment used, quality = 0.99:
* H LEU 87 + H GLU 85 OK 99 100 100 100 4.3-4.8 363/360=81, 3017/3.5=62...(9)
Violated in 0 structures by 0.00 A.
Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A):
1 out of 2 assignments used, quality = 0.94:
H LEU 86 + H GLU 85 OK 94 95 100 99 2.7-2.9 360=91, 3009/1087=35...(10)
HZ PHE 47 - H GLU 385 far 0 76 0 - 7.4-8.2
Violated in 0 structures by 0.00 A.
Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A):
1 out of 2 assignments used, quality = 1.00:
H LEU 87 + H LEU 86 OK 100 100 100 100 2.4-2.8 363=94, 1108/1096=33...(18)
H LEU 87 - H LEU 386 far 0 100 0 - 9.2-10.2
Violated in 0 structures by 0.00 A.
Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 85 + H LEU 86 OK 100 100 100 100 2.7-2.9 358=94, 1087/3009=36...(10)
H GLN 82 - H LEU 86 far 0 68 0 - 5.8-6.5
Violated in 0 structures by 0.00 A.
Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 84 + H LEU 86 OK 100 100 100 100 3.7-4.0 354/360=79, 2.9/383=69...(6)
H ARG 78 - H LEU 86 far 0 85 0 - 9.8-10.2
H LEU 84 - H LEU 386 far 0 100 0 - 10.0-10.7
Violated in 0 structures by 0.00 A.
Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A):
1 out of 1 assignment used, quality = 0.99:
* H VAL 88 + H LEU 86 OK 99 100 100 100 3.5-3.8 364/359=73, 372/3.6=62...(13)
Violated in 0 structures by 0.00 A.
Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A):
1 out of 5 assignments used, quality = 1.00:
* H LEU 86 + H LEU 87 OK 100 100 100 100 2.4-2.8 359=100, 1096/1108=34...(20)
HZ PHE 47 - H LEU 387 far 0 92 0 - 5.3-6.4
HD1 TRP 72 - H LEU 87 far 0 87 0 - 7.7-8.1
HZ PHE 47 - H LEU 87 far 0 92 0 - 8.7-9.9
H LEU 86 - H LEU 387 far 0 100 0 - 9.2-10.2
Violated in 0 structures by 0.00 A.
Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A):
1 out of 2 assignments used, quality = 0.95:
H VAL 88 + H LEU 87 OK 95 96 100 100 2.4-2.6 369=88, 1123/1104=38...(15)
H VAL 88 - H LEU 387 far 0 96 0 - 8.6-9.3
Violated in 0 structures by 0.00 A.
Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A):
1 out of 2 assignments used, quality = 0.99:
* H LEU 89 + H VAL 88 OK 99 99 100 100 2.6-2.8 401=98, 1130/1117=59...(10)
H LEU 68 - H VAL 388 far 0 100 0 - 8.4-9.3
Violated in 0 structures by 0.00 A.
Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A):
1 out of 2 assignments used, quality = 0.96:
* H LEU 89 + H LEU 87 OK 96 99 100 97 4.1-4.3 365/369=73, 3088/3.6=61...(4)
H SER 79 - H LEU 87 far 0 71 0 - 9.6-10.0
Violated in 0 structures by 0.00 A.
Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 90 + H VAL 88 OK 100 100 100 100 4.5-4.9 405=91, 404/401=78...(8)
Violated in 0 structures by 0.00 A.
Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A):
2 out of 2 assignments used, quality = 0.93:
H GLN 91 + H VAL 88 OK 80 85 100 94 4.9-5.3 1159/1122=56, 4.7/367=50...(5)
* H GLU 85 + H VAL 88 OK 65 65 100 100 4.7-4.9 2.9/372=82, 3.5/3020=55...(8)
Violated in 0 structures by 0.00 A.
Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 87 + H VAL 88 OK 100 100 100 100 2.4-2.6 364=96, 1104/1123=42...(14)
H LEU 87 - H VAL 388 far 0 100 0 - 8.6-9.3
Violated in 0 structures by 0.00 A.
Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A):
2 out of 3 assignments used, quality = 1.00:
H LEU 86 + H VAL 88 OK 100 100 100 100 3.5-3.8 362=98, 359/369=73...(14)
HZ PHE 47 + H VAL 388 OK 92 92 100 100 3.5-4.3 321=84, 88/3.0=75...(11)
HD1 TRP 72 - H VAL 88 far 0 87 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A):
1 out of 2 assignments used, quality = 1.00:
* HA LEU 87 + H VAL 88 OK 100 100 100 100 3.4-3.5 3.5=100
HA LEU 87 - H VAL 388 far 0 100 0 - 7.6-8.4
Violated in 0 structures by 0.00 A.
Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A):
1 out of 2 assignments used, quality = 0.98:
* HA GLU 85 + H VAL 88 OK 98 98 100 100 3.3-3.7 3045=97, 3151/1121=60...(5)
HA GLU 90 - H VAL 88 far 0 65 0 - 7.3-7.5
Violated in 0 structures by 0.00 A.
Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A):
1 out of 1 assignment used, quality = 0.99:
* HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.8 2.9=100
Violated in 0 structures by 0.00 A.
Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A):
1 out of 2 assignments used, quality = 1.00:
* HA LEU 87 + H LEU 87 OK 100 100 100 100 2.8-2.9 2.9=100
HA LEU 87 - H LEU 387 far 0 100 0 - 6.9-7.6
Violated in 0 structures by 0.00 A.
Peak 375 from n15no.peaks (4.19, 7.57, 121.37 ppm; 4.22 A):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 86 + H LEU 87 OK 100 100 100 100 3.5-3.6 3.6=100
Violated in 0 structures by 0.00 A.
Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A):
0 out of 2 assignments used, quality = 0.00:
HA VAL 88 - H LEU 87 far 0 92 0 - 5.0-5.1
HA VAL 88 - H LEU 387 far 0 92 0 - 9.4-10.2
Violated in 20 structures by 1.13 A.
Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.45 A increased from 5.12 A):
1 out of 2 assignments used, quality = 0.99:
HA LEU 87 + H LEU 86 OK 99 99 100 100 5.0-5.4 2.9/359=98, 3.5/362=79...(7)
HA LEU 87 - H LEU 386 far 0 99 0 - 9.2-10.1
Violated in 0 structures by 0.00 A.
Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A):
1 out of 2 assignments used, quality = 1.00:
* HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100
HA GLU 67 - H LEU 386 far 0 89 0 - 9.5-10.6
Violated in 0 structures by 0.00 A.
Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A):
1 out of 1 assignment used, quality = 0.93:
* HA GLU 85 + H LEU 86 OK 93 93 100 100 3.3-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 4.68 A):
1 out of 3 assignments used, quality = 0.60:
* HA GLN 82 + H LEU 86 OK 60 100 100 60 4.0-4.7 385/360=58, 220/4.0=6
HA LEU 89 - H LEU 86 far 0 83 0 - 7.3-7.8
HA PRO 112 - H LEU 86 far 0 73 0 - 8.5-8.9
Violated in 0 structures by 0.00 A.
Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 4.21 A increased from 3.96 A):
1 out of 2 assignments used, quality = 0.95:
* HA MET 83 + H LEU 86 OK 95 99 100 96 3.8-4.2 2975/1098=53...(7)
HA MET 83 - H LEU 386 far 0 99 0 - 9.4-10.3
Violated in 0 structures by 0.00 A.
Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A):
1 out of 6 assignments used, quality = 0.92:
* HA LEU 84 + H LEU 86 OK 92 92 100 100 3.4-3.9 3.5/360=69, 2.5/3009=68...(11)
HD3 PRO 112 - H LEU 86 far 0 63 0 - 5.1-5.4
HA ARG 66 - H LEU 386 far 0 78 0 - 6.0-7.2
HA LYS 80 - H LEU 86 far 0 96 0 - 7.8-8.7
HA LEU 84 - H LEU 386 far 0 92 0 - 8.4-9.3
HA LEU 62 - H LEU 386 far 0 100 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A):
1 out of 2 assignments used, quality = 0.99:
* HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.7 2.9=100
HA ALA 63 - H GLU 385 far 0 78 0 - 9.0-9.7
Violated in 0 structures by 0.00 A.
Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 3.97 A increased from 3.73 A):
1 out of 3 assignments used, quality = 0.77:
* HA GLN 82 + H GLU 85 OK 77 96 100 80 3.3-3.8 2930=47, 3.6/356=42...(4)
HA LEU 89 - H GLU 85 far 0 100 0 - 8.8-9.1
HA LEU 65 - H GLU 385 far 0 76 0 - 9.2-10.8
Violated in 0 structures by 0.00 A.
Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A):
1 out of 6 assignments used, quality = 0.92:
* HA LEU 84 + H GLU 85 OK 92 92 100 100 3.5-3.6 3.5=100
HA ARG 66 - H GLU 385 far 0 78 0 - 4.5-5.9
HA LYS 80 - H GLU 85 far 0 96 0 - 6.5-7.3
HD3 PRO 112 - H GLU 85 far 0 63 0 - 6.6-6.9
HA LEU 62 - H GLU 385 far 0 100 0 - 9.0-9.5
HA LEU 84 - H GLU 385 far 0 92 0 - 9.8-10.6
Violated in 0 structures by 0.00 A.
Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A):
1 out of 6 assignments used, quality = 0.92:
* HA LEU 84 + H LEU 84 OK 92 92 100 100 2.8-2.9 2.9=100
HA LYS 80 - H LEU 84 far 0 96 0 - 4.3-5.1
HA ARG 66 - H LEU 384 far 0 78 0 - 6.4-7.7
HA LEU 84 - H LEU 384 far 0 92 0 - 8.0-8.7
HD3 PRO 112 - H LEU 84 far 0 63 0 - 8.7-9.0
HA LYS 80 - H LEU 384 far 0 96 0 - 8.7-9.7
Violated in 0 structures by 0.00 A.
Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 5.26 A increased from 4.95 A):
1 out of 2 assignments used, quality = 0.99:
* H GLN 64 + HE22 GLN 64 OK 99 99 100 100 3.9-5.3 188/1.7=91, 907/3.4=90...(12)
H LEU 62 - HE22 GLN 64 far 2 100 3 - 5.6-7.9
Violated in 0 structures by 0.00 A.
Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.65 A increased from 3.44 A):
1 out of 3 assignments used, quality = 0.83:
* HA GLU 60 + H ALA 63 OK 83 97 100 86 3.4-3.6 2225/900=65, 4.9/2216=23...(5)
HA GLU 67 - H ALA 63 far 0 78 0 - 8.4-8.9
HA2 GLY 57 - H ALA 63 far 0 68 0 - 8.6-8.7
Violated in 0 structures by 0.00 A.
Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A):
1 out of 5 assignments used, quality = 1.00:
* HA ALA 63 + H ALA 63 OK 100 100 100 100 2.8-2.8 2.9=100
HA GLN 64 - H ALA 63 far 0 87 0 - 5.2-5.4
HA GLU 85 - H ALA 363 far 0 60 0 - 8.6-9.1
HA TYR 52 - H ALA 63 far 0 100 0 - 8.9-9.3
HD2 PRO 58 - H ALA 63 far 0 97 0 - 9.4-9.6
Violated in 0 structures by 0.00 A.
Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A):
1 out of 4 assignments used, quality = 1.00:
* HA LEU 62 + H ALA 63 OK 100 100 100 100 3.5-3.5 3.6=100
HA ARG 66 - H ALA 63 far 0 78 0 - 7.1-7.7
HA GLU 113 - H ALA 363 far 0 83 0 - 7.1-7.6
HD3 PRO 112 - H ALA 363 far 0 63 0 - 10.0-10.4
Violated in 0 structures by 0.00 A.
Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A):
0 out of 1 assignment used, quality = 0.00:
HB THR 56 - H GLN 64 far 0 71 0 - 8.9-9.4
Violated in 20 structures by 5.46 A.
Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A):
2 out of 4 assignments used, quality = 1.00:
* HA GLN 64 + H GLN 64 OK 100 100 100 100 2.9-2.9 2.9=100
HA ALA 63 + H GLN 64 OK 71 73 100 96 3.5-3.6 3.6=66, 2.1/1697=65...(7)
HA TYR 52 - H GLN 64 far 0 73 0 - 8.5-9.0
HA PHE 50 - H GLN 64 far 0 90 0 - 8.7-9.1
Violated in 0 structures by 0.00 A.
Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 5.50 A increased from 4.93 A):
1 out of 2 assignments used, quality = 0.95:
* HA GLN 64 + HE22 GLN 64 OK 95 95 100 100 5.0-5.8 5.6=96, 396/1.7=84...(14)
HA PHE 50 - HE22 GLN 64 far 0 99 0 - 8.1-10.7
Violated in 5 structures by 0.04 A.
Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.27 A increased from 4.68 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.9-5.3 5.6=84, 159/912=83...(13)
HA ALA 63 - HE21 GLN 64 far 0 73 0 - 6.0-6.7
HA TYR 52 - HE21 GLN 64 far 0 73 0 - 7.7-9.4
HA PHE 50 - HE21 GLN 64 far 0 90 0 - 8.9-10.7
Violated in 2 structures by 0.01 A.
Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A):
1 out of 1 assignment used, quality = 0.91:
H ARG 46 + H PHE 47 OK 91 99 100 92 2.3-2.6 3.5/677=42, 4.6=39...(9)
Violated in 0 structures by 0.00 A.
Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.50 A increased from 5.03 A):
1 out of 1 assignment used, quality = 0.95:
* H GLU 60 + H GLY 57 OK 95 98 100 97 5.2-5.4 1776/827=74, 2239/824=59...(4)
Violated in 0 structures by 0.00 A.
Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A):
0 out of 3 assignments used, quality = 0.00:
QD PHE 92 - H GLY 357 far 0 90 0 - 8.0-8.2
HZ PHE 92 - H GLY 357 far 0 97 0 - 8.5-8.9
HE22 GLN 59 - H GLY 57 far 0 96 0 - 8.7-9.8
Violated in 20 structures by 2.57 A.
Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A):
1 out of 1 assignment used, quality = 0.95:
* QE TYR 52 + H GLY 57 OK 95 96 100 99 4.0-4.3 2183/821=71, 48/4.8=63...(9)
Violated in 0 structures by 0.00 A.
Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A):
1 out of 1 assignment used, quality = 0.99:
H VAL 88 + H LEU 89 OK 99 100 100 100 2.6-2.8 365=95, 1117/1130=58...(9)
Violated in 0 structures by 0.00 A.
Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.90 A increased from 4.61 A):
2 out of 5 assignments used, quality = 0.98:
HZ2 TRP 72 + H GLU 90 OK 94 97 100 96 4.7-5.1 121/407=57, 189/4.6=53...(6)
HH2 TRP 72 + H GLU 90 OK 71 76 100 94 4.5-4.9 201/1143=56, 204/3092=48...(5)
QE PHE 47 - H GLU 390 far 0 99 0 - 5.7-6.1
QE PHE 47 - H GLU 90 far 0 99 0 - 6.6-7.7
HH2 TRP 72 - H GLU 390 far 0 76 0 - 8.4-9.0
Violated in 0 structures by 0.00 A.
Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A):
1 out of 3 assignments used, quality = 0.87:
H GLN 91 + H GLU 90 OK 87 98 100 89 2.5-2.8 1157/1143=54, 4.7=50...(5)
H ALA 115 - H GLU 90 far 0 83 0 - 8.5-8.9
H GLN 91 - H GLU 390 far 0 98 0 - 9.1-10.6
Violated in 0 structures by 0.00 A.
Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A):
1 out of 2 assignments used, quality = 0.99:
H LEU 89 + H GLU 90 OK 99 100 100 99 2.7-3.1 412=94, 4.0/1144=45...(7)
H ALA 116 - H GLU 90 far 0 100 0 - 9.9-10.3
Violated in 0 structures by 0.00 A.
Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 5.04 A increased from 4.75 A):
1 out of 1 assignment used, quality = 1.00:
* H VAL 88 + H GLU 90 OK 100 100 100 100 4.5-4.9 367=100, 401/404=80...(8)
Violated in 0 structures by 0.00 A.
Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A):
1 out of 1 assignment used, quality = 0.93:
* H PHE 92 + H GLU 90 OK 93 95 100 98 4.2-4.6 413/403=78, 2935/3.6=60...(4)
Violated in 0 structures by 0.00 A.
Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A):
1 out of 3 assignments used, quality = 0.90:
* HA LEU 87 + H GLU 90 OK 90 100 100 90 3.4-3.8 847/3092=48, 3.5/367=47...(5)
HA LEU 87 - H GLU 390 far 0 100 0 - 8.3-9.3
HA GLU 41 - H GLU 90 far 0 60 0 - 9.6-10.6
Violated in 0 structures by 0.00 A.
Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A):
0 out of 1 assignment used, quality = 0.00:
HA LEU 86 - H GLU 90 far 0 96 0 - 5.8-6.2
Violated in 20 structures by 1.60 A.
Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A):
1 out of 3 assignments used, quality = 0.92:
* HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.8 3.0=100
HA GLU 85 - H GLU 90 far 0 81 0 - 7.3-7.9
HA GLU 90 - H GLU 390 far 0 92 0 - 9.6-11.3
Violated in 0 structures by 0.00 A.
Peak 410 from n15no.peaks (3.94, 7.75, 116.53 ppm; 4.00 A):
1 out of 4 assignments used, quality = 0.99:
* HA LEU 89 + H GLU 90 OK 99 99 100 100 3.5-3.6 3.6=100
HA GLN 91 - H GLU 90 far 0 65 0 - 5.1-5.4
HA GLN 91 - H GLU 390 far 0 65 0 - 8.7-10.3
HA LEU 65 - H GLU 390 far 0 71 0 - 9.1-10.8
Violated in 0 structures by 0.00 A.
Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 5.18 A increased from 4.88 A):
1 out of 8 assignments used, quality = 0.61:
* HD3 PRO 112 + H GLU 90 OK 61 65 100 92 4.7-5.1 470/404=73, 3754/1146=38...(5)
HA LEU 93 - H GLU 90 far 0 65 0 - 7.1-7.2
HA3 GLY 94 - H GLU 90 far 0 98 0 - 7.4-7.8
HA LEU 84 - H GLU 90 far 0 90 0 - 8.2-8.7
HA2 GLY 94 - H GLU 90 far 0 78 0 - 8.2-8.6
HA ARG 66 - H GLU 390 far 0 81 0 - 8.4-9.1
HA LEU 62 - H GLU 390 far 0 100 0 - 8.8-9.4
HA LEU 45 - H GLU 90 far 0 90 0 - 9.6-10.5
Violated in 0 structures by 0.00 A.
Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A):
1 out of 3 assignments used, quality = 0.97:
* H GLU 90 + H LEU 89 OK 97 97 100 100 2.7-3.1 404=97, 1144/4.0=45...(7)
H GLY 94 - H LEU 89 far 0 87 0 - 7.7-8.0
H GLY 94 - H GLN 101 far 0 70 0 - 8.3-8.6
Violated in 0 structures by 0.00 A.
Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A):
1 out of 1 assignment used, quality = 0.98:
H PHE 92 + H GLN 91 OK 98 99 100 99 2.5-2.6 420=85, 4.0/1158=32...(12)
Violated in 0 structures by 0.00 A.
Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A):
1 out of 3 assignments used, quality = 0.84:
HA ARG 48 + HE21 GLN 391 OK 84 97 100 87 3.1-4.3 1996=68, 1995/1.7=57, ~1162=7
HA ARG 66 - HE21 GLN 391 far 0 76 0 - 7.6-10.4
HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 10.0-11.5
Violated in 0 structures by 0.00 A.
Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A):
2 out of 4 assignments used, quality = 0.97:
* HA GLN 91 + HE21 GLN 91 OK 93 100 100 93 3.0-3.9 1859=73, 1858/1.7=70...(4)
HA PHE 92 + HE21 GLN 91 OK 59 81 100 73 3.6-5.0 3232/1064=47...(4)
HA ARG 46 - HE21 GLN 391 far 0 98 0 - 7.9-8.7
HA PRO 112 - HE21 GLN 91 far 0 99 0 - 8.6-10.2
Violated in 0 structures by 0.00 A.
Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A):
1 out of 3 assignments used, quality = 0.94:
* HA ALA 95 + HE21 GLN 91 OK 94 95 100 100 4.1-5.5 2.1/1064=96, ~1719=80...(6)
HA CYS 49 - HE21 GLN 391 lone 1 85 80 1 4.7-6.2
HA LEU 87 - HE21 GLN 91 far 0 92 0 - 9.6-10.7
Violated in 2 structures by 0.00 A.
Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A):
1 out of 2 assignments used, quality = 0.99:
* HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100
HE22 GLN 105 - HE22 GLN 391 far 0 90 0 - 9.8-15.3
Violated in 0 structures by 0.00 A.
Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A):
1 out of 1 assignment used, quality = 0.99:
* HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100
Violated in 0 structures by 0.00 A.
Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A):
1 out of 3 assignments used, quality = 0.99:
* H LEU 93 + H PHE 92 OK 99 99 100 100 2.5-2.8 421=99, 444/429=53...(14)
H LEU 62 - H PHE 392 far 0 81 0 - 7.4-7.9
H GLN 64 - H PHE 392 far 0 96 0 - 8.8-9.7
Violated in 0 structures by 0.00 A.
Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A):
1 out of 2 assignments used, quality = 1.00:
* H GLN 91 + H PHE 92 OK 100 100 100 100 2.5-2.6 413=99, 1158/4.0=36...(13)
H ALA 115 - H PHE 92 far 0 65 0 - 8.3-8.6
Violated in 0 structures by 0.00 A.
Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A):
1 out of 1 assignment used, quality = 1.00:
H PHE 92 + H LEU 93 OK 100 100 100 100 2.5-2.8 419=96, 429/444=52...(13)
Violated in 0 structures by 0.00 A.
Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A):
1 out of 1 assignment used, quality = 0.99:
H LEU 93 + H GLY 94 OK 99 99 100 100 2.6-2.7 438=93, 4.0/1176=38...(15)
Violated in 0 structures by 0.00 A.
Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A):
1 out of 1 assignment used, quality = 1.00:
* H GLY 94 + H ALA 95 OK 100 100 100 100 2.5-2.7 431=100, 1177/3.0=34...(16)
Violated in 0 structures by 0.00 A.
Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A):
1 out of 4 assignments used, quality = 0.99:
* QD PHE 92 + H PHE 92 OK 99 99 100 100 3.8-4.1 4.6=100
H LEU 96 - H PHE 92 far 0 71 0 - 6.6-6.8
HZ PHE 92 - H PHE 92 far 0 87 0 - 7.6-7.8
H PHE 50 - H PHE 392 far 0 92 0 - 7.7-8.3
Violated in 0 structures by 0.00 A.
Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A):
1 out of 3 assignments used, quality = 1.00:
QE PHE 47 + H PHE 392 OK 100 100 100 100 4.3-4.8 319/1171=78...(8)
HZ2 TRP 72 - H PHE 92 far 0 100 0 - 8.6-9.1
H GLU 67 - H PHE 392 far 0 81 0 - 9.0-9.7
Violated in 0 structures by 0.00 A.
Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A):
1 out of 2 assignments used, quality = 1.00:
* H ALA 95 + H PHE 92 OK 100 100 100 100 4.7-5.0 449/2.9=87, 431/430=70...(9)
HE21 GLN 101 - H PHE 92 far 0 100 0 - 8.3-8.5
Violated in 0 structures by 0.00 A.
Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A):
2 out of 5 assignments used, quality = 1.00:
* HA GLN 91 + H PHE 92 OK 98 98 100 100 3.5-3.6 3.6=98, 3.0/413=55...(7)
HA PHE 92 + H PHE 92 OK 93 93 100 100 2.8-2.9 2.9=100
HA PRO 112 - H PHE 92 far 0 100 0 - 4.7-5.1
HB3 SER 111 - H PHE 92 far 0 92 0 - 9.3-10.3
HA GLN 59 - H PHE 392 far 0 76 0 - 9.7-10.0
Violated in 0 structures by 0.00 A.
Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 5.41 A increased from 4.33 A):
2 out of 4 assignments used, quality = 1.00:
HA LEU 93 + H PHE 92 OK 99 100 100 100 5.1-5.4 3.0/421=94, 3.6/430=73...(8)
HA LEU 62 + H PHE 392 OK 69 73 100 94 5.6-5.9 4.0/2317=69, 1852/4.5=46...(6)
HA2 GLY 94 - H PHE 92 far 0 100 0 - 7.0-7.2
HA LEU 84 - H PHE 92 far 0 99 0 - 9.6-10.2
Violated in 0 structures by 0.00 A.
Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A):
1 out of 2 assignments used, quality = 0.83:
* HB2 PHE 92 + H PHE 92 OK 83 89 100 93 2.1-2.3 4.0=56, 444/421=37...(12)
HD2 ARG 66 - H PHE 392 far 0 100 0 - 9.0-11.3
Violated in 0 structures by 0.00 A.
Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A):
1 out of 1 assignment used, quality = 0.99:
* H PHE 92 + H GLY 94 OK 99 99 100 99 4.2-4.4 419/422=76, 3.6/1861=66...(7)
Violated in 0 structures by 0.00 A.
Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A):
1 out of 2 assignments used, quality = 1.00:
H ALA 95 + H GLY 94 OK 100 100 100 100 2.5-2.7 423=98, 1111/1725=34...(16)
HE21 GLN 101 - H GLY 94 far 0 100 0 - 4.5-4.7
Violated in 0 structures by 0.00 A.
Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A):
1 out of 2 assignments used, quality = 0.99:
* H LEU 96 + H GLY 94 OK 99 100 100 99 4.1-4.3 445/431=79, 3.7/1177=55...(10)
QD PHE 92 - H GLY 94 far 0 93 0 - 5.1-5.6
Violated in 0 structures by 0.00 A.
Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 5.24 A increased from 4.66 A):
3 out of 3 assignments used, quality = 0.98:
* HE22 GLN 101 + H GLY 94 OK 95 96 100 100 3.9-5.2 456/2.9=88, 3.5/1174=60...(8)
HE22 GLN 105 + H GLY 94 OK 31 99 35 90 5.7-7.5 1231/1180=51...(5)
HE21 GLN 91 + H GLY 94 OK 28 60 50 93 4.8-6.1 1720/1725=70...(5)
Violated in 0 structures by 0.00 A.
Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A):
1 out of 2 assignments used, quality = 1.00:
HA ALA 95 + H GLY 94 OK 100 100 100 100 5.0-5.3 3.0/431=97, 2.1/1177=93...(7)
HA LEU 87 - H GLY 94 far 0 100 0 - 9.0-9.6
Violated in 0 structures by 0.00 A.
Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.92 A increased from 3.69 A):
2 out of 4 assignments used, quality = 0.94:
* HA GLN 91 + H GLY 94 OK 93 98 100 94 3.5-3.8 1861=78, 3.6/430=41...(5)
HA PHE 92 + H GLY 94 OK 22 93 25 96 4.4-4.7 3.6/422=58, 449/431=55...(6)
HA PRO 112 - H GLY 94 far 0 100 0 - 7.2-7.6
HA GLN 105 - H GLY 94 far 0 100 0 - 9.2-9.6
Violated in 0 structures by 0.00 A.
Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A):
2 out of 5 assignments used, quality = 1.00:
* HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.8-2.9 2.9=99, 3.5/431=35...(8)
HA3 GLY 94 + H GLY 94 OK 73 73 100 99 2.3-2.3 2.9=99, 3.5/431=35...(7)
HA LEU 93 - H GLY 94 far 0 96 0 - 3.5-3.6
HA LEU 62 - H GLY 394 far 0 89 0 - 9.4-9.7
HA3 GLY 94 - H GLY 394 far 0 73 0 - 9.9-12.6
Violated in 0 structures by 0.00 A.
Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 5.50 A increased from 4.63 A):
1 out of 1 assignment used, quality = 0.97:
* HB2 PHE 92 + H GLY 94 OK 97 100 100 97 5.1-5.5 444/422=89, 4.0/430=71
Violated in 1 structures by 0.00 A.
Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A):
1 out of 2 assignments used, quality = 1.00:
* H GLY 94 + H LEU 93 OK 100 100 100 100 2.6-2.7 422=99, 1178/765=39...(15)
H ALA 61 - H LEU 393 far 0 97 0 - 10.0-10.4
Violated in 0 structures by 0.00 A.
Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A):
1 out of 2 assignments used, quality = 0.97:
* H ALA 95 + H LEU 93 OK 97 97 100 100 3.8-4.0 431/422=74, 449/3.6=63...(12)
HE21 GLN 101 - H LEU 93 far 0 100 0 - 6.5-6.7
Violated in 0 structures by 0.00 A.
Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A):
1 out of 4 assignments used, quality = 1.00:
QD PHE 92 + H LEU 93 OK 100 100 100 100 2.7-3.4 2.7/444=70, 4.9=54...(17)
H LEU 96 - H LEU 93 far 0 87 0 - 5.0-5.2
HZ PHE 92 - H LEU 93 far 0 71 0 - 6.4-6.7
H PHE 50 - H LEU 393 far 0 78 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A):
0 out of 2 assignments used, quality = 0.00:
QE PHE 47 - H LEU 393 far 0 100 0 - 6.7-7.1
HZ2 TRP 72 - H LEU 93 far 0 100 0 - 9.2-9.5
Violated in 20 structures by 1.87 A.
Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A):
2 out of 5 assignments used, quality = 0.98:
* HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.5 3.6=100
HA GLN 91 + H LEU 93 OK 65 98 75 89 4.2-4.6 3.6/421=53, 1861/422=45...(5)
HA PRO 112 - H LEU 93 far 0 100 0 - 4.6-4.9
HA GLN 105 - H LEU 93 far 0 100 0 - 9.0-9.5
HB3 SER 111 - H LEU 93 far 0 92 0 - 9.2-10.1
Violated in 0 structures by 0.00 A.
Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A):
1 out of 2 assignments used, quality = 1.00:
* HA LEU 93 + H LEU 93 OK 100 100 100 100 2.8-2.8 3.0=100
HA2 GLY 94 - H LEU 93 far 0 99 0 - 5.3-5.3
Violated in 0 structures by 0.00 A.
Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.56 A):
1 out of 1 assignment used, quality = 0.94:
HB2 PHE 92 + H LEU 93 OK 94 98 100 96 2.6-3.0 2.7/440=51, 3249=50...(11)
Violated in 0 structures by 0.00 A.
Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A):
1 out of 2 assignments used, quality = 0.91:
H LEU 96 + H ALA 95 OK 91 100 100 91 2.3-2.5 452=46, 3.7/1111=43...(11)
QD PHE 92 - H ALA 95 far 0 93 0 - 4.9-5.3
Violated in 0 structures by 0.00 A.
Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A):
1 out of 1 assignment used, quality = 0.99:
* HE22 GLN 91 + H ALA 95 OK 99 100 100 99 3.6-5.1 1719/1111=83, ~1720=61...(6)
Violated in 2 structures by 0.01 A.
Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A):
2 out of 3 assignments used, quality = 0.97:
HE22 GLN 101 + H ALA 95 OK 94 96 100 98 3.3-4.6 456/3.5=72, 3306/3.5=46...(8)
* HE21 GLN 91 + H ALA 95 OK 60 60 100 99 4.1-5.2 1720/1111=79, 1.7/446=73...(8)
HE22 GLN 105 - H ALA 95 far 0 99 0 - 7.0-9.2
Violated in 0 structures by 0.00 A.
Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A):
1 out of 2 assignments used, quality = 0.95:
* HA ALA 95 + H ALA 95 OK 95 95 100 100 2.8-2.9 3.0=100
HA CYS 49 - H ALA 395 far 0 85 0 - 8.3-9.1
Violated in 0 structures by 0.00 A.
Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A):
1 out of 3 assignments used, quality = 0.95:
HA PHE 92 + H ALA 95 OK 95 99 100 96 3.4-3.6 3232/3.0=54, 3241=53...(9)
! HA GLN 91 - H ALA 95 far 16 89 18 - 4.2-4.7
HA PRO 112 - H ALA 95 far 0 99 0 - 7.9-8.4
Violated in 0 structures by 0.00 A.
Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A):
3 out of 4 assignments used, quality = 1.00:
* HA2 GLY 94 + H ALA 95 OK 98 99 100 99 3.4-3.5 3.5=87, 2.9/431=54...(16)
HA3 GLY 94 + H ALA 95 OK 73 73 100 99 2.9-3.2 3.5=87, 2.9/431=54...(13)
HA LEU 93 + H ALA 95 OK 25 96 28 94 3.8-4.1 3.6/431=45, 3.0/439=34...(14)
HA LEU 62 - H ALA 395 far 0 89 0 - 8.8-9.0
Violated in 0 structures by 0.00 A.
Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A):
1 out of 9 assignments used, quality = 0.93:
* HA LEU 89 + H LEU 89 OK 93 93 100 100 2.7-2.8 3.0=100
HA GLN 91 - H LEU 89 far 0 83 0 - 6.7-6.9
QA GLY 127 - H GLN 101 far 0 70 0 - 7.7-18.6
HA GLN 105 - H GLN 101 far 0 58 0 - 8.4-8.8
HA GLN 82 - H LEU 89 far 0 100 0 - 8.5-9.1
HA ALA 115 - H GLN 101 far 0 78 0 - 9.4-9.9
QA GLY 106 - H GLN 101 far 0 87 0 - 9.4-9.7
HA ALA 115 - H LEU 89 far 0 95 0 - 9.8-10.4
HA ALA 116 - H GLN 101 far 0 56 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.34 A):
2 out of 2 assignments used, quality = 1.00:
* H ALA 95 + H LEU 96 OK 100 100 100 100 2.3-2.5 445=100, 1111/3.7=47...(11)
HE21 GLN 101 + H LEU 96 OK 93 100 100 93 2.7-2.8 1198/4.1=28, 3.5/1183=28...(14)
Violated in 0 structures by 0.00 A.
Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A):
1 out of 1 assignment used, quality = 0.99:
* H GLU 99 + H GLN 101 OK 99 100 100 100 3.8-3.9 224/454=84, 466=80...(6)
Violated in 0 structures by 0.00 A.
Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A):
1 out of 6 assignments used, quality = 0.99:
* H ILE 100 + H GLN 101 OK 99 100 100 99 2.5-2.6 231=94, 235/1136=44...(13)
H ARG 103 - H GLN 101 far 0 97 0 - 3.9-4.0
HZ2 TRP 72 - H LEU 89 far 0 87 0 - 4.5-4.8
QE PHE 47 - H LEU 389 far 0 87 0 - 5.3-5.7
QE PHE 47 - H LEU 89 far 0 87 0 - 8.4-9.7
H GLU 67 - H LEU 389 far 0 64 0 - 9.4-9.9
Violated in 0 structures by 0.00 A.
Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A):
2 out of 4 assignments used, quality = 0.98:
HA2 GLY 94 + HE21 GLN 101 OK 88 92 100 96 2.3-2.5 456/1.7=68, 3303=39...(11)
* HA3 GLY 94 + HE21 GLN 101 OK 80 90 95 93 3.6-3.8 ~456=45, 3307=36...(9)
HA LEU 93 - HE21 GLN 101 far 0 83 0 - 4.8-5.3
HA VAL 104 - HE21 GLN 101 far 0 71 0 - 9.1-10.6
Violated in 0 structures by 0.00 A.
Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A):
1 out of 4 assignments used, quality = 0.87:
HA2 GLY 94 + HE22 GLN 101 OK 87 92 100 95 2.1-3.6 3302=52, 455/1.7=41...(8)
! HA3 GLY 94 - HE22 GLN 101 far 5 90 5 - 3.4-5.0
HA LEU 93 - HE22 GLN 101 far 2 83 3 - 4.0-4.6
HA VAL 104 - HE22 GLN 101 far 0 71 0 - 8.7-9.1
Violated in 0 structures by 0.00 A.
Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A):
1 out of 1 assignment used, quality = 1.00:
* H GLN 101 + H ALA 102 OK 100 100 100 100 2.9-3.1 467=99, 1134/3533=47...(12)
Violated in 0 structures by 0.00 A.
Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A):
1 out of 2 assignments used, quality = 1.00:
* H ARG 103 + H ALA 102 OK 100 100 100 100 2.6-2.7 230=98, 242/1795=57...(11)
H ILE 100 - H ALA 102 far 0 100 0 - 4.2-4.4
Violated in 0 structures by 0.00 A.
Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A):
1 out of 1 assignment used, quality = 1.00:
* HA ALA 95 + H LEU 96 OK 100 100 100 100 3.4-3.4 3.6=100
Violated in 0 structures by 0.00 A.
Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A):
1 out of 2 assignments used, quality = 0.99:
* HA LEU 96 + H LEU 96 OK 99 99 100 100 2.8-2.9 3.0=100
HA GLU 90 - H LEU 96 far 0 76 0 - 7.6-8.1
Violated in 0 structures by 0.00 A.
Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A):
3 out of 5 assignments used, quality = 0.99:
HA2 GLY 94 + H LEU 96 OK 87 92 100 94 3.7-3.9 3.5/445=63, 2.9/432=51...(7)
* HA LEU 93 + H LEU 96 OK 79 83 100 95 3.5-3.8 3332/1188=48, 3.6/432=45...(10)
HA3 GLY 94 + H LEU 96 OK 59 90 73 91 4.4-4.6 3.5/445=63, 2.9/432=51...(5)
HA VAL 104 - H LEU 96 far 0 71 0 - 9.7-10.0
HA LEU 62 - H LEU 396 far 0 98 0 - 9.8-10.1
Violated in 0 structures by 0.00 A.
Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 5.16 A increased from 4.86 A):
1 out of 1 assignment used, quality = 1.00:
* HA GLN 101 + H LEU 96 OK 100 100 100 100 5.0-5.2 3521=84, 3331/1188=81...(14)
Violated in 3 structures by 0.00 A.
Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 5.22 A increased from 4.92 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 PRO 97 + H LEU 96 OK 100 100 100 100 5.0-5.1 4.8=100
HB2 PHE 50 - H LEU 396 far 0 68 0 - 7.8-9.6
QD ARG 103 - H LEU 96 far 0 97 0 - 7.9-11.6
Violated in 0 structures by 0.00 A.
Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A):
2 out of 4 assignments used, quality = 1.00:
HA GLU 99 + H GLU 99 OK 100 100 100 100 2.9-2.9 2.9=100
* HA PRO 98 + H GLU 99 OK 100 100 100 100 3.4-3.4 3.6=100
HA ALA 102 - H GLU 99 far 0 73 0 - 7.3-7.5
HA ARG 103 - H GLU 99 far 0 68 0 - 8.3-8.5
Violated in 0 structures by 0.00 A.
Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A):
2 out of 4 assignments used, quality = 0.99:
HD3 PRO 98 + H GLU 99 OK 96 100 100 96 3.9-3.9 3.8/1190=68, 3445=66
HD2 PRO 97 + H GLU 99 OK 76 83 100 92 4.9-5.1 3.6/1190=70, 245/224=59...(5)
QA GLY 128 - H GLU 99 far 0 100 0 - 6.4-20.4
HD2 PRO 126 - H GLU 99 far 0 90 0 - 9.1-18.4
Violated in 0 structures by 0.00 A.
Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A):
1 out of 2 assignments used, quality = 1.00:
* H GLN 101 + H GLU 99 OK 100 100 100 100 3.8-3.9 453=100, 454/224=91...(6)
H GLY 127 - H GLU 99 far 0 100 0 - 7.8-19.2
Violated in 0 structures by 0.00 A.
Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A):
1 out of 2 assignments used, quality = 0.99:
H ALA 102 + H GLN 101 OK 99 99 100 100 2.9-3.1 457=93, 3533/1134=47...(12)
H GLY 106 - H GLN 101 far 0 78 0 - 8.2-8.5
Violated in 0 structures by 0.00 A.
Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 5.50 A increased from 4.85 A):
2 out of 3 assignments used, quality = 1.00:
H LEU 96 + H GLN 101 OK 100 100 100 100 5.4-5.6 1186/1137=89...(12)
QD PHE 92 + H LEU 89 OK 77 77 100 100 5.6-5.9 3200/4.7=69, 3192/3.0=60...(8)
QD PHE 92 - H GLN 101 far 0 93 0 - 8.6-9.0
Violated in 0 structures by 0.00 A.
Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 4.20 A increased from 3.53 A):
2 out of 4 assignments used, quality = 0.99:
* HA PRO 98 + H GLN 101 OK 99 100 100 99 4.2-4.4 3438=79, 3435/454=46...(7)
HA LEU 86 + H LEU 89 OK 42 51 100 81 3.7-4.2 3088=44, 3.6/366=41...(4)
HA GLU 99 - H GLN 101 far 0 96 0 - 4.9-5.1
HA ARG 103 - H GLN 101 far 0 85 0 - 6.8-6.8
Violated in 0 structures by 0.00 A.
Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A):
1 out of 11 assignments used, quality = 0.49:
* HD3 PRO 112 + H LEU 89 OK 49 51 100 96 2.3-2.9 2.3/3811=55, 2.3/3813=42...(10)
HA ARG 66 - H LEU 389 far 0 64 0 - 6.1-6.8
HA LEU 93 - H GLN 101 far 0 65 0 - 6.4-6.8
HA LEU 84 - H LEU 89 far 0 74 0 - 6.4-7.0
HA2 GLY 94 - H GLN 101 far 0 78 0 - 6.6-7.1
HA LEU 62 - H LEU 389 far 0 87 0 - 7.1-7.6
HA VAL 104 - H GLN 101 far 0 87 0 - 7.3-7.4
HA LEU 93 - H LEU 89 far 0 51 0 - 8.1-8.4
HA GLU 113 - H LEU 89 far 0 68 0 - 8.2-8.6
HA3 GLY 94 - H GLN 101 far 0 98 0 - 8.2-8.7
HA3 GLY 94 - H LEU 89 far 0 83 0 - 9.6-9.9
Violated in 0 structures by 0.00 A.
Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A):
1 out of 1 assignment used, quality = 1.00:
* HA GLN 101 + H GLN 101 OK 100 100 100 100 2.7-2.7 2.9=100
Violated in 0 structures by 0.00 A.
Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.11 A):
1 out of 3 assignments used, quality = 0.98:
* HB2 PHE 92 + H LEU 89 OK 98 100 100 98 4.8-5.1 3168/3.0=85, 3185/4.7=60...(7)
HD2 ARG 66 - H LEU 389 far 0 97 0 - 8.3-10.1
HA CYS 69 - H LEU 389 far 0 90 0 - 9.0-9.5
Violated in 1 structures by 0.00 A.
Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.77 A increased from 3.55 A):
1 out of 6 assignments used, quality = 0.98:
* HA ILE 100 + H GLN 101 OK 98 98 100 100 3.6-3.6 3.6=100
HA PRO 112 - H LEU 89 far 0 62 0 - 4.4-4.8
HB3 SER 111 - H LEU 89 far 0 84 0 - 5.5-7.3
HA PHE 92 - H LEU 89 far 0 83 0 - 7.2-7.5
HA GLN 105 - H GLN 101 far 0 63 0 - 8.4-8.8
HA PHE 92 - H GLN 101 far 0 98 0 - 9.9-10.3
Violated in 0 structures by 0.00 A.
Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 5.10 A increased from 4.54 A):
1 out of 1 assignment used, quality = 1.00:
* HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.6-5.1 3523=100, 3.0/1196=93...(15)
Violated in 0 structures by 0.00 A.
Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 5.50 A increased from 4.72 A):
1 out of 3 assignments used, quality = 1.00:
* HA PRO 98 + HE21 GLN 101 OK 100 100 100 100 4.8-5.9 3436=99, 478/1.7=82, 3438/481=55
HA GLU 99 - HE21 GLN 101 far 0 96 0 - 8.2-9.5
HA ARG 103 - HE21 GLN 101 far 0 85 0 - 9.7-11.2
Violated in 20 structures by 0.25 A.
Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A):
1 out of 1 assignment used, quality = 0.96:
HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 3.3-3.5 434/3.5=78, 4089/3.5=78...(13)
Violated in 0 structures by 0.00 A.
Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 5.50 A increased from 4.80 A):
1 out of 3 assignments used, quality = 0.90:
* HA PRO 98 + HE22 GLN 101 OK 90 100 98 92 5.3-5.5 476/1.7=82, 3438/482=56
HA GLU 99 - HE22 GLN 101 far 0 96 0 - 8.1-8.4
HA ARG 103 - HE22 GLN 101 far 0 85 0 - 9.5-9.7
Violated in 0 structures by 0.00 A.
Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A):
1 out of 2 assignments used, quality = 1.00:
* HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100
H ALA 95 - HE22 GLN 101 far 0 97 0 - 3.3-4.6
Violated in 0 structures by 0.00 A.
Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A):
1 out of 2 assignments used, quality = 1.00:
* HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100
HE22 GLN 105 - HE21 GLN 101 far 0 81 0 - 5.5-7.3
Violated in 0 structures by 0.00 A.
Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 5.50 A increased from 4.66 A):
1 out of 1 assignment used, quality = 1.00:
* H GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.7-5.3 1134/1196=97...(15)
Violated in 0 structures by 0.00 A.
Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.41 A):
1 out of 1 assignment used, quality = 1.00:
H GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.4-3.8 1134/4.4=85, 1135/4.4=83...(14)
Violated in 0 structures by 0.00 A.
Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A):
0 out of 1 assignment used, quality = 0.00:
HA PRO 97 - H ALA 102 far 0 68 0 - 6.6-6.8
Violated in 20 structures by 2.47 A.
Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A):
1 out of 3 assignments used, quality = 0.98:
* HA ALA 102 + H ALA 102 OK 98 98 100 100 2.8-2.8 2.9=100
HA PRO 98 - H ALA 102 poor 19 83 43 54 3.7-3.8 3437=24, 3438/467=22
HA GLU 99 - H ALA 102 far 0 97 0 - 4.1-4.4
Violated in 0 structures by 0.00 A.
Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A):
1 out of 2 assignments used, quality = 0.96:
* HA GLN 101 + H ALA 102 OK 96 96 100 100 3.6-3.6 3.6=100
HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A):
1 out of 4 assignments used, quality = 0.95:
H ARG 103 + H VAL 104 OK 95 97 100 97 2.5-2.6 239/3.6=42, 226=38...(15)
H ILE 100 - H VAL 104 far 0 100 0 - 5.9-6.1
H TRP 72 - H GLU 41 far 0 62 0 - 7.8-8.2
HZ2 TRP 72 - H GLU 41 far 0 85 0 - 8.3-9.4
Violated in 0 structures by 0.00 A.
Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A):
1 out of 3 assignments used, quality = 1.00:
* H GLN 107 + H ARG 108 OK 100 100 100 100 2.1-2.6 491=99, 1233/4.0=50...(8)
HE21 GLN 107 - H ARG 108 far 11 73 15 - 4.2-5.0
H SER 111 - H ARG 108 far 0 99 0 - 7.7-7.9
Violated in 0 structures by 0.00 A.
Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A):
1 out of 2 assignments used, quality = 1.00:
* HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 2.4-3.1 489/1.7=78, 3588/2.7=62...(13)
HD2 PRO 97 - HE22 GLN 107 far 0 89 0 - 9.5-10.3
Violated in 0 structures by 0.00 A.
Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A):
1 out of 2 assignments used, quality = 1.00:
* HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.8-2.5 488/1.7=75, 3588/2.7=60...(13)
HD2 PRO 97 - HE21 GLN 107 far 0 73 0 - 9.9-11.1
Violated in 0 structures by 0.00 A.
Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A):
1 out of 2 assignments used, quality = 0.84:
H GLY 106 + H GLN 107 OK 84 99 100 85 2.4-2.5 4.7=59, 4.6/509=29...(5)
H ALA 102 - H GLN 107 far 0 99 0 - 8.6-8.8
Violated in 0 structures by 0.00 A.
Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A):
1 out of 1 assignment used, quality = 0.95:
H ARG 108 + H GLN 107 OK 95 99 100 95 2.1-2.6 487=81, 4.0/1233=43...(8)
Violated in 0 structures by 0.00 A.
Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A):
2 out of 2 assignments used, quality = 1.00:
* H GLN 107 + H GLY 106 OK 100 100 100 100 2.4-2.5 4.7=100
HE21 GLN 107 + H GLY 106 OK 64 73 100 87 3.2-4.3 506/2.5=51, ~503=51...(4)
Violated in 0 structures by 0.00 A.
Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A):
1 out of 1 assignment used, quality = 0.99:
H GLN 105 + H GLY 106 OK 99 99 100 100 2.7-2.8 4.6=100
Violated in 0 structures by 0.00 A.
Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A):
1 out of 2 assignments used, quality = 1.00:
* H VAL 104 + H GLN 105 OK 100 100 100 100 2.8-2.8 637=100, 3.3/1219=43...(11)
H ALA 115 - H GLN 105 far 0 73 0 - 8.9-9.5
Violated in 0 structures by 0.00 A.
Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A):
1 out of 2 assignments used, quality = 0.86:
* H ARG 103 + H GLN 105 OK 86 87 100 99 3.8-4.0 486/637=73, 3.6/513=54...(8)
H ILE 100 - H GLN 105 far 0 95 0 - 7.8-8.1
Violated in 0 structures by 0.00 A.
Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A):
1 out of 3 assignments used, quality = 1.00:
* HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 3.4-4.1 1591=92, 1588/2.9=78...(9)
HA PRO 98 - HE21 GLN 105 far 0 63 0 - 6.7-7.1
HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.3-9.4
Violated in 0 structures by 0.00 A.
Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.34 A increased from 5.03 A):
1 out of 3 assignments used, quality = 0.98:
* HA ALA 102 + HE22 GLN 105 OK 98 98 100 100 4.5-5.3 496/1.7=90, 1588/2.9=87...(9)
HA PRO 98 - HE22 GLN 105 far 0 83 0 - 7.2-8.3
HA GLU 99 - HE22 GLN 105 far 0 97 0 - 9.2-10.9
Violated in 0 structures by 0.00 A.
Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A):
2 out of 2 assignments used, quality = 0.98:
* HA GLN 107 + H ARG 108 OK 95 95 100 100 3.4-3.5 3.6=100
HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.3 3.0=100
Violated in 0 structures by 0.00 A.
Peak 499 from n15no.peaks (4.14, 8.02, 116.42 ppm; 3.42 A):
0 out of 1 assignment used, quality = 0.00:
HA ALA 102 - H ARG 108 far 0 98 0 - 8.4-8.6
Violated in 20 structures by 5.08 A.
Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A):
1 out of 1 assignment used, quality = 0.49:
HA GLN 105 + H ARG 108 OK 49 95 100 52 3.4-3.9 3632/4.5=39, 527/491=21
Violated in 0 structures by 0.00 A.
Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A):
1 out of 1 assignment used, quality = 0.71:
* HD2 PRO 109 + H ARG 108 OK 71 78 100 91 2.5-3.2 4.8=53, 1.8/3709=51...(7)
Violated in 0 structures by 0.00 A.
Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A):
0 out of 0 assignments used, quality = 0.00:
Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 5.06 A increased from 4.76 A):
1 out of 6 assignments used, quality = 0.98:
QA GLY 106 + HE22 GLN 107 OK 98 100 100 98 4.2-4.9 506/1.7=81, 4.4/504=53...(6)
HA GLN 105 - HE22 GLN 107 far 0 73 0 - 6.5-6.9
QA GLY 127 - HE22 GLN 107 far 0 87 0 - 6.5-16.0
HA ALA 115 - HE22 GLN 107 far 0 95 0 - 6.6-7.3
QA GLY 121 - HE22 GLN 107 far 0 65 0 - 7.5-8.3
HA ALA 116 - HE22 GLN 107 far 0 71 0 - 9.5-10.4
Violated in 0 structures by 0.00 A.
Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A):
1 out of 4 assignments used, quality = 0.99:
* HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 4.7-5.0 1424/2.7=94, 508/1.7=91...(6)
HA LEU 122 - HE22 GLN 107 far 0 76 0 - 6.6-7.7
HA ARG 108 - HE22 GLN 107 far 0 87 0 - 7.8-8.3
HA ARG 123 - HE22 GLN 107 far 0 99 0 - 8.5-10.5
Violated in 0 structures by 0.00 A.
Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A):
0 out of 1 assignment used, quality = 0.00:
QD ARG 124 - HE21 GLN 107 far 0 97 0 - 8.1-15.5
Violated in 20 structures by 8.44 A.
Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.95 A increased from 4.66 A):
1 out of 5 assignments used, quality = 0.98:
QA GLY 106 + HE21 GLN 107 OK 98 100 100 98 3.6-4.9 503/1.7=76, 4.4/508=58...(7)
HA GLN 105 - HE21 GLN 107 far 9 89 10 - 5.4-6.2
HA ALA 115 - HE21 GLN 107 far 8 83 10 - 5.4-6.7
QA GLY 127 - HE21 GLN 107 far 0 97 0 - 7.7-16.3
QA GLY 121 - HE21 GLN 107 far 0 83 0 - 7.7-9.4
Violated in 0 structures by 0.00 A.
Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A):
2 out of 2 assignments used, quality = 0.84:
* HA ARG 103 + HE21 GLN 107 OK 76 100 100 76 4.1-5.0 3570/489=45, 4.4/1240=34...(4)
HA LEU 118 + HE21 GLN 107 OK 32 99 40 82 5.0-6.7 3.0/1239=64, 4.1/3920=31
Violated in 0 structures by 0.00 A.
Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A):
1 out of 4 assignments used, quality = 0.99:
* HA GLN 107 + HE21 GLN 107 OK 99 99 100 99 3.4-4.2 1424/2.7=85, 504/1.7=65...(6)
HA ARG 108 - HE21 GLN 107 far 0 87 0 - 6.4-7.0
HA LEU 122 - HE21 GLN 107 far 0 76 0 - 7.4-9.3
HA ARG 123 - HE21 GLN 107 far 0 99 0 - 9.2-12.1
Violated in 0 structures by 0.00 A.
Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A):
1 out of 1 assignment used, quality = 0.98:
* H GLN 105 + H GLN 107 OK 98 99 100 99 4.0-4.4 3.7/1235=75, 3.6/528=74...(6)
Violated in 0 structures by 0.00 A.
Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A):
1 out of 1 assignment used, quality = 0.99:
* HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100
Violated in 0 structures by 0.00 A.
Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A):
1 out of 3 assignments used, quality = 1.00:
* HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100
HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 8.5-10.2
QD PHE 92 - HE21 GLN 107 far 0 90 0 - 9.5-10.8
Violated in 0 structures by 0.00 A.
Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 5.21 A increased from 4.91 A):
1 out of 1 assignment used, quality = 0.82:
* H GLN 105 + HE22 GLN 107 OK 82 92 100 90 5.0-5.1 3.6/488=74, 4.6/1243=43...(4)
Violated in 1 structures by 0.00 A.
Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 4.06 A increased from 3.82 A):
1 out of 3 assignments used, quality = 0.98:
* HA ALA 102 + H GLN 105 OK 98 98 100 100 3.7-3.9 1594=82, 1587/1216=70...(10)
HA PRO 98 - H GLN 105 far 0 83 0 - 8.4-8.6
HA GLU 99 - H GLN 105 far 0 97 0 - 8.4-8.7
Violated in 0 structures by 0.00 A.
Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A):
1 out of 3 assignments used, quality = 1.00:
* HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.8 2.9=100
QA GLY 106 - H GLN 105 far 0 65 0 - 4.6-4.7
QA GLY 127 - H GLN 105 far 0 97 0 - 9.7-19.1
Violated in 0 structures by 0.00 A.
Peak 515 from n15no.peaks (3.80, 8.58, 118.94 ppm; 3.80 A):
1 out of 3 assignments used, quality = 1.00:
* HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.5 3.6=100
HD2 PRO 97 - H GLN 105 far 0 89 0 - 8.7-8.9
HA3 GLY 94 - H GLN 105 far 0 95 0 - 10.0-10.3
Violated in 0 structures by 0.00 A.
Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A):
1 out of 2 assignments used, quality = 0.84:
* HA GLN 101 + H GLN 105 OK 84 85 100 99 3.9-4.3 738/637=66, 244/495=44...(8)
HD3 PRO 109 - H GLN 105 far 0 85 0 - 5.1-5.8
Violated in 1 structures by 0.00 A.
Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A):
1 out of 3 assignments used, quality = 0.82:
* HA GLN 105 + HE21 GLN 105 OK 82 83 100 100 3.9-5.0 460/2.9=78, 520/1.7=66...(7)
HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.0-8.9
HA GLN 91 - HE21 GLN 105 far 0 73 0 - 10.0-10.7
Violated in 1 structures by 0.00 A.
Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A):
0 out of 0 assignments used, quality = 0.00:
Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A):
0 out of 1 assignment used, quality = 0.00:
HD3 ARG 108 - HE21 GLN 105 far 0 99 0 - 9.3-11.9
Violated in 20 structures by 5.47 A.
Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A):
1 out of 5 assignments used, quality = 0.95:
* HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 3.8-5.4 460/2.9=94, 517/1.7=90...(7)
HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.2-10.6
HA PRO 112 - HE22 GLN 105 far 0 99 0 - 8.5-12.1
HA PHE 92 - HE22 GLN 105 far 0 99 0 - 8.8-11.8
HA GLN 91 - HE22 GLN 105 far 0 89 0 - 9.2-10.6
Violated in 0 structures by 0.00 A.
Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A):
1 out of 3 assignments used, quality = 0.57:
* HA LEU 93 + HE22 GLN 105 OK 57 97 65 90 4.1-7.9 881/1231=68, 4.0/1230=62
HA2 GLY 94 - HE22 GLN 105 lone 12 92 85 16 4.9-6.3 2.9/433=15
HA LEU 45 - HE22 GLN 105 far 0 81 0 - 9.5-11.6
Violated in 7 structures by 0.79 A.
Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.42 A increased from 5.10 A):
1 out of 2 assignments used, quality = 0.96:
* HA ALA 102 + H GLY 106 OK 96 98 100 98 4.9-5.2 1587/4.0=83, 513/4.6=69
HA GLU 99 - H GLY 106 far 0 97 0 - 9.4-9.7
Violated in 0 structures by 0.00 A.
Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A):
2 out of 3 assignments used, quality = 1.00:
* HA GLN 105 + H GLY 106 OK 100 100 100 100 3.5-3.5 3.6=100
QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100
QA GLY 127 - H GLY 106 far 0 100 0 - 8.9-18.6
Violated in 0 structures by 0.00 A.
Peak 524 from n15no.peaks (3.82, 8.07, 106.66 ppm; 5.39 A):
1 out of 2 assignments used, quality = 0.71:
* HA VAL 104 + H GLY 106 OK 71 85 100 84 3.8-4.0 528/490=76, ~3609=23, 489/492=11
QA GLY 128 - H GLY 106 far 0 78 0 - 7.6-19.6
Violated in 0 structures by 0.00 A.
Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A):
1 out of 2 assignments used, quality = 0.95:
* HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100
HA ARG 108 - H GLN 107 far 0 71 0 - 4.3-4.9
Violated in 0 structures by 0.00 A.
Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A):
0 out of 1 assignment used, quality = 0.00:
HA ALA 102 - H GLN 107 far 0 99 0 - 7.2-7.5
Violated in 20 structures by 3.28 A.
Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A):
2 out of 3 assignments used, quality = 0.92:
* QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.9=100
HA GLN 105 + H GLN 107 OK 51 100 63 81 3.6-4.7 3.6/490=39, 500/491=29...(6)
QA GLY 127 - H GLN 107 far 0 100 0 - 9.5-18.5
Violated in 0 structures by 0.00 A.
Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A):
1 out of 3 assignments used, quality = 0.83:
* HA VAL 104 + H GLN 107 OK 83 85 100 97 3.1-3.4 2.6/1235=70, 3.6/509=41...(10)
QA GLY 128 - H GLN 107 far 0 78 0 - 7.2-19.4
HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.5-10.2
Violated in 0 structures by 0.00 A.
Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.84 A increased from 4.30 A):
1 out of 1 assignment used, quality = 0.91:
* HD3 PRO 109 + H GLN 107 OK 91 97 100 94 4.1-4.8 4.8/491=60, 3616/3.4=58...(8)
Violated in 0 structures by 0.00 A.
Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.50 A increased from 5.32 A):
0 out of 2 assignments used, quality = 0.00:
QD ARG 103 - H GLN 107 lone 1 87 68 1 5.4-6.5
QD ARG 124 - H GLN 107 far 0 100 0 - 9.6-17.4
Violated in 15 structures by 0.46 A.
Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A):
1 out of 2 assignments used, quality = 0.84:
H VAL 119 + H LEU 118 OK 84 100 100 84 2.5-2.8 3969/8239=27...(9)
H VAL 119 - H ARG 123 far 0 46 0 - 5.4-6.4
Violated in 0 structures by 0.00 A.
Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A):
1 out of 1 assignment used, quality = 1.00:
* H ASP 120 + H VAL 119 OK 100 100 100 100 2.6-2.7 599=100, 807/1312=42...(6)
Violated in 0 structures by 0.00 A.
Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A):
1 out of 2 assignments used, quality = 0.99:
H ALA 116 + H ALA 117 OK 99 100 100 99 2.5-2.6 631=85, 981/1294=50...(14)
H GLN 59 - H ALA 417 far 0 85 0 - 6.3-6.5
Violated in 0 structures by 0.00 A.
Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A):
1 out of 2 assignments used, quality = 0.95:
H GLU 114 + H ALA 115 OK 95 100 100 95 2.6-2.8 1277/1282=43...(15)
H LEU 118 - H ALA 115 far 0 100 0 - 5.1-5.3
Violated in 0 structures by 0.00 A.
Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A):
1 out of 2 assignments used, quality = 0.98:
H GLU 113 + H GLU 114 OK 98 99 100 99 2.4-2.6 536=86, 564/534=34...(15)
H GLY 110 - H GLU 114 far 0 100 0 - 6.1-6.3
Violated in 0 structures by 0.00 A.
Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 114 + H GLU 113 OK 100 100 100 100 2.4-2.6 535=99, 534/564=39...(15)
H LEU 118 - H GLU 113 far 0 100 0 - 8.4-8.7
Violated in 0 structures by 0.00 A.
Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A):
1 out of 2 assignments used, quality = 0.99:
H GLY 110 + H SER 111 OK 99 100 100 99 2.4-2.6 538=81, 3.6/553=33...(16)
H GLU 113 - H SER 111 far 0 99 0 - 5.0-5.2
Violated in 0 structures by 0.00 A.
Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A):
1 out of 2 assignments used, quality = 0.99:
* H SER 111 + H GLY 110 OK 99 99 100 100 2.4-2.6 537=99, 553/3.6=38...(16)
H GLN 107 - H GLY 110 far 0 92 0 - 7.2-8.0
Violated in 0 structures by 0.00 A.
Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.50 A increased from 5.09 A):
0 out of 2 assignments used, quality = 0.00:
H GLU 114 - H GLY 110 far 5 100 5 - 6.1-6.3
H LEU 118 - H GLY 110 far 0 98 0 - 8.6-9.1
Violated in 20 structures by 0.64 A.
Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.48 A increased from 5.16 A):
1 out of 3 assignments used, quality = 0.95:
* H ALA 115 + H GLY 110 OK 95 95 100 100 4.9-5.3 566/537=84, 1283/4.3=77...(13)
H GLU 41 - H GLY 110 far 0 60 0 - 7.7-9.5
H GLN 91 - H GLY 110 far 0 90 0 - 9.6-10.2
Violated in 0 structures by 0.00 A.
Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.25 A increased from 4.00 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 114 + H SER 111 OK 100 100 100 100 3.8-4.0 563=100, 1277/3857=68...(10)
H LEU 118 - H SER 111 far 0 100 0 - 8.2-8.5
Violated in 0 structures by 0.00 A.
Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A):
1 out of 3 assignments used, quality = 1.00:
* H ALA 115 + H SER 111 OK 100 100 100 100 3.6-3.8 566=100, 1282/3857=68...(14)
H GLU 41 - H SER 111 far 0 81 0 - 8.3-9.8
H GLN 91 - H SER 111 far 0 73 0 - 8.9-9.5
Violated in 0 structures by 0.00 A.
Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A):
1 out of 2 assignments used, quality = 1.00:
* H ALA 115 + H GLU 113 OK 100 100 100 100 4.1-4.3 564=100, 534/535=83...(13)
H GLN 91 - H GLU 113 far 0 73 0 - 8.8-9.2
Violated in 0 structures by 0.00 A.
Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A):
1 out of 3 assignments used, quality = 1.00:
* H ALA 116 + H GLU 113 OK 100 100 100 100 4.6-4.7 634=95, 975/3.0=84...(12)
H LEU 89 - H GLU 113 far 0 100 0 - 5.9-6.4
H GLN 59 - H GLU 413 far 0 85 0 - 8.6-9.0
Violated in 0 structures by 0.00 A.
Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A):
1 out of 1 assignment used, quality = 0.99:
* HA SER 111 + H GLU 113 OK 99 100 100 99 4.2-4.5 3.0/550=74, 3732/549=68...(7)
Violated in 0 structures by 0.00 A.
Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A):
2 out of 5 assignments used, quality = 1.00:
* HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 3.0=100
HD3 PRO 112 + H GLU 113 OK 93 100 100 93 3.8-3.8 1.8/549=57, 2.3/3814=31...(10)
HA LEU 62 - H GLU 413 far 0 83 0 - 6.7-7.0
HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.6-7.9
HA ARG 66 - H GLU 413 far 0 100 0 - 8.5-9.2
Violated in 0 structures by 0.00 A.
Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A):
2 out of 5 assignments used, quality = 1.00:
* HA PRO 112 + H GLU 113 OK 100 100 100 100 3.5-3.5 3.6=100
HB3 SER 111 + H GLU 113 OK 88 92 100 96 3.8-4.2 1.8/550=72, 3.0/545=46...(6)
HA GLN 59 - H GLU 413 far 0 76 0 - 6.7-7.2
HA GLN 82 - H GLU 113 far 0 68 0 - 8.7-9.4
HA PHE 92 - H GLU 113 far 0 93 0 - 8.8-9.3
Violated in 0 structures by 0.00 A.
Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A):
1 out of 2 assignments used, quality = 0.97:
HD2 PRO 112 + H GLU 113 OK 97 99 100 98 2.6-2.7 2.3/3814=44, 3815=42...(10)
HA ALA 63 - H GLU 413 far 0 71 0 - 9.0-9.4
Violated in 0 structures by 0.00 A.
Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A):
1 out of 1 assignment used, quality = 0.96:
* HB2 SER 111 + H GLU 113 OK 96 100 100 96 2.3-2.5 3736=69, 3.0/545=48...(5)
Violated in 0 structures by 0.00 A.
Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A):
1 out of 1 assignment used, quality = 1.00:
* HA SER 111 + H SER 111 OK 100 100 100 100 2.9-2.9 2.9=100
Violated in 0 structures by 0.00 A.
Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.11 A increased from 3.87 A):
1 out of 3 assignments used, quality = 0.96:
* HA PRO 109 + H SER 111 OK 96 97 100 100 3.9-4.1 2.3/1261=74, 3.6/537=65...(12)
HA GLU 41 - H SER 111 far 0 99 0 - 7.0-7.8
HA LEU 87 - H SER 111 far 0 78 0 - 8.8-9.4
Violated in 0 structures by 0.00 A.
Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A):
1 out of 3 assignments used, quality = 0.97:
* HB2 SER 111 + H SER 111 OK 97 100 100 98 2.9-3.7 4.1=75, 1.8/557=69...(5)
HA ARG 108 - H SER 111 far 0 100 0 - 6.2-6.5
HA GLN 107 - H SER 111 far 0 90 0 - 9.7-10.1
Violated in 0 structures by 0.00 A.
Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A):
0 out of 2 assignments used, quality = 0.00:
HA GLU 114 - H SER 111 far 0 100 0 - 5.3-5.6
HA GLU 85 - H SER 111 far 0 98 0 - 9.3-9.9
Violated in 20 structures by 1.36 A.
Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 SER 111 + H SER 111 OK 100 100 100 100 2.8-3.9 4.1=86, 1.8/554=79...(8)
HA PRO 112 - H SER 111 far 0 93 0 - 5.0-5.1
HA GLN 105 - H SER 111 far 0 83 0 - 8.3-8.6
Violated in 1 structures by 0.01 A.
Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A):
1 out of 5 assignments used, quality = 1.00:
* HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.1-3.3 3.5=100
HD3 PRO 112 - H SER 111 far 0 97 0 - 4.9-5.0
HA GLU 113 - H SER 111 far 0 87 0 - 7.0-7.1
HA VAL 104 - H SER 111 far 0 85 0 - 8.6-9.2
HD2 PRO 40 - H SER 111 far 0 60 0 - 9.3-11.1
Violated in 0 structures by 0.00 A.
Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A):
1 out of 1 assignment used, quality = 0.90:
HA SER 111 + H GLY 110 OK 90 90 100 99 4.8-4.9 2.9/537=96, ~3722=48...(4)
Violated in 0 structures by 0.00 A.
Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.64 A increased from 3.06 A):
1 out of 3 assignments used, quality = 0.97:
HA PRO 109 + H GLY 110 OK 97 97 100 100 3.6-3.6 3.6=100
HA GLU 41 - H GLY 110 far 0 99 0 - 5.9-7.1
HA LEU 87 - H GLY 110 far 0 78 0 - 9.6-10.2
Violated in 0 structures by 0.00 A.
Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A):
1 out of 3 assignments used, quality = 0.90:
* HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.4 2.9=100
HA ARG 108 - H GLY 110 lone 0 85 75 1 3.8-4.2
HB2 SER 111 - H GLY 110 far 0 95 0 - 5.2-6.2
Violated in 0 structures by 0.00 A.
Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A):
1 out of 5 assignments used, quality = 1.00:
* HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.9-2.9 2.9=100
HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.9-7.1
HA VAL 104 - H GLY 110 far 0 85 0 - 7.5-8.0
HA GLU 113 - H GLY 110 far 0 87 0 - 9.1-9.4
HD2 PRO 40 - H GLY 110 far 0 60 0 - 9.3-11.4
Violated in 0 structures by 0.00 A.
Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.17 A increased from 3.92 A):
1 out of 1 assignment used, quality = 1.00:
* H SER 111 + H GLU 114 OK 100 100 100 100 3.8-4.0 541=94, 3857/1277=66...(10)
Violated in 0 structures by 0.00 A.
Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.41 A increased from 4.15 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 113 + H ALA 115 OK 100 100 100 100 4.1-4.3 543=96, 535/534=80...(13)
H GLY 110 - H ALA 115 far 10 97 10 - 4.9-5.3
Violated in 0 structures by 0.00 A.
Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A):
1 out of 3 assignments used, quality = 0.99:
H ALA 116 + H ALA 115 OK 99 100 100 99 2.5-2.6 630=87, 982/3.1=48...(13)
H LEU 89 - H ALA 115 far 0 100 0 - 7.6-8.2
H GLN 59 - H ALA 415 far 0 85 0 - 8.6-8.9
Violated in 0 structures by 0.00 A.
Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A):
1 out of 2 assignments used, quality = 1.00:
* H SER 111 + H ALA 115 OK 100 100 100 100 3.6-3.8 542=86, 3857/1282=63...(14)
H GLN 107 - H ALA 115 far 0 99 0 - 8.6-9.3
Violated in 0 structures by 0.00 A.
Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.83 A increased from 4.07 A):
1 out of 6 assignments used, quality = 1.00:
* HA GLU 113 + H ALA 115 OK 100 100 100 100 4.6-4.7 3.5/534=88, 3.0/564=74...(9)
HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.9-6.2
HA2 GLY 110 - H ALA 115 far 0 87 0 - 6.5-6.7
HA VAL 104 - H ALA 115 far 0 100 0 - 7.2-7.5
HA LEU 62 - H ALA 415 far 0 83 0 - 8.8-9.3
HD3 PRO 58 - H ALA 415 far 0 93 0 - 9.9-10.2
Violated in 0 structures by 0.00 A.
Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A):
1 out of 3 assignments used, quality = 1.00:
* HA GLU 114 + H ALA 115 OK 100 100 100 100 3.5-3.6 3.6=100
HD2 PRO 58 - H ALA 415 far 0 100 0 - 9.7-10.0
HA GLU 85 - H ALA 115 far 0 90 0 - 9.7-10.6
Violated in 0 structures by 0.00 A.
Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A):
1 out of 5 assignments used, quality = 0.95:
* HA ALA 115 + H ALA 115 OK 95 95 100 100 2.8-2.8 3.0=100
HA ALA 116 - H ALA 115 far 0 71 0 - 5.1-5.2
HA LEU 89 - H ALA 115 far 0 93 0 - 5.5-6.1
HA GLN 59 - H ALA 415 far 0 99 0 - 7.9-8.4
HA GLN 105 - H ALA 115 far 0 73 0 - 8.3-9.2
Violated in 0 structures by 0.00 A.
Peak 570 from n15no.peaks (4.10, 7.83, 120.84 ppm; 3.23 A):
1 out of 2 assignments used, quality = 0.97:
* HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.8 2.9=100
HA GLU 85 - H GLU 114 far 0 73 0 - 8.5-9.1
Violated in 0 structures by 0.00 A.
Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A):
1 out of 5 assignments used, quality = 1.00:
* HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.5 3.5=100
HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.3-5.4
HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.4-6.6
HA LEU 62 - H GLU 414 far 0 95 0 - 8.7-9.1
HA VAL 104 - H GLU 114 far 0 100 0 - 9.8-10.1
Violated in 0 structures by 0.00 A.
Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A):
1 out of 1 assignment used, quality = 0.99:
* HA SER 111 + H GLU 114 OK 99 100 100 99 4.7-4.8 2.9/563=84, 545/535=73...(6)
Violated in 0 structures by 0.00 A.
Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.70 A increased from 4.43 A):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 109 + H ALA 115 OK 100 100 100 100 4.4-4.6 2.3/1283=94, 2.3/3704=87...(12)
Violated in 0 structures by 0.00 A.
Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.68 A increased from 2.52 A):
1 out of 2 assignments used, quality = 0.78:
H LEU 118 + H ALA 117 OK 78 100 100 79 2.4-2.5 1694/1695=43, 4.6=19...(10)
H GLU 114 - H ALA 117 far 0 98 0 - 5.0-5.2
Violated in 0 structures by 0.00 A.
Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 5.05 A increased from 4.25 A):
1 out of 5 assignments used, quality = 0.71:
* HA GLU 113 + H ALA 117 OK 71 71 100 100 4.6-5.0 1623/1294=91, 975/533=85...(4)
QA GLY 128 - H ALA 117 far 0 92 0 - 6.4-21.0
HD3 PRO 58 - H ALA 417 far 0 99 0 - 7.0-7.2
HA VAL 104 - H ALA 117 far 0 68 0 - 7.6-8.0
HD3 PRO 112 - H ALA 117 far 0 89 0 - 9.5-9.8
Violated in 0 structures by 0.00 A.
Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A):
2 out of 3 assignments used, quality = 0.99:
* HA ALA 116 + H ALA 117 OK 96 96 100 100 3.4-3.5 3.6=100
HA ALA 115 + H ALA 117 OK 71 73 100 97 3.7-3.9 3.6/533=58, 2.1/1295=48...(11)
HA LEU 89 - H ALA 117 far 0 76 0 - 9.1-9.5
Violated in 0 structures by 0.00 A.
Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 3.93 A increased from 3.70 A):
1 out of 3 assignments used, quality = 0.62:
* HA GLU 114 + H ALA 117 OK 62 73 100 84 3.6-3.8 3874/533=37, 5.0/1295=30...(6)
HD2 PRO 58 - H ALA 417 far 0 83 0 - 7.1-7.3
HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.8-9.1
Violated in 0 structures by 0.00 A.
Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A):
1 out of 2 assignments used, quality = 0.96:
* HA ALA 117 + H ALA 117 OK 96 96 100 100 2.9-2.9 2.9=100
HA2 GLY 57 - H ALA 417 far 0 81 0 - 9.2-9.4
Violated in 0 structures by 0.00 A.
Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.51 A increased from 4.24 A):
1 out of 1 assignment used, quality = 0.78:
* H ARG 44 + H ALA 42 OK 78 87 100 90 4.0-4.3 160/3.6=67, 121/4.4=58
Violated in 0 structures by 0.00 A.
Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A):
2 out of 4 assignments used, quality = 1.00:
* HA ALA 42 + H ALA 42 OK 99 99 100 100 2.8-2.9 3.0=100
HA2 GLY 39 + H ALA 42 OK 57 97 100 58 3.3-3.6 1504/3.0=31, ~1510=18...(5)
HA ALA 43 - H ALA 42 far 0 100 0 - 5.1-5.4
HA LEU 68 - H ALA 42 far 0 92 0 - 8.9-10.4
Violated in 0 structures by 0.00 A.
Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A):
1 out of 1 assignment used, quality = 0.99:
* QE PHE 92 + H VAL 119 OK 99 99 100 100 4.6-5.0 3973/1312=86, 2.2/627=80...(10)
Violated in 3 structures by 0.01 A.
Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A):
1 out of 1 assignment used, quality = 1.00:
* HA VAL 119 + H VAL 119 OK 100 100 100 100 2.8-2.8 2.9=100
Violated in 0 structures by 0.00 A.
Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 4.05 A increased from 3.60 A):
2 out of 5 assignments used, quality = 0.98:
HA ALA 115 + H VAL 119 OK 92 99 100 92 3.7-4.0 586/531=67, 3942/1313=35...(7)
* HA ALA 116 + H VAL 119 OK 76 87 100 87 3.6-4.2 624/599=31, 117/627=31...(7)
QA GLY 127 - H VAL 119 far 0 71 0 - 8.5-14.5
HA GLN 59 - H VAL 419 far 0 95 0 - 8.6-9.1
QA GLY 106 - H VAL 119 far 0 98 0 - 9.4-9.9
Violated in 0 structures by 0.00 A.
Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A):
1 out of 3 assignments used, quality = 0.92:
* HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100
HA ARG 103 - H VAL 119 far 0 71 0 - 8.6-9.2
HA2 GLY 57 - H VAL 419 far 0 100 0 - 8.6-9.4
Violated in 0 structures by 0.00 A.
Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A):
1 out of 8 assignments used, quality = 0.98:
* HA ALA 115 + H LEU 118 OK 98 99 100 99 3.2-3.4 3895=81, 3942/3921=52...(9)
HA ALA 116 - H LEU 118 far 4 87 5 - 4.1-4.8
QA GLY 127 - H ARG 123 far 0 27 0 - 6.9-11.1
HA ALA 116 - H ARG 123 far 0 35 0 - 7.8-8.6
QA GLY 127 - H LEU 118 far 0 71 0 - 8.0-15.7
HA GLN 59 - H LEU 418 far 0 95 0 - 8.6-9.1
HA ALA 115 - H ARG 123 far 0 45 0 - 9.0-10.1
QA GLY 106 - H LEU 118 far 0 98 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A):
1 out of 1 assignment used, quality = 0.99:
* HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.6=100
Violated in 0 structures by 0.00 A.
Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A):
1 out of 2 assignments used, quality = 0.97:
* QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100
QA GLY 121 - H GLY 127 far 10 100 10 - 4.7-13.1
Violated in 0 structures by 0.00 A.
Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A):
1 out of 1 assignment used, quality = 0.98:
H ARG 124 + H GLU 125 OK 98 99 100 98 1.9-4.2 3.0/605=72, 590=68...(6)
Violated in 2 structures by 0.03 A.
Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 125 + H ARG 124 OK 100 100 100 100 1.9-4.2 589=99, 605/3.0=85...(6)
Violated in 0 structures by 0.00 A.
Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A):
1 out of 2 assignments used, quality = 0.94:
* H ARG 123 + H ARG 124 OK 94 96 100 99 2.5-3.8 609=95, 4048/4.0=44...(6)
H LEU 118 - H ARG 124 far 0 89 0 - 9.1-11.7
Violated in 2 structures by 0.03 A.
Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A):
1 out of 2 assignments used, quality = 0.98:
H GLY 121 + H LEU 122 OK 98 100 100 98 2.3-2.3 617=82, 1318/1324=30...(9)
H VAL 104 - H LEU 122 far 0 100 0 - 7.3-8.2
Violated in 0 structures by 0.00 A.
Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A):
1 out of 2 assignments used, quality = 0.91:
H ARG 123 + H LEU 122 OK 91 96 100 95 2.3-2.7 603=75, 4.5/1326=28...(9)
H LEU 118 - H LEU 122 far 0 89 0 - 5.7-6.2
Violated in 0 structures by 0.00 A.
Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A):
1 out of 1 assignment used, quality = 1.00:
* H ASP 120 + H LEU 122 OK 100 100 100 100 3.8-4.0 597/592=82, 3.6/616=69...(7)
Violated in 0 structures by 0.00 A.
Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A):
1 out of 1 assignment used, quality = 1.00:
* H ASP 120 + H GLY 121 OK 100 100 100 100 2.4-2.7 597=100, 1494/1493=45...(9)
Violated in 0 structures by 0.00 A.
Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A):
1 out of 3 assignments used, quality = 0.97:
H GLY 121 + H ASP 120 OK 97 100 100 98 2.4-2.7 596=79, 1493/1494=39...(8)
H ALA 115 - H ASP 120 far 0 73 0 - 7.7-7.8
H VAL 104 - H ASP 120 far 0 100 0 - 7.9-8.6
Violated in 0 structures by 0.00 A.
Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A):
1 out of 1 assignment used, quality = 0.98:
H VAL 119 + H ASP 120 OK 98 100 100 98 2.6-2.7 532=91, 3969/807=39...(6)
Violated in 0 structures by 0.00 A.
Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A):
1 out of 4 assignments used, quality = 0.99:
* HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.4 3.6=100
QA GLY 128 - H ALA 355 far 0 100 0 - 6.2-21.5
HD3 PRO 58 - H ALA 55 far 0 76 0 - 8.1-8.2
HD2 PRO 97 - H ALA 355 far 0 83 0 - 9.3-9.7
Violated in 0 structures by 0.00 A.
Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A):
0 out of 1 assignment used, quality = 0.00:
HA HIS 51 - H ALA 55 far 0 92 0 - 10.0-10.2
Violated in 20 structures by 6.00 A.
Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A):
1 out of 4 assignments used, quality = 0.99:
* H LEU 122 + H ARG 123 OK 99 100 100 99 2.3-2.7 593=96, 1326/4.5=35...(9)
HE21 GLN 59 - H LEU 418 far 0 22 0 - 5.6-6.2
H LEU 122 - H LEU 118 far 0 46 0 - 5.7-6.2
HE21 GLN 59 - H ARG 423 far 0 60 0 - 7.9-9.5
Violated in 0 structures by 0.00 A.
Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A):
1 out of 1 assignment used, quality = 0.71:
* HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A):
1 out of 1 assignment used, quality = 0.86:
HA ARG 124 + H GLU 125 OK 86 97 100 89 2.1-3.2 3.6=67, 3.0/589=38...(4)
Violated in 3 structures by 0.01 A.
Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 5.05 A increased from 4.75 A):
1 out of 4 assignments used, quality = 0.81:
* HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.7-4.8 4.8=100
HD2 PRO 97 - H GLU 125 far 0 89 0 - 8.0-14.1
HA GLU 54 - H GLU 425 far 0 57 0 - 8.2-12.1
HD3 PRO 58 - H GLU 425 far 0 93 0 - 9.9-12.5
Violated in 0 structures by 0.00 A.
Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A):
2 out of 2 assignments used, quality = 0.95:
HA ARG 123 + H ARG 124 OK 86 93 100 92 2.3-3.6 3.6=81, 2.9/609=48...(4)
* HA ARG 124 + H ARG 124 OK 68 68 100 100 2.8-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A):
1 out of 3 assignments used, quality = 0.96:
H ARG 124 + H ARG 123 OK 96 99 100 97 2.5-3.8 591=90, 4.0/4048=42...(6)
H ARG 108 - H LEU 118 far 0 43 0 - 8.2-9.0
H ARG 124 - H LEU 118 far 0 45 0 - 9.1-11.7
Violated in 5 structures by 0.04 A.
Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A):
1 out of 3 assignments used, quality = 0.95:
* HA ASP 120 + H ARG 123 OK 95 99 100 96 3.7-4.3 4031/4048=52, 614/593=49...(5)
HA GLU 125 - H ARG 123 far 0 85 0 - 6.5-8.6
HA ASP 120 - H LEU 118 far 0 45 0 - 6.5-6.9
Violated in 4 structures by 0.01 A.
Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A):
2 out of 7 assignments used, quality = 0.99:
* HA ARG 123 + H ARG 123 OK 92 92 100 100 2.3-2.8 2.9=100
HA LEU 122 + H ARG 123 OK 91 100 100 91 3.2-3.6 3.6=58, 3.0/593=44...(8)
HA GLN 107 - H LEU 118 far 0 37 0 - 7.9-8.4
HA LEU 122 - H LEU 118 far 0 46 0 - 8.1-8.7
HB2 SER 111 - H LEU 118 far 0 46 0 - 9.2-9.4
HA ARG 108 - H LEU 118 far 0 46 0 - 9.2-9.9
HA ARG 123 - H LEU 118 far 0 38 0 - 9.2-11.0
Violated in 0 structures by 0.00 A.
Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A):
1 out of 2 assignments used, quality = 0.99:
* QD ARG 123 + H ARG 123 OK 99 99 100 100 2.8-4.7 2.6/4048=89, 2.5/3565=79...(11)
QD ARG 123 - H LEU 118 far 0 45 0 - 7.2-8.9
Violated in 2 structures by 0.01 A.
Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A):
1 out of 2 assignments used, quality = 0.99:
* HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 3.0=100
HA ARG 123 - H LEU 122 far 0 99 0 - 4.6-5.3
Violated in 0 structures by 0.00 A.
Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.68 A increased from 4.41 A):
1 out of 2 assignments used, quality = 1.00:
* HA ASP 120 + H LEU 122 OK 100 100 100 100 4.1-4.5 3.6/592=81, 3.0/594=68...(6)
HA GLU 125 - H LEU 122 far 0 68 0 - 6.7-10.8
Violated in 0 structures by 0.00 A.
Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A):
1 out of 3 assignments used, quality = 0.96:
QA GLY 121 + H LEU 122 OK 96 96 100 100 2.8-2.9 2.9=100
QA GLY 127 - H LEU 122 far 0 100 0 - 5.7-11.6
HA ALA 115 - H LEU 122 far 0 63 0 - 8.0-8.5
Violated in 0 structures by 0.00 A.
Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.73 A):
1 out of 1 assignment used, quality = 0.99:
* HA VAL 119 + H LEU 122 OK 99 100 100 99 3.1-3.5 4006/3995=55...(10)
Violated in 0 structures by 0.00 A.
Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 122 + H GLY 121 OK 100 100 100 100 2.3-2.3 592=100, 1324/1318=35...(9)
HE21 GLN 59 - H GLY 421 far 0 60 0 - 5.3-6.3
Violated in 0 structures by 0.00 A.
Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A):
1 out of 1 assignment used, quality = 0.99:
* HA ASP 120 + H GLY 121 OK 99 99 100 100 3.5-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A):
1 out of 2 assignments used, quality = 0.88:
* HA LEU 118 + H GLY 121 OK 88 99 100 89 3.3-3.6 1857=65, 4004/1318=30...(5)
HA2 GLY 57 - H GLY 421 far 0 99 0 - 8.0-8.7
Violated in 0 structures by 0.00 A.
Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A):
1 out of 4 assignments used, quality = 0.83:
* QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.3 2.5=100
QA GLY 127 - H GLY 121 far 0 97 0 - 6.4-12.9
HA ALA 115 - H GLY 121 far 0 83 0 - 7.3-7.7
HA GLN 59 - H GLY 421 far 0 100 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A):
1 out of 1 assignment used, quality = 0.99:
* HA VAL 119 + H GLY 121 OK 99 100 100 100 4.1-4.2 3.6/597=76, 616/592=74...(7)
Violated in 0 structures by 0.00 A.
Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A):
1 out of 1 assignment used, quality = 0.99:
* HA ASP 120 + H ASP 120 OK 99 99 100 100 2.8-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A):
1 out of 1 assignment used, quality = 1.00:
* HA VAL 119 + H ASP 120 OK 100 100 100 100 3.5-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A):
1 out of 2 assignments used, quality = 0.75:
* HA ALA 116 + H ASP 120 OK 75 100 100 75 3.7-4.1 1759/806=39, 3959/807=33...(4)
HA ALA 115 - H ASP 120 far 0 89 0 - 5.9-6.2
Violated in 2 structures by 0.00 A.
Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.79 A increased from 3.57 A):
1 out of 1 assignment used, quality = 0.68:
* HA ALA 117 + H ASP 120 OK 68 87 100 78 3.6-3.8 3900/1496=46...(3)
Violated in 1 structures by 0.00 A.
Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A):
1 out of 1 assignment used, quality = 1.00:
HA ASP 120 + H VAL 119 OK 100 100 100 100 5.2-5.3 3.0/599=99, 1761/3979=74
Violated in 0 structures by 0.00 A.
Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A):
1 out of 5 assignments used, quality = 0.71:
* HZ PHE 92 + H VAL 119 OK 71 71 100 100 4.1-4.4 3972/1312=80, 2.2/582=68...(11)
HE22 GLN 107 - H VAL 119 far 0 89 0 - 5.7-6.7
HE22 GLN 59 - H VAL 419 far 0 100 0 - 5.7-6.7
QD PHE 92 - H VAL 119 far 0 100 0 - 6.8-7.1
H LEU 96 - H VAL 119 far 0 87 0 - 9.0-9.6
Violated in 0 structures by 0.00 A.
Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A):
1 out of 3 assignments used, quality = 0.99:
* HZ PHE 92 + H ASP 120 OK 99 100 100 100 4.7-4.9 174/807=84, 181/806=81...(5)
HE22 GLN 59 - H ASP 420 poor 16 65 100 24 4.7-5.3 868/3905=23
HE22 GLN 107 - H ASP 120 far 0 95 0 - 7.8-8.8
Violated in 0 structures by 0.00 A.
Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A):
0 out of 0 assignments used, quality = 0.00:
Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A):
1 out of 4 assignments used, quality = 1.00:
* H ALA 115 + H ALA 116 OK 100 100 100 100 2.5-2.6 565=100, 3.1/982=52...(13)
H ARG 70 - H LEU 68 poor 15 65 23 - 3.9-4.3
H GLY 121 - H ALA 116 far 0 90 0 - 7.6-8.1
H VAL 104 - H ALA 116 far 0 90 0 - 9.3-9.6
Violated in 0 structures by 0.00 A.
Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A):
1 out of 4 assignments used, quality = 1.00:
* H ALA 117 + H ALA 116 OK 100 100 100 100 2.5-2.6 533=100, 1294/981=55...(15)
H ALA 61 - H ALA 416 far 0 73 0 - 8.7-9.0
H GLU 90 - H ALA 116 far 0 87 0 - 9.9-10.3
H GLY 94 - H ALA 116 far 0 97 0 - 10.0-10.3
Violated in 0 structures by 0.00 A.
Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 113 + H ALA 116 OK 100 100 100 100 4.6-4.7 544=100, 3.0/975=86...(12)
H GLY 110 - H ALA 116 far 0 99 0 - 7.5-7.8
Violated in 0 structures by 0.00 A.
Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A):
1 out of 1 assignment used, quality = 1.00:
* HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100
Violated in 0 structures by 0.00 A.
Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A):
1 out of 2 assignments used, quality = 1.00:
* HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100
HE22 GLN 101 - HE21 GLN 105 far 0 93 0 - 4.9-5.8
Violated in 0 structures by 0.00 A.
Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A):
1 out of 2 assignments used, quality = 1.00:
H GLN 105 + H VAL 104 OK 100 100 100 100 2.8-2.8 494=97, 1219/3582=42...(11)
H GLY 39 - H GLU 41 far 0 85 0 - 5.4-5.8
Violated in 0 structures by 0.00 A.
Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A):
1 out of 1 assignment used, quality = 0.97:
* HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.4-2.4 3.0=100
Violated in 0 structures by 0.00 A.
Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A):
1 out of 3 assignments used, quality = 0.99:
* HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.9-2.9 3.0=100
HA ALA 42 - H GLY 39 far 0 97 0 - 7.2-7.6
HA ALA 43 - H GLY 39 far 0 78 0 - 7.7-8.1
Violated in 0 structures by 0.00 A.
Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A):
1 out of 1 assignment used, quality = 0.70:
QD PRO 38 + H GLY 39 OK 70 81 100 87 2.7-2.8 2.0/2529=41, 5.0=38...(6)
Violated in 0 structures by 0.00 A.
Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 4.36 A increased from 3.87 A):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 40 + H GLY 39 OK 100 100 100 100 4.1-4.2 1559=79, 1506/3.0=77...(13)
Violated in 0 structures by 0.00 A.
Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A):
1 out of 3 assignments used, quality = 0.85:
* HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.3-3.0 1.8/643=77, 4.3/640=69...(4)
HB3 TRP 72 - H GLY 39 far 0 97 0 - 8.7-9.4
HD3 ARG 78 - H GLY 39 far 0 100 0 - 9.7-11.5
Violated in 0 structures by 0.00 A.
Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A):
1 out of 1 assignment used, quality = 0.98:
* HB3 ASP 37 + H GLY 39 OK 98 100 100 98 2.5-4.1 1.8/642=84, 1476/640=73
Violated in 0 structures by 0.00 A.
Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.56 A increased from 4.29 A):
1 out of 2 assignments used, quality = 0.99:
HB2 PRO 38 + H GLY 39 OK 99 99 100 100 4.3-4.4 4.4=100
HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.4-6.5
Violated in 0 structures by 0.00 A.
Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A):
2 out of 3 assignments used, quality = 0.99:
QG PRO 38 + H GLY 39 OK 97 99 100 97 2.8-3.0 2.0/640=77, 2529=61...(6)
HB3 PRO 38 + H GLY 39 OK 60 63 100 95 3.7-3.8 4.4=67, 2.9/640=63...(4)
HB2 GLU 41 - H GLY 39 far 0 100 0 - 7.9-8.3
Violated in 0 structures by 0.00 A.
Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A):
1 out of 1 assignment used, quality = 0.97:
* QB ALA 42 + H GLY 39 OK 97 99 100 98 4.1-4.5 1504/3.0=69, 1510/3.0=61...(5)
Violated in 0 structures by 0.00 A.
Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A):
1 out of 2 assignments used, quality = 1.00:
* HD1 TRP 72 + H ARG 44 OK 100 100 100 100 4.0-4.3 54=87, 1651/722=61...(8)
HZ PHE 47 - H ARG 44 far 0 100 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 5.50 A increased from 4.98 A):
1 out of 4 assignments used, quality = 0.97:
HD1 TRP 72 + HE ARG 44 OK 97 97 100 100 3.0-5.7 226/4.9=65, 1832/2.9=64...(7)
H LEU 86 - HE ARG 44 far 0 100 0 - 6.5-9.8
HZ PHE 47 - HE ARG 344 far 0 99 0 - 8.5-12.2
HZ PHE 47 - HE ARG 44 far 0 99 0 - 9.1-11.4
Violated in 5 structures by 0.03 A.
Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A):
0 out of 0 assignments used, quality = 0.00:
Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A):
1 out of 2 assignments used, quality = 0.63:
* HA GLU 41 + HE ARG 44 OK 63 100 100 64 2.8-4.3 52/648=44, 128/6.9=34
HA PRO 109 - HE ARG 44 far 0 100 0 - 7.2-9.3
Violated in 0 structures by 0.00 A.
Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A):
1 out of 2 assignments used, quality = 1.00:
* HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.8 2.9=100
QD ARG 74 - HE ARG 44 far 0 96 0 - 9.2-12.1
Violated in 0 structures by 0.00 A.
Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A):
1 out of 2 assignments used, quality = 0.87:
* HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.9 2.9=100
HB2 CYS 69 - HE ARG 44 far 0 71 0 - 7.8-10.7
Violated in 0 structures by 0.00 A.
Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.50 A increased from 5.44 A):
1 out of 4 assignments used, quality = 0.59:
HB2 LEU 89 + HE ARG 44 OK 59 68 100 86 2.9-5.7 1820/2.9=76, ~1818=42
HG2 PRO 40 - HE ARG 44 lone 0 65 38 1 5.0-7.1
HG3 GLU 114 - HE ARG 44 far 0 57 0 - 6.8-8.0
HG3 GLU 85 - HE ARG 44 far 0 85 0 - 10.0-12.8
Violated in 11 structures by 0.06 A.
Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A):
0 out of 2 assignments used, quality = 0.00:
QG ARG 108 - HE ARG 44 far 0 71 0 - 6.5-9.9
Violated in 20 structures by 2.09 A.
Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A):
1 out of 1 assignment used, quality = 0.96:
* HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.8-4.0 4.0=100
Violated in 0 structures by 0.00 A.
Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A):
0 out of 1 assignment used, quality = 0.00:
Violated in 20 structures by 5.39 A.
Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A):
1 out of 4 assignments used, quality = 0.83:
* HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.9-3.8 4.0=100
QD2 LEU 65 - HE ARG 344 far 0 68 0 - 9.6-12.5
QD2 LEU 65 - HE ARG 44 far 0 68 0 - 10.0-11.1
Violated in 0 structures by 0.00 A.
Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.25 A increased from 4.94 A):
1 out of 1 assignment used, quality = 0.99:
HA PHE 47 + H ARG 46 OK 99 100 100 99 5.0-5.2 3.0/397=94, 2487/668=53...(5)
Violated in 0 structures by 0.00 A.
Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A):
1 out of 2 assignments used, quality = 0.81:
* HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 3.0=100
HA GLN 71 - H ARG 46 far 0 76 0 - 9.6-10.2
Violated in 0 structures by 0.00 A.
Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 45 + H ARG 46 OK 100 100 100 100 3.5-3.6 3.6=100
Violated in 0 structures by 0.00 A.
Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A):
1 out of 4 assignments used, quality = 1.00:
* QD ARG 46 + H ARG 46 OK 100 100 100 100 2.6-3.3 2.9/664=78, 2.1/1961=63...(9)
HB2 PHE 47 - H ARG 46 far 2 81 3 - 4.4-5.3
HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.2-8.7
HD2 ARG 108 - H ARG 46 far 0 85 0 - 8.6-13.2
Violated in 0 structures by 0.00 A.
Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 5.19 A increased from 4.61 A):
2 out of 2 assignments used, quality = 0.92:
HB3 PHE 47 + H ARG 46 OK 88 89 100 99 4.4-5.2 675/397=85, 3.0/658=67...(6)
HB2 CYS 49 + H ARG 46 OK 37 60 83 74 4.7-6.4 ~2003=54, 2002/3.0=42
Violated in 0 structures by 0.00 A.
Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A):
1 out of 3 assignments used, quality = 0.99:
* HA ARG 44 + H ARG 46 OK 99 100 100 99 4.1-4.8 3.6/126=78, 3.0/127=66...(6)
HB3 TRP 72 - H ARG 46 far 0 65 0 - 6.2-6.8
QB PRO 40 - H ARG 46 far 0 100 0 - 8.4-8.9
Violated in 5 structures by 0.01 A.
Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A):
1 out of 1 assignment used, quality = 0.95:
* QB ARG 46 + H ARG 46 OK 95 99 100 96 2.1-2.1 3.5=55, 2.1/666=31...(13)
Violated in 0 structures by 0.00 A.
Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.63 A increased from 3.42 A):
1 out of 2 assignments used, quality = 0.96:
HB2 LEU 45 + H ARG 46 OK 96 97 100 98 2.3-3.6 1872=60, 1.8/667=59...(8)
QB ARG 48 - H ARG 46 far 0 89 0 - 5.1-5.8
Violated in 0 structures by 0.00 A.
Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.51 A increased from 3.31 A):
2 out of 4 assignments used, quality = 0.90:
* QG ARG 46 + H ARG 46 OK 85 85 100 100 3.3-3.5 2.1/664=83, 2.1/661=59...(10)
HG LEU 45 + H ARG 46 OK 35 95 38 98 1.8-5.0 686/126=52, 3.0/665=52...(7)
QB ALA 43 - H ARG 46 far 0 85 0 - 4.4-4.6
QG ARG 48 - H ARG 46 far 0 97 0 - 5.1-7.5
Violated in 0 structures by 0.00 A.
Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 4.16 A increased from 3.70 A):
1 out of 1 assignment used, quality = 0.87:
HB3 LEU 45 + H ARG 46 OK 87 87 100 100 3.0-4.1 1.8/665=89, 4.4=83...(8)
Violated in 0 structures by 0.00 A.
Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 5.11 A increased from 4.30 A):
1 out of 2 assignments used, quality = 0.94:
* QD2 LEU 68 + H ARG 46 OK 94 95 100 100 4.8-5.1 2505/3.5=88, 2532=75...(8)
HG LEU 65 - H ARG 46 far 0 78 0 - 9.7-11.4
Violated in 0 structures by 0.00 A.
Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.64 A increased from 4.36 A):
1 out of 3 assignments used, quality = 1.00:
QD1 LEU 45 + H ARG 46 OK 100 100 100 100 1.7-4.5 1952=100, 3.1/665=79...(8)
QD1 LEU 89 - H ARG 46 far 0 100 0 - 8.5-9.2
HG LEU 73 - H ARG 46 far 0 65 0 - 9.6-12.5
Violated in 0 structures by 0.00 A.
Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.61 A increased from 4.34 A):
1 out of 3 assignments used, quality = 0.65:
QD2 LEU 45 + H ARG 46 OK 65 65 100 100 2.8-4.6 3.1/665=79, 2.1/1952=78...(10)
QD1 LEU 65 - H ARG 46 far 0 100 0 - 8.7-10.3
QD1 LEU 87 - H ARG 346 far 0 89 0 - 9.0-10.0
Violated in 0 structures by 0.00 A.
Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A):
1 out of 2 assignments used, quality = 0.81:
* HA ARG 46 + H PHE 47 OK 81 81 100 100 3.4-3.5 3.6=100
HA GLN 71 - H PHE 47 far 0 76 0 - 9.2-9.6
Violated in 0 structures by 0.00 A.
Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A):
1 out of 2 assignments used, quality = 0.93:
* HA LEU 45 + H PHE 47 OK 93 97 100 96 4.1-4.3 3.6/397=87, 1958/132=66...(4)
HA ARG 66 - H PHE 47 far 0 68 0 - 8.9-10.0
Violated in 0 structures by 0.00 A.
Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A):
1 out of 2 assignments used, quality = 0.93:
* HB2 PHE 47 + H PHE 47 OK 93 95 100 99 2.3-2.9 4.0=73, 1.8/675=71...(9)
HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.3-6.8
Violated in 0 structures by 0.00 A.
Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A):
1 out of 2 assignments used, quality = 0.88:
* HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.2-2.8 4.0=77, 1.8/674=75...(11)
HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.7-6.4
Violated in 0 structures by 0.00 A.
Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A):
1 out of 3 assignments used, quality = 0.70:
* HA ARG 44 + H PHE 47 OK 70 76 100 93 3.2-3.6 745/132=48, 1846=42...(7)
HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.4-5.7
QB PRO 40 - H PHE 47 far 0 83 0 - 8.5-8.9
Violated in 0 structures by 0.00 A.
Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A):
1 out of 2 assignments used, quality = 0.88:
QB ARG 46 + H PHE 47 OK 88 93 100 94 2.8-3.0 4.0=71, 3.5/397=52...(7)
HB2 LEU 65 - H PHE 47 far 0 99 0 - 9.1-9.6
Violated in 0 structures by 0.00 A.
Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.62 A increased from 4.11 A):
4 out of 5 assignments used, quality = 0.99:
* QB ALA 43 + H PHE 47 OK 90 96 100 94 4.2-4.5 1627/677=59, 1653/397=47...(6)
QG ARG 46 + H PHE 47 OK 68 68 100 100 4.5-4.6 2.1/677=93, 4.7=93...(4)
QG ARG 48 + H PHE 47 OK 62 100 73 86 3.9-6.2 747/132=66, 1987/131=43...(4)
HG LEU 45 + H PHE 47 OK 22 99 38 60 4.3-6.6 758/673=46, 666/397=22
QB ALA 95 - H PHE 347 far 0 98 0 - 8.9-9.2
Violated in 0 structures by 0.00 A.
Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A):
0 out of 1 assignment used, quality = 0.00:
QD2 LEU 87 - H PHE 347 far 0 97 0 - 7.3-8.3
Violated in 20 structures by 3.48 A.
Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 4.13 A increased from 3.89 A):
2 out of 4 assignments used, quality = 0.99:
HA ALA 43 + H LEU 45 OK 96 100 100 96 3.9-4.2 3.6/124=60, 1576/126=57...(5)
* HA ALA 42 + H LEU 45 OK 84 90 100 93 3.8-4.1 1583/685=64, 1581/688=54...(5)
HA LEU 68 - H LEU 45 far 0 73 0 - 6.9-8.4
HA2 GLY 39 - H LEU 45 far 0 85 0 - 8.1-8.6
Violated in 0 structures by 0.00 A.
Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 45 + H LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.32 A increased from 5.01 A):
1 out of 3 assignments used, quality = 0.88:
QD ARG 46 + H LEU 45 OK 88 90 100 97 4.3-5.1 2.9/684=82, 661/126=73...(5)
HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.0-10.2
HA LEU 73 - H LEU 45 far 0 100 0 - 9.9-10.2
Violated in 0 structures by 0.00 A.
Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A):
1 out of 3 assignments used, quality = 1.00:
* HA ARG 44 + H LEU 45 OK 100 100 100 100 3.5-3.5 3.6=100
HB3 TRP 72 - H LEU 45 far 0 65 0 - 5.6-6.2
QB PRO 40 - H LEU 45 far 0 100 0 - 6.5-7.1
Violated in 0 structures by 0.00 A.
Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.59 A increased from 4.08 A):
1 out of 1 assignment used, quality = 0.95:
QB ARG 46 + H LEU 45 OK 95 99 100 96 4.2-4.4 664/126=86, 2.9/682=53...(4)
Violated in 0 structures by 0.00 A.
Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A):
1 out of 5 assignments used, quality = 0.96:
* HB2 LEU 45 + H LEU 45 OK 96 97 100 99 2.1-2.4 3.7=73, 3.0/686=53...(11)
QB ARG 48 - H LEU 45 far 0 89 0 - 4.8-5.6
HB2 ARG 108 - H LEU 45 far 0 100 0 - 8.4-10.8
HB2 LEU 86 - H LEU 45 far 0 100 0 - 9.3-10.3
HG3 PRO 109 - H LEU 45 far 0 89 0 - 9.8-12.1
Violated in 0 structures by 0.00 A.
Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A):
1 out of 4 assignments used, quality = 0.64:
* HG LEU 45 + H LEU 45 OK 64 95 70 97 2.4-4.1 3.0/685=49, 2.1/688=46...(8)
QB ALA 43 - H LEU 45 far 0 85 0 - 4.2-4.5
QG ARG 48 - H LEU 45 far 0 97 0 - 4.7-7.1
QG ARG 46 - H LEU 45 far 0 85 0 - 5.5-5.8
Violated in 6 structures by 0.25 A.
Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.72 A increased from 3.50 A):
1 out of 2 assignments used, quality = 0.71:
* HB3 LEU 45 + H LEU 45 OK 71 71 100 100 3.4-3.6 3.7=100
QB ALA 42 - H LEU 45 far 0 63 0 - 4.7-5.0
Violated in 0 structures by 0.00 A.
Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 4.01 A increased from 3.78 A):
1 out of 2 assignments used, quality = 0.96:
* QD1 LEU 45 + H LEU 45 OK 96 96 100 100 2.2-3.8 2.1/686=87, 1950=85...(11)
QD1 LEU 89 - H LEU 45 far 0 90 0 - 6.6-7.7
Violated in 0 structures by 0.00 A.
Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 4.12 A increased from 3.88 A):
1 out of 3 assignments used, quality = 0.65:
* QD2 LEU 45 + H LEU 45 OK 65 65 100 100 2.0-4.1 2.1/686=90, 2.1/688=74...(9)
QD1 LEU 87 - H LEU 345 far 0 89 0 - 8.7-9.8
QD2 LEU 89 - H LEU 45 far 0 85 0 - 8.9-9.9
Violated in 1 structures by 0.00 A.
Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A):
0 out of 0 assignments used, quality = 0.00:
Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 5.29 A increased from 4.98 A):
1 out of 1 assignment used, quality = 0.95:
HG3 ARG 44 + H LEU 45 OK 95 100 100 95 4.9-5.1 1.8/1850=84, 707/124=68
Violated in 0 structures by 0.00 A.
Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A):
1 out of 1 assignment used, quality = 0.99:
* HA TRP 72 + H ALA 43 OK 99 99 100 100 4.0-4.4 1632/1654=94, ~237=50...(9)
Violated in 0 structures by 0.00 A.
Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.50 A increased from 5.39 A):
1 out of 3 assignments used, quality = 0.87:
* QD ARG 46 + H ALA 43 OK 87 90 100 97 4.5-5.4 ~1584=59, 1580/3.0=56...(6)
HA LEU 73 - H ALA 43 far 0 100 0 - 8.4-8.8
HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.7-11.1
Violated in 0 structures by 0.00 A.
Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 5.18 A increased from 4.60 A):
3 out of 3 assignments used, quality = 1.00:
HA ARG 44 + H ALA 43 OK 100 100 100 100 4.9-5.2 3.0/121=93, ~716=51...(6)
QB PRO 40 + H ALA 43 OK 99 100 100 99 4.8-5.2 2.2/740=92, ~1631=62...(4)
* HB3 TRP 72 + H ALA 43 OK 65 65 100 99 4.8-5.1 3.0/693=70, 2633/1654=55...(7)
Violated in 0 structures by 0.00 A.
Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A):
0 out of 1 assignment used, quality = 0.00:
HG3 GLN 71 - H ALA 43 far 0 57 0 - 6.6-7.9
Violated in 20 structures by 2.13 A.
Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A):
1 out of 4 assignments used, quality = 1.00:
* QB ALA 43 + H ALA 43 OK 100 100 100 100 2.1-2.3 1654=99, 716/121=37...(8)
HG LEU 45 - H ALA 43 far 0 99 0 - 5.0-7.6
QG ARG 74 - H ALA 43 far 0 78 0 - 6.7-7.6
QG ARG 48 - H ALA 43 far 0 97 0 - 7.5-10.1
Violated in 0 structures by 0.00 A.
Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A):
1 out of 1 assignment used, quality = 0.72:
QB ALA 42 + H ALA 43 OK 72 83 100 86 2.5-2.9 3.7=60, 700/4.4=30...(5)
Violated in 0 structures by 0.00 A.
Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A):
2 out of 4 assignments used, quality = 1.00:
* HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.9 3.0=100
HA ALA 42 + H ALA 43 OK 84 90 100 93 3.5-3.6 3.6=75, 2.1/698=66...(5)
HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.0-5.3
HA LEU 68 - H ALA 43 far 0 73 0 - 6.3-7.7
Violated in 0 structures by 0.00 A.
Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A):
1 out of 1 assignment used, quality = 0.84:
* QB ALA 42 + H ALA 42 OK 84 95 100 89 2.0-2.1 3.0=80, 698/4.4=21...(5)
Violated in 0 structures by 0.00 A.
Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 3.84 A increased from 3.62 A):
1 out of 3 assignments used, quality = 0.80:
HB3 GLU 41 + H ALA 42 OK 80 100 100 80 3.4-3.8 4.5=60, 733/4.6=38, ~1585=20
QB ARG 48 - H ALA 42 far 0 89 0 - 9.0-10.1
HG LEU 86 - H ALA 42 far 0 99 0 - 9.0-12.7
Violated in 1 structures by 0.00 A.
Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.46 A increased from 5.14 A):
1 out of 3 assignments used, quality = 0.37:
QB PRO 40 + H ALA 42 OK 37 95 100 39 4.9-5.2 1511/580=24, 695/4.4=20
HA ARG 44 - H ALA 42 far 0 90 0 - 6.8-7.0
HB3 TRP 72 - H ALA 42 far 0 93 0 - 6.9-7.3
Violated in 0 structures by 0.00 A.
Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A):
2 out of 5 assignments used, quality = 0.95:
HB3 TRP 72 + H ARG 44 OK 82 99 100 82 3.2-3.9 2633/722=45, 3.9/647=36...(9)
* HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.8 3.0=100
QB PRO 40 - H ARG 44 far 2 81 3 - 4.4-4.9
QB TYR 52 - H GLU 54 far 0 47 0 - 4.6-5.0
HD3 ARG 78 - H ARG 44 far 0 92 0 - 9.1-11.7
Violated in 0 structures by 0.00 A.
Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.50 A increased from 5.27 A):
1 out of 2 assignments used, quality = 1.00:
* HD2 ARG 44 + H ARG 44 OK 100 100 100 100 5.4-5.9 1.8/706=91, 4.0/710=83...(8)
QD ARG 74 - H ARG 44 far 0 98 0 - 6.5-8.9
Violated in 20 structures by 0.34 A.
Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.02 A increased from 4.72 A):
1 out of 4 assignments used, quality = 0.87:
* HD3 ARG 44 + H ARG 44 OK 87 87 100 100 4.6-5.0 4.0/710=73, 3.0/709=71...(9)
HB2 CYS 69 - H ARG 44 far 0 71 0 - 7.4-8.5
HB3 PHE 50 - H ARG 44 far 0 96 0 - 9.7-11.5
HB3 ASP 37 - H ARG 44 far 0 95 0 - 9.7-11.2
Violated in 2 structures by 0.03 A.
Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 ARG 44 + H ARG 44 OK 100 100 100 100 3.2-4.3 5.0=86, 3.0/710=83...(11)
Violated in 0 structures by 0.00 A.
Peak 708 from n15no.peaks (0.30, 8.43, 123.79 ppm; 3.97 A):
1 out of 4 assignments used, quality = 1.00:
* HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-2.3 4.1=91, 1.8/710=81...(10)
QD1 LEU 73 - H ARG 44 far 0 92 0 - 7.2-8.4
QD2 LEU 62 - H GLU 54 far 0 77 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A):
1 out of 3 assignments used, quality = 0.83:
* HG2 ARG 44 + H ARG 44 OK 83 83 100 100 3.4-4.6 5.0=85, 3.0/710=83...(9)
QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.9-9.3
Violated in 0 structures by 0.00 A.
Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A):
1 out of 2 assignments used, quality = 0.84:
* HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.7-3.4 4.1=75, 1.8/708=67...(8)
Violated in 0 structures by 0.00 A.
Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A):
1 out of 8 assignments used, quality = 1.00:
* HA GLU 54 + H GLU 54 OK 100 100 100 100 2.8-2.8 2.9=100
QA GLY 128 - H GLU 354 far 0 97 0 - 6.3-21.2
HD2 PRO 97 - H GLU 354 far 0 98 0 - 6.6-7.1
HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.8-7.1
HA2 GLY 110 - H ARG 44 far 0 79 0 - 7.4-8.1
HD3 PRO 58 - H GLU 54 far 0 96 0 - 7.8-7.9
HA ARG 48 - H ARG 44 far 0 80 0 - 8.3-8.8
HD2 PRO 126 - H GLU 354 far 0 100 0 - 9.6-18.0
Violated in 0 structures by 0.00 A.
Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.50 A increased from 4.85 A):
3 out of 6 assignments used, quality = 0.84:
HB2 PHE 47 + H ARG 44 OK 66 72 100 91 4.7-5.6 1810/3.0=69, ~1809=59...(4)
HD3 PRO 97 + H GLU 354 OK 35 76 100 46 5.3-5.7 3380/4.3=24, 228/59=18
* QD ARG 46 + H ARG 44 OK 29 81 40 90 5.4-6.2 661/127=46, 1580/3.6=42...(5)
HA LEU 73 - H ARG 44 far 0 53 0 - 7.3-7.6
HD2 ARG 108 - H ARG 44 far 0 75 0 - 8.9-13.5
HB2 PHE 50 - H ARG 44 far 0 82 0 - 9.9-11.2
Violated in 0 structures by 0.00 A.
Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A):
1 out of 4 assignments used, quality = 1.00:
* QB GLU 54 + H GLU 54 OK 100 100 100 100 2.6-2.7 3.4=100
HB3 PRO 97 - H GLU 354 far 0 83 0 - 6.7-7.3
HG LEU 68 - H ARG 44 far 0 51 0 - 6.7-9.2
HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.3-10.0
Violated in 0 structures by 0.00 A.
Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A):
1 out of 3 assignments used, quality = 0.76:
* HB2 ARG 44 + H ARG 44 OK 76 81 100 94 2.7-3.4 4.1=63, 1.8/708=39...(8)
HB3 LEU 68 - H ARG 44 far 0 65 0 - 5.7-7.8
Violated in 0 structures by 0.00 A.
Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A):
1 out of 6 assignments used, quality = 0.80:
QB ALA 43 + H ARG 44 OK 80 82 100 98 2.3-2.6 1655=85, 1654/121=49...(9)
HG LEU 45 - H ARG 44 far 0 79 0 - 4.5-6.8
QG ARG 48 - H ARG 44 far 0 76 0 - 5.5-8.2
QB ALA 95 - H GLU 354 far 0 100 0 - 6.8-7.2
QG ARG 74 - H ARG 44 far 0 60 0 - 6.9-8.0
Violated in 0 structures by 0.00 A.
Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A):
0 out of 1 assignment used, quality = 0.00:
Violated in 20 structures by 5.21 A.
Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A):
1 out of 4 assignments used, quality = 0.95:
* HA GLU 53 + H GLU 54 OK 95 100 100 95 2.2-2.2 3.6=88, 3.0/2097=19...(7)
HA2 GLY 57 - H GLU 54 far 0 65 0 - 6.9-7.0
HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.4-7.7
HA THR 56 - H GLU 54 far 0 87 0 - 7.4-7.4
Violated in 0 structures by 0.00 A.
Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A):
1 out of 8 assignments used, quality = 0.82:
* HA GLU 54 + H GLU 54 OK 82 82 100 100 2.8-2.8 2.9=100
QA GLY 128 - H GLU 354 far 0 81 0 - 6.3-21.2
HD2 PRO 97 - H GLU 354 far 0 69 0 - 6.6-7.1
HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.8-7.1
HA2 GLY 110 - H ARG 44 far 0 92 0 - 7.4-8.1
HD3 PRO 58 - H GLU 54 far 0 63 0 - 7.8-7.9
HA ARG 48 - H ARG 44 far 0 100 0 - 8.3-8.8
HD2 PRO 126 - H GLU 354 far 0 75 0 - 9.6-18.0
Violated in 0 structures by 0.00 A.
Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A):
2 out of 5 assignments used, quality = 0.96:
* HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.6 3.6=100
HA ALA 42 + H ARG 44 OK 30 100 33 91 4.5-5.0 3.6/123=63, 3.0/579=49...(5)
HA LEU 68 - H ARG 44 far 0 99 0 - 6.0-7.3
HA LEU 96 - H GLU 354 far 0 80 0 - 6.4-6.7
HA2 GLY 39 - H ARG 44 far 0 100 0 - 6.8-7.2
Violated in 0 structures by 0.00 A.
Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A):
1 out of 2 assignments used, quality = 0.68:
* HA GLU 53 + H GLU 54 OK 68 69 100 99 2.2-2.2 3.6=97, 2182/2.9=22...(7)
HA THR 56 - H GLU 54 far 0 81 0 - 7.4-7.4
Violated in 0 structures by 0.00 A.
Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A):
1 out of 6 assignments used, quality = 1.00:
* QB ALA 43 + H ARG 44 OK 100 100 100 100 2.3-2.6 1655=97, 1654/123=55...(9)
HG LEU 45 - H ARG 44 far 0 99 0 - 4.5-6.8
QG ARG 48 - H ARG 44 far 0 97 0 - 5.5-8.2
QB ALA 95 - H GLU 354 far 0 81 0 - 6.8-7.2
QG ARG 74 - H ARG 44 far 0 81 0 - 6.9-8.0
Violated in 0 structures by 0.00 A.
Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A):
1 out of 3 assignments used, quality = 1.00:
* HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.8 3.0=100
HA2 GLY 110 - H GLU 41 far 0 70 0 - 5.2-6.9
HD2 PRO 97 - H VAL 104 far 0 90 0 - 6.8-7.1
Violated in 0 structures by 0.00 A.
Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.45 A):
1 out of 1 assignment used, quality = 0.96:
* QD1 LEU 96 + H VAL 104 OK 96 96 100 100 3.9-4.3 3591/3582=79...(11)
Violated in 0 structures by 0.00 A.
Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A):
3 out of 8 assignments used, quality = 0.98:
* QQG VAL 104 + H VAL 104 OK 93 97 100 96 1.6-1.8 3.3=60, 1.9/728=60...(10)
QG2 ILE 100 + H VAL 104 OK 52 87 90 66 3.2-3.4 1676=21, 1609/725=19...(8)
QD1 LEU 122 + H VAL 104 OK 35 95 75 50 2.7-3.8 3994/486=15...(7)
QD2 LEU 122 - H VAL 104 far 0 93 0 - 3.4-5.4
QD1 ILE 100 - H VAL 104 far 0 100 0 - 5.0-6.5
QD2 LEU 86 - H GLU 41 far 0 82 0 - 6.1-7.5
QG2 VAL 77 - H GLU 41 far 0 84 0 - 8.9-9.8
QG1 VAL 77 - H GLU 41 far 0 62 0 - 9.8-11.8
Violated in 0 structures by 0.00 A.
Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 4.25 A increased from 3.77 A):
1 out of 3 assignments used, quality = 0.46:
QB ALA 42 + H GLU 41 OK 46 85 100 55 4.0-4.1 700/4.6=55
HB3 LEU 118 - H VAL 104 far 4 83 5 - 4.4-5.3
QB ALA 102 - H VAL 104 far 0 100 0 - 4.9-5.0
Violated in 0 structures by 0.00 A.
Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A):
1 out of 5 assignments used, quality = 0.90:
* HB VAL 104 + H VAL 104 OK 90 100 100 90 2.7-3.0 1.9/3582=53, 3576=50...(8)
HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.6-5.8
HB2 PRO 109 - H VAL 104 far 0 71 0 - 7.6-7.8
QB ARG 123 - H VAL 104 far 0 99 0 - 7.7-10.2
HB3 PRO 98 - H VAL 104 far 0 76 0 - 9.9-10.1
Violated in 4 structures by 0.01 A.
Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A):
1 out of 5 assignments used, quality = 0.81:
* QD ARG 103 + H VAL 104 OK 81 81 100 100 2.8-4.7 3561=89, 3552/3.6=71...(8)
QD ARG 124 - H VAL 104 far 0 75 0 - 7.0-14.3
QD ARG 46 - H GLU 41 far 0 85 0 - 7.7-8.8
HA LEU 73 - H GLU 41 far 0 100 0 - 8.1-8.8
HD3 PRO 97 - H VAL 104 far 0 85 0 - 8.6-8.9
Violated in 1 structures by 0.00 A.
Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A):
1 out of 4 assignments used, quality = 0.92:
QB PRO 40 + H GLU 41 OK 92 92 100 100 3.1-3.4 4.0=100
HB3 TRP 72 - H GLU 41 far 0 96 0 - 6.9-7.1
HA ARG 44 - H GLU 41 far 0 87 0 - 7.0-7.4
HD3 ARG 78 - H GLU 41 far 0 81 0 - 8.4-10.2
Violated in 0 structures by 0.00 A.
Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.76 A increased from 3.17 A):
1 out of 7 assignments used, quality = 0.96:
* HB3 GLU 41 + H GLU 41 OK 96 96 100 100 3.5-3.6 1.8/736=91, 3.9=88...(5)
HG2 ARG 103 - H VAL 104 far 1 54 3 - 3.9-4.9
HB ILE 100 - H VAL 104 far 0 83 0 - 5.3-5.7
HG LEU 86 - H GLU 41 far 0 100 0 - 7.1-10.8
HG2 ARG 123 - H VAL 104 far 0 75 0 - 8.3-11.0
HB3 ARG 74 - H GLU 41 far 0 97 0 - 9.3-11.0
QB ARG 48 - H GLU 41 far 0 71 0 - 9.3-10.8
Violated in 0 structures by 0.00 A.
Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.55 A increased from 3.34 A):
1 out of 3 assignments used, quality = 0.97:
* HG2 GLU 41 + H GLU 41 OK 97 100 100 97 1.9-3.5 1.8/735=73, 26/736=68...(4)
QB GLN 107 - H VAL 104 far 0 62 0 - 4.7-5.2
QG GLU 99 - H VAL 104 far 0 68 0 - 6.2-6.9
Violated in 0 structures by 0.00 A.
Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A):
1 out of 1 assignment used, quality = 0.97:
* HG3 GLU 41 + H GLU 41 OK 97 100 100 97 1.9-3.5 1.8/734=72, 3.0/736=64...(4)
Violated in 0 structures by 0.00 A.
Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A):
1 out of 8 assignments used, quality = 0.89:
* HB2 GLU 41 + H GLU 41 OK 89 100 100 89 2.6-2.9 1.8/733=47, 3.9=45...(4)
HG3 GLN 101 - H VAL 104 far 0 85 0 - 5.4-6.3
HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.8-5.9
QG PRO 38 - H GLU 41 far 0 98 0 - 6.3-6.6
HB3 PRO 38 - H GLU 41 far 0 71 0 - 6.5-6.9
QB GLU 99 - H VAL 104 far 0 81 0 - 7.2-7.7
HB3 PRO 58 - H VAL 404 far 0 64 0 - 9.2-9.7
HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.8-10.0
Violated in 0 structures by 0.00 A.
Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 4.12 A increased from 3.88 A):
1 out of 3 assignments used, quality = 0.69:
* HA ILE 100 + H VAL 104 OK 69 79 100 87 3.8-4.0 3.2/1676=52, 3455/4.7=41...(6)
HA ALA 43 - H GLU 41 far 0 68 0 - 6.8-7.1
HB3 SER 111 - H GLU 41 far 0 63 0 - 7.9-9.5
Violated in 1 structures by 0.00 A.
Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A):
1 out of 3 assignments used, quality = 0.90:
* HA GLN 101 + H VAL 104 OK 90 90 100 99 3.6-3.7 3526=69, 244/486=54...(10)
HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.1-7.5
HD3 PRO 109 - H GLU 41 far 0 60 0 - 9.8-12.4
Violated in 0 structures by 0.00 A.
Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A):
1 out of 5 assignments used, quality = 1.00:
* HA ARG 103 + H VAL 104 OK 100 100 100 100 3.6-3.6 3.6=100
HA LEU 118 - H VAL 104 far 0 93 0 - 7.0-7.8
HA GLU 99 - H VAL 104 far 0 65 0 - 7.0-7.3
HA PRO 98 - H VAL 104 far 0 89 0 - 8.1-8.2
HA LEU 86 - H GLU 41 far 0 77 0 - 9.1-10.1
Violated in 0 structures by 0.00 A.
Peak 740 from n15no.peaks (4.71, 7.86, 120.30 ppm; 4.28 A):
1 out of 1 assignment used, quality = 0.73:
* HA PRO 40 + H ALA 43 OK 73 89 100 82 3.4-3.8 1631/1654=77, 2.2/695=20
Violated in 0 structures by 0.00 A.
Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A):
1 out of 4 assignments used, quality = 0.87:
* HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 3.0=100
HA ARG 66 - H ARG 48 far 0 90 0 - 9.2-10.3
HA2 GLY 110 - H ARG 48 far 0 100 0 - 9.6-11.5
HA3 GLY 94 - H ARG 348 far 0 63 0 - 9.8-10.4
Violated in 0 structures by 0.00 A.
Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.03 A):
1 out of 4 assignments used, quality = 0.99:
HB2 PHE 47 + H ARG 48 OK 99 100 100 99 2.4-4.1 1.8/743=68, 4.6=68...(6)
HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.1-5.9
QD ARG 46 - H ARG 48 far 0 78 0 - 6.2-6.9
HD2 ARG 108 - H ARG 48 far 0 100 0 - 9.3-14.1
Violated in 1 structures by 0.00 A.
Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A):
1 out of 1 assignment used, quality = 0.98:
HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.6-4.0 1.8/742=84, 4.6=84...(6)
Violated in 0 structures by 0.00 A.
Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.50 A increased from 4.23 A):
1 out of 1 assignment used, quality = 0.99:
* QD ARG 48 + H ARG 48 OK 99 100 100 100 2.6-4.4 2.1/747=88, 1173/3.0=76...(5)
Violated in 0 structures by 0.00 A.
Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A):
1 out of 3 assignments used, quality = 0.75:
* HA ARG 44 + H ARG 48 OK 75 87 100 87 3.6-4.1 676/132=59, 1810/742=46
HB3 TRP 72 - H ARG 48 far 0 96 0 - 6.4-6.9
QB PRO 40 - H ARG 48 far 0 92 0 - 9.2-9.8
Violated in 0 structures by 0.00 A.
Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A):
1 out of 3 assignments used, quality = 0.96:
* QB ARG 48 + H ARG 48 OK 96 96 100 100 2.1-2.6 3.4=100
HG LEU 87 - H ARG 348 far 0 93 0 - 8.0-10.9
HB3 GLU 41 - H ARG 48 far 0 100 0 - 8.9-10.0
Violated in 0 structures by 0.00 A.
Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 3.81 A increased from 3.58 A):
1 out of 5 assignments used, quality = 0.97:
* QG ARG 48 + H ARG 48 OK 97 99 100 98 2.0-4.0 4.4=67, 2.1/744=53...(9)
HG LEU 45 - H ARG 48 far 0 98 0 - 5.5-6.9
QG ARG 46 - H ARG 48 far 0 76 0 - 5.8-6.2
QB ALA 43 - H ARG 48 far 0 92 0 - 6.0-6.3
QB ALA 95 - H ARG 348 far 0 96 0 - 7.8-8.1
Violated in 2 structures by 0.01 A.
Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 5.19 A increased from 4.88 A):
1 out of 4 assignments used, quality = 1.00:
* QD2 LEU 45 + H ARG 48 OK 100 100 100 100 4.6-5.1 1954=100, 4.0/1958=67
QD1 LEU 87 - H ARG 348 far 0 98 0 - 6.6-7.9
QD1 LEU 65 - H ARG 48 far 0 76 0 - 7.0-8.0
QD2 LEU 89 - H ARG 48 far 0 99 0 - 9.3-10.3
Violated in 0 structures by 0.00 A.
Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A):
1 out of 3 assignments used, quality = 0.63:
HA LEU 73 + H LEU 73 OK 63 63 100 100 2.9-2.9 3.0=100
HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.5-7.3
QD ARG 46 - H LEU 73 far 0 98 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A):
1 out of 4 assignments used, quality = 0.98:
HB3 TRP 72 + H LEU 73 OK 98 100 100 98 3.0-3.2 2641=68, 1.8/2646=57...(7)
QB PRO 40 - H LEU 73 far 0 63 0 - 4.6-5.6
HD3 ARG 78 - H LEU 73 far 0 99 0 - 5.4-8.4
HB2 ASP 37 - H LEU 73 far 0 63 0 - 8.9-9.9
Violated in 0 structures by 0.00 A.
Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 5.15 A increased from 4.58 A):
1 out of 7 assignments used, quality = 0.84:
QB GLN 71 + H LEU 73 OK 84 100 100 84 4.8-5.0 2341/315=84
HG3 MET 83 - H LEU 73 far 2 95 3 - 5.6-7.5
HG3 PRO 40 - H LEU 73 far 0 68 0 - 7.1-8.4
HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.5-8.5
QB GLU 67 - H LEU 73 far 0 92 0 - 8.0-8.6
HG3 MET 83 - H LEU 373 far 0 95 0 - 9.7-10.9
QB GLU 85 - H LEU 73 far 0 93 0 - 9.9-10.7
Violated in 0 structures by 0.00 A.
Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A):
2 out of 3 assignments used, quality = 1.00:
* HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-2.6 4.0=73, 1.8/753=71...(18)
?HB3 LEU 73 + H LEU 73 OK 84 92 100 92 3.3-3.6 1907=37, 235/3.0=32...(9)
HG3 GLN 91 - H LEU 373 far 0 73 0 - 9.8-10.6
Violated in 0 structures by 0.00 A.
Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A):
1 out of 3 assignments used, quality = 1.00:
*?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 3.3-3.6 1906=78, 2649/3.0=73...(10)
QD2 LEU 68 - H LEU 73 far 0 100 0 - 7.0-7.7
HG LEU 65 - H LEU 73 far 0 99 0 - 9.9-12.1
Violated in 0 structures by 0.00 A.
Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A):
2 out of 4 assignments used, quality = 0.97:
* HG LEU 73 + H LEU 73 OK 90 100 90 100 2.2-4.3 2.1/1928=54, 1936=54...(19)
?HB3 LEU 73 + H LEU 73 OK 73 98 100 74 3.3-3.6 236/3.0=29, 1931/1789=27...(7)
QD1 LEU 89 - H LEU 73 far 0 76 0 - 8.8-9.9
QD1 LEU 45 - H LEU 73 far 0 65 0 - 8.9-10.9
Violated in 0 structures by 0.00 A.
Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A):
1 out of 4 assignments used, quality = 0.98:
* QD1 LEU 73 + H LEU 73 OK 98 98 100 100 3.1-4.2 1928=93, 2.1/1789=66...(16)
?HB3 LEU 73 - H LEU 73 poor 15 38 100 37 3.3-3.6 237/3.0=11, 1777/1789=10...(6)
HB3 ARG 44 - H LEU 73 far 0 76 0 - 5.9-7.5
QD1 LEU 73 - H LEU 373 far 0 98 0 - 8.1-9.6
Violated in 1 structures by 0.02 A.
Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 4.78 A increased from 4.50 A):
1 out of 1 assignment used, quality = 0.97:
HA PHE 50 + H CYS 49 OK 97 100 100 97 4.5-4.8 3.0/141=90, 3.0/2026=52
Violated in 2 structures by 0.00 A.
Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A):
1 out of 2 assignments used, quality = 0.66:
* HA ARG 46 + H CYS 49 OK 66 83 100 80 3.3-3.6 2003/761=43, 771/141=41
HA PHE 92 - H CYS 349 far 0 99 0 - 8.8-9.6
Violated in 0 structures by 0.00 A.
Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A):
1 out of 1 assignment used, quality = 0.76:
* HA ARG 48 + H CYS 49 OK 76 76 100 100 3.3-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.58 A increased from 4.31 A):
1 out of 1 assignment used, quality = 0.70:
* HA LEU 45 + H CYS 49 OK 70 98 100 71 3.8-4.5 1958/138=60, 748/4.6=17
Violated in 0 structures by 0.00 A.
Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A):
1 out of 1 assignment used, quality = 0.97:
* HB2 CYS 49 + H CYS 49 OK 97 100 100 97 2.6-3.5 1.8/761=79, 4.1=71...(4)
Violated in 0 structures by 0.00 A.
Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A):
1 out of 2 assignments used, quality = 0.93:
* HB3 CYS 49 + H CYS 49 OK 93 100 100 93 2.2-2.8 1.8/760=65, 4.1=58...(4)
HB3 HIS 51 - H CYS 49 far 0 95 0 - 8.3-8.7
Violated in 0 structures by 0.00 A.
Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A):
1 out of 2 assignments used, quality = 0.71:
QB ARG 48 + H CYS 49 OK 71 71 100 100 2.8-3.4 3.8=100
HG LEU 87 - H CYS 349 far 0 100 0 - 9.8-12.6
Violated in 0 structures by 0.00 A.
Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.57 A increased from 4.06 A):
1 out of 5 assignments used, quality = 0.99:
QG ARG 48 + H CYS 49 OK 99 99 100 100 4.1-4.7 4.6=99, 747/138=71...(4)
QG ARG 46 - H CYS 49 far 8 76 10 - 5.1-5.4
HG LEU 45 - H CYS 49 far 0 98 0 - 5.6-7.3
QB ALA 95 - H CYS 349 far 0 96 0 - 6.7-7.1
QB ALA 43 - H CYS 49 far 0 92 0 - 7.3-7.5
Violated in 3 structures by 0.02 A.
Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A):
0 out of 4 assignments used, quality = 0.00:
HB2 LEU 65 - H LEU 393 far 0 85 0 - 7.2-7.6
HB VAL 104 - H LEU 93 far 0 100 0 - 7.7-8.3
HB2 PRO 109 - H LEU 93 far 0 71 0 - 8.4-8.7
HB3 GLN 101 - H LEU 93 far 0 92 0 - 9.0-9.2
Violated in 20 structures by 3.29 A.
Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A):
1 out of 3 assignments used, quality = 0.99:
* HB3 LEU 93 + H LEU 93 OK 99 100 100 100 3.1-3.5 3282=84, 3.2/3294=47...(13)
HB3 LEU 65 - H LEU 393 far 0 92 0 - 6.7-7.7
HG LEU 62 - H LEU 393 far 0 60 0 - 7.3-7.9
Violated in 0 structures by 0.00 A.
Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 4.05 A increased from 3.60 A):
1 out of 6 assignments used, quality = 0.96:
* QD1 LEU 93 + H LEU 93 OK 96 96 100 100 3.8-4.0 3300=87, 2.1/3294=72...(13)
QG1 VAL 88 - H LEU 93 far 0 90 0 - 4.8-5.2
QG2 ILE 100 - H LEU 93 far 0 76 0 - 7.1-7.5
QD1 LEU 118 - H LEU 93 far 0 98 0 - 7.2-7.8
HB3 LEU 96 - H LEU 93 far 0 100 0 - 7.2-7.7
QD2 LEU 118 - H LEU 93 far 0 99 0 - 8.7-9.4
Violated in 0 structures by 0.00 A.
Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 4.14 A increased from 3.49 A):
2 out of 2 assignments used, quality = 0.88:
* QD2 LEU 93 + H LEU 93 OK 85 85 100 100 2.8-4.1 3294=85, 2.1/766=74...(14)
QD1 LEU 65 + H LEU 393 OK 21 71 30 98 4.1-5.2 2394/3.6=46...(10)
Violated in 0 structures by 0.00 A.
Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A):
1 out of 1 assignment used, quality = 0.85:
* QD1 LEU 96 + H LEU 93 OK 85 85 100 100 4.2-4.5 3332/3.0=71, 3357=61...(13)
Violated in 0 structures by 0.00 A.
Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A):
1 out of 2 assignments used, quality = 1.00:
* HA PHE 50 + H PHE 50 OK 100 100 100 100 2.8-2.9 3.0=100
HA GLN 64 - H PHE 50 far 0 73 0 - 9.4-10.4
Violated in 0 structures by 0.00 A.
Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A):
1 out of 1 assignment used, quality = 0.83:
* HA ARG 48 + H PHE 50 OK 83 90 100 92 3.4-3.7 3.6/141=76, 1997=57, 3.4/777=24
Violated in 0 structures by 0.00 A.
Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 5.11 A increased from 4.81 A):
1 out of 2 assignments used, quality = 0.79:
* HA ARG 46 + H PHE 50 OK 79 83 100 96 4.6-5.1 757/141=80, 2003/4.5=54
HA PHE 92 - H PHE 350 far 0 99 0 - 6.9-7.4
Violated in 1 structures by 0.00 A.
Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A):
1 out of 3 assignments used, quality = 0.97:
* HB2 PHE 50 + H PHE 50 OK 97 100 100 97 2.3-2.6 1.8/775=68, 2021=67...(7)
HB2 PHE 47 - H PHE 50 far 0 97 0 - 5.5-6.1
QD ARG 46 - H PHE 50 far 0 98 0 - 7.6-7.8
Violated in 0 structures by 0.00 A.
Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A):
1 out of 3 assignments used, quality = 0.99:
HB2 CYS 49 + H PHE 50 OK 99 100 100 99 3.5-4.1 4.5=89, 1.8/774=77...(5)
HB3 PHE 92 - H PHE 350 far 0 65 0 - 8.4-8.9
HB2 PHE 92 - H PHE 350 far 0 73 0 - 9.3-9.8
Violated in 0 structures by 0.00 A.
Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A):
1 out of 3 assignments used, quality = 0.75:
HB3 CYS 49 + H PHE 50 OK 75 76 100 99 3.6-4.3 4.5=90, 1.8/773=78...(4)
QD ARG 48 - H PHE 50 far 4 85 5 - 4.7-6.7
HB3 HIS 51 - H PHE 50 far 0 93 0 - 6.6-6.9
Violated in 0 structures by 0.00 A.
Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A):
1 out of 3 assignments used, quality = 0.96:
* HB3 PHE 50 + H PHE 50 OK 96 99 100 97 2.4-2.8 1.8/772=72, 2017=69...(6)
HB2 CYS 69 - H PHE 50 far 0 83 0 - 8.7-10.2
HD3 ARG 44 - H PHE 50 far 0 95 0 - 9.8-11.5
Violated in 0 structures by 0.00 A.
Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A):
0 out of 3 assignments used, quality = 0.00:
HG2 GLN 91 - H PHE 350 lone 1 100 100 1 4.0-4.5
HG LEU 87 - H PHE 350 far 0 65 0 - 9.6-12.6
QB ARG 66 - H PHE 50 far 0 71 0 - 10.0-11.0
Violated in 0 structures by 0.00 A.
Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.21 A increased from 4.39 A):
2 out of 4 assignments used, quality = 1.00:
QB ALA 95 + H PHE 350 OK 99 100 100 100 4.9-5.2 278/4.5=80, 1714/2021=66...(6)
QG ARG 48 + H PHE 50 OK 94 100 100 94 5.1-5.6 4.6/141=75, 3.4/770=74
HG LEU 45 - H PHE 50 far 0 100 0 - 7.6-9.5
QB ALA 43 - H PHE 50 far 0 99 0 - 8.3-8.7
Violated in 0 structures by 0.00 A.
Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 5.00 A increased from 4.71 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 68 + H PHE 50 OK 100 100 100 100 4.1-4.8 2509=83, 279/4.5=73...(6)
Violated in 0 structures by 0.00 A.
Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A):
1 out of 2 assignments used, quality = 0.99:
* QD2 LEU 65 + H PHE 50 OK 99 100 100 99 3.7-4.1 2359/772=64, 2370/775=64...(6)
HG2 ARG 44 - H PHE 50 far 0 100 0 - 7.9-9.4
Violated in 0 structures by 0.00 A.
Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A):
1 out of 4 assignments used, quality = 1.00:
HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.9-4.2 4.4=96, 3.0/796=86...(6)
QD ARG 46 - H HIS 51 far 0 100 0 - 9.4-10.5
HB2 PHE 47 - H HIS 51 far 0 89 0 - 9.5-10.0
HD3 PRO 97 - H HIS 351 far 0 83 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A):
1 out of 1 assignment used, quality = 0.98:
* HB2 HIS 51 + H HIS 51 OK 98 99 100 98 2.7-3.3 3.9=80, 1.8/784=69...(5)
Violated in 0 structures by 0.00 A.
Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.81 A increased from 3.58 A):
1 out of 2 assignments used, quality = 0.94:
* HB3 HIS 51 + H HIS 51 OK 94 95 100 99 3.6-3.8 3.9=90, 1.8/782=78...(6)
HB3 CYS 49 - H HIS 51 far 0 100 0 - 6.7-7.5
Violated in 0 structures by 0.00 A.
Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A):
1 out of 1 assignment used, quality = 0.99:
HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.8-4.2 4.4=100
Violated in 0 structures by 0.00 A.
Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A):
0 out of 2 assignments used, quality = 0.00:
HB2 GLN 64 - H HIS 51 far 0 97 0 - 6.5-7.1
QG GLU 54 - H HIS 51 far 0 98 0 - 9.1-9.7
Violated in 20 structures by 1.55 A.
Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A):
1 out of 2 assignments used, quality = 1.00:
QB ALA 95 + H HIS 351 OK 100 100 100 100 3.8-4.2 1718/3.0=90, 1722/75=80...(11)
QG ARG 48 - H HIS 51 far 0 99 0 - 8.7-9.7
Violated in 0 structures by 0.00 A.
Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A):
1 out of 2 assignments used, quality = 1.00:
* HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.8 2.9=100
HD2 PRO 58 - H TYR 52 far 0 100 0 - 9.6-9.9
Violated in 0 structures by 0.00 A.
Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A):
0 out of 6 assignments used, quality = 0.00:
HD2 PRO 97 - H TYR 352 far 0 100 0 - 6.3-6.8
QA GLY 128 - H TYR 352 far 0 78 0 - 6.9-25.6
HA3 GLY 94 - H TYR 352 far 0 63 0 - 7.2-7.4
HA GLU 54 - H TYR 52 far 0 92 0 - 8.1-8.3
HD3 PRO 98 - H TYR 352 far 0 85 0 - 8.5-8.9
HA ARG 48 - H TYR 52 far 0 87 0 - 9.1-9.6
Violated in 20 structures by 0.73 A.
Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A):
1 out of 1 assignment used, quality = 0.94:
HB2 HIS 51 + H TYR 52 OK 94 96 100 98 3.3-3.7 3.0/151=70, 2058=69...(5)
Violated in 0 structures by 0.00 A.
Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A):
1 out of 1 assignment used, quality = 0.96:
* QB TYR 52 + H TYR 52 OK 96 100 100 96 2.2-2.3 3.4=89, 2.3/149=37...(4)
Violated in 0 structures by 0.00 A.
Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A):
1 out of 2 assignments used, quality = 1.00:
QB ALA 95 + H TYR 352 OK 100 100 100 100 1.9-2.1 1727=100, 8166/3.0=52...(11)
QG ARG 48 - H TYR 52 far 0 99 0 - 9.5-11.2
Violated in 0 structures by 0.00 A.
Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A):
1 out of 2 assignments used, quality = 0.64:
HG LEU 96 + H TYR 352 OK 64 97 70 95 5.4-6.8 ~8179=53, ~1749=52...(5)
HG2 GLN 91 - H TYR 352 far 0 71 0 - 8.1-8.9
Violated in 20 structures by 0.62 A.
Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A):
0 out of 2 assignments used, quality = 0.00:
HB3 PRO 97 - H TYR 352 far 0 93 0 - 6.9-7.4
QB GLU 54 - H TYR 52 far 0 100 0 - 8.2-8.5
Violated in 20 structures by 1.47 A.
Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A):
0 out of 0 assignments used, quality = 0.00:
Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A):
1 out of 2 assignments used, quality = 0.93:
HA PHE 50 + H HIS 51 OK 93 100 100 93 2.2-2.2 2029=71, 81/75=31...(8)
HA GLN 64 - H HIS 51 far 0 73 0 - 9.3-10.0
Violated in 0 structures by 0.00 A.
Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A):
1 out of 1 assignment used, quality = 0.99:
* QE PHE 50 + H GLU 53 OK 99 100 100 99 3.5-4.3 72/3.5=84, 60/61=77...(5)
Violated in 0 structures by 0.00 A.
Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLU 53 + H GLU 53 OK 100 100 100 100 2.9-2.9 2.9=100
HA2 GLY 57 - H GLU 53 far 0 76 0 - 6.5-6.9
HA THR 56 - H GLU 53 far 0 78 0 - 7.4-7.7
HA GLU 60 - H GLU 53 far 0 99 0 - 8.4-8.6
Violated in 0 structures by 0.00 A.
Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A):
1 out of 2 assignments used, quality = 1.00:
* HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.2 2073=100, 41/61=48...(5)
HD2 PRO 58 - H GLU 53 far 0 96 0 - 6.3-6.8
Violated in 0 structures by 0.00 A.
Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A):
1 out of 2 assignments used, quality = 0.99:
QB TYR 52 + H GLU 53 OK 99 99 100 100 3.6-3.8 4.0=100
HB2 ASP 120 - H GLU 353 far 0 96 0 - 9.4-10.1
Violated in 0 structures by 0.00 A.
Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A):
1 out of 2 assignments used, quality = 1.00:
* QG GLU 53 + H GLU 53 OK 100 100 100 100 1.9-2.2 2093=100, 2.5/2095=73...(11)
HB3 GLN 64 - H GLU 53 far 0 90 0 - 9.1-9.8
Violated in 0 structures by 0.00 A.
Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.7-3.8 4.1=96, 1.8/2095=85...(7)
QB ARG 123 - H GLU 353 far 0 100 0 - 7.5-9.4
HB2 LEU 65 - H GLU 53 far 0 68 0 - 8.2-9.4
Violated in 0 structures by 0.00 A.
Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A):
1 out of 3 assignments used, quality = 0.97:
* HB3 GLU 53 + H GLU 53 OK 97 97 100 100 3.2-3.5 2095=97, 2.5/2093=73...(6)
HG2 ARG 123 - H GLU 353 far 0 81 0 - 8.0-9.8
HB ILE 100 - H GLU 353 far 0 93 0 - 8.8-9.6
Violated in 0 structures by 0.00 A.
Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A):
1 out of 2 assignments used, quality = 0.62:
* HB2 ASP 120 + H ASP 120 OK 62 68 100 91 2.2-2.4 1.8/1494=65, 1496=52...(5)
QB TYR 52 - H ASP 420 far 0 99 0 - 8.8-9.1
Violated in 0 structures by 0.00 A.
Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A):
1 out of 5 assignments used, quality = 0.63:
HG2 PRO 58 + H ASP 420 OK 63 96 100 66 2.4-2.8 1489/1496=30...(6)
HB VAL 119 - H ASP 120 far 12 100 13 - 2.6-4.0
QG GLU 54 - H ASP 420 far 0 98 0 - 7.1-7.9
QB GLN 107 - H ASP 120 far 0 68 0 - 7.6-8.2
HG2 PRO 97 - H ASP 120 far 0 97 0 - 9.5-9.8
Violated in 0 structures by 0.00 A.
Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A):
1 out of 1 assignment used, quality = 1.00:
QG2 VAL 119 + H ASP 120 OK 100 100 100 100 2.0-3.1 3981=82, 2.1/807=64...(11)
Violated in 0 structures by 0.00 A.
Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A):
1 out of 1 assignment used, quality = 1.00:
QG1 VAL 119 + H ASP 120 OK 100 100 100 100 2.1-4.0 3970=93, 2.1/806=75...(10)
Violated in 3 structures by 0.01 A.
Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A):
1 out of 3 assignments used, quality = 0.97:
QB GLU 54 + H ALA 55 OK 97 100 100 97 3.0-3.1 4.0=84, 2.1/809=60...(5)
HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.5-8.9
HB3 PRO 97 - H ALA 355 far 0 81 0 - 9.2-9.8
Violated in 0 structures by 0.00 A.
Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 4.10 A increased from 3.65 A):
1 out of 4 assignments used, quality = 0.91:
QG GLU 54 + H ALA 55 OK 91 92 100 99 3.9-4.0 2.1/808=80, 101/3.6=61...(8)
QG GLU 125 - H ALA 355 far 0 71 0 - 7.4-16.1
HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.7-9.8
HB VAL 119 - H ALA 355 far 0 98 0 - 9.7-10.9
Violated in 0 structures by 0.00 A.
Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A):
1 out of 3 assignments used, quality = 0.71:
* HB3 GLU 53 + H ALA 55 OK 71 73 100 97 4.2-4.3 ~1709=56, ~2077=43...(6)
HG2 ARG 123 - H ALA 355 far 0 99 0 - 7.1-9.0
HB3 ARG 124 - H ALA 355 far 0 90 0 - 9.3-14.1
Violated in 0 structures by 0.00 A.
Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A):
1 out of 1 assignment used, quality = 1.00:
* QB ALA 55 + H ALA 55 OK 100 100 100 100 2.2-2.2 3.0=100
Violated in 0 structures by 0.00 A.
Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.48 A):
1 out of 1 assignment used, quality = 0.80:
QG2 THR 56 + H ALA 55 OK 80 83 100 97 3.9-4.0 4.1/153=59, 2114/3.0=53...(7)
Violated in 0 structures by 0.00 A.
Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A):
1 out of 3 assignments used, quality = 1.00:
* HA GLU 54 + H THR 56 OK 100 100 100 100 3.8-3.9 2186=96, 3.6/153=75...(8)
HD3 PRO 58 - H THR 56 far 0 81 0 - 6.7-6.7
QA GLY 128 - H THR 356 far 0 100 0 - 7.2-21.6
Violated in 0 structures by 0.00 A.
Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A):
1 out of 1 assignment used, quality = 1.00:
* QG GLU 53 + H THR 56 OK 100 100 100 100 3.1-3.2 2091=94, 2.5/815=64...(9)
Violated in 0 structures by 0.00 A.
Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A):
1 out of 3 assignments used, quality = 0.94:
* HB2 GLU 53 + H THR 56 OK 94 95 100 99 3.3-3.4 2.5/814=71, 2096=67...(8)
HB3 GLU 60 - H THR 56 far 0 87 0 - 4.9-6.1
QB ARG 123 - H THR 356 far 0 95 0 - 7.5-8.7
Violated in 0 structures by 0.00 A.
Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 5.13 A increased from 4.83 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 GLU 53 + H THR 56 OK 100 100 100 100 4.9-5.0 1.8/815=95, 2.5/814=89...(6)
HB3 ARG 124 - H THR 356 far 0 97 0 - 9.3-15.8
Violated in 0 structures by 0.00 A.
Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A):
1 out of 1 assignment used, quality = 0.99:
* QB ALA 55 + H THR 56 OK 99 99 100 100 2.6-2.7 1707=99, 3.0/153=48...(9)
Violated in 0 structures by 0.00 A.
Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A):
1 out of 1 assignment used, quality = 0.99:
* QG2 THR 56 + H THR 56 OK 99 99 100 100 1.8-1.9 4.1=79, 2.1/2119=60...(11)
Violated in 0 structures by 0.00 A.
Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.61 A increased from 3.04 A):
2 out of 3 assignments used, quality = 0.96:
HB THR 56 + H GLY 57 OK 88 97 93 97 4.1-4.2 110/3.6=61, 2.1/827=60...(9)
HA THR 56 + H GLY 57 OK 65 65 100 100 3.4-3.5 3.6=100
HA ALA 55 - H GLY 57 far 0 100 0 - 4.6-4.7
Violated in 0 structures by 0.00 A.
Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A):
1 out of 3 assignments used, quality = 0.97:
* HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.9-3.0 2.9=100
HA GLU 53 - H GLY 57 far 0 93 0 - 5.3-5.4
HA GLU 60 - H GLY 57 far 0 100 0 - 7.0-7.2
Violated in 0 structures by 0.00 A.
Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A):
1 out of 4 assignments used, quality = 0.98:
* HA GLU 54 + H GLY 57 OK 98 100 100 98 2.8-2.9 2185=49, 4.6/826=35...(12)
HD3 PRO 58 - H GLY 57 far 0 93 0 - 4.8-4.8
QA GLY 128 - H GLY 357 far 0 98 0 - 7.7-20.8
HD2 PRO 97 - H GLY 357 far 0 97 0 - 9.6-10.0
Violated in 0 structures by 0.00 A.
Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.58 A increased from 4.31 A):
2 out of 4 assignments used, quality = 0.95:
QB GLU 54 + H GLY 57 OK 86 87 100 99 4.4-4.5 2.5/821=82, 2.1/825=57...(7)
* HB2 GLU 53 + H GLY 57 OK 64 68 100 94 4.5-4.6 2582/827=47, 815/4.4=45...(7)
HB3 GLU 60 - H GLY 57 far 2 100 3 - 4.2-5.7
QB ARG 123 - H GLY 357 far 0 68 0 - 6.5-7.6
Violated in 0 structures by 0.00 A.
Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A):
2 out of 2 assignments used, quality = 0.99:
* QG GLU 53 + H GLY 57 OK 96 98 100 98 3.6-3.7 2078/827=51, 2077/826=47...(9)
HB2 GLU 60 + H GLY 57 OK 74 87 98 87 4.0-4.3 2236/827=46, 3.0/824=45...(5)
Violated in 0 structures by 0.00 A.
Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 5.05 A increased from 4.75 A):
1 out of 1 assignment used, quality = 0.97:
* HG3 GLU 60 + H GLY 57 OK 97 99 100 98 4.9-5.0 2229/827=74, 2105/4.7=58...(5)
Violated in 0 structures by 0.00 A.
Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 5.36 A increased from 4.76 A):
1 out of 4 assignments used, quality = 0.76:
* QG GLU 54 + H GLY 57 OK 76 78 100 98 5.0-5.1 3.4/821=86, 2.1/822=53...(4)
HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.8-6.9
HB VAL 119 - H GLY 357 far 0 90 0 - 8.4-8.9
QG GLU 125 - H GLY 357 far 0 87 0 - 9.4-15.1
Violated in 0 structures by 0.00 A.
Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 4.32 A increased from 3.84 A):
1 out of 1 assignment used, quality = 0.99:
* QB ALA 55 + H GLY 57 OK 99 99 100 100 4.2-4.3 8151=74, 2106/3.6=56...(9)
Violated in 0 structures by 0.00 A.
Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A):
1 out of 1 assignment used, quality = 0.99:
QG2 THR 56 + H GLY 57 OK 99 99 100 99 2.3-2.5 4.3=77, 2.1/819=44...(14)
Violated in 0 structures by 0.00 A.
Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.75 A increased from 3.53 A):
1 out of 2 assignments used, quality = 0.85:
* HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.1-3.7 3.5=100
HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 6.1-8.0
Violated in 0 structures by 0.00 A.
Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.60 A increased from 3.39 A):
1 out of 2 assignments used, quality = 0.85:
* HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 2.7-3.5 3.5=100
HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 7.4-9.6
Violated in 1 structures by 0.01 A.
Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A):
1 out of 5 assignments used, quality = 0.99:
* HA GLU 60 + H GLU 60 OK 99 99 100 100 2.8-2.8 2.9=100
HA2 GLY 57 - H GLU 60 far 2 76 3 - 3.8-4.0
HA THR 56 - H GLU 60 far 0 78 0 - 6.0-6.2
HA ALA 117 - H GLU 360 far 0 97 0 - 8.7-8.9
HA GLU 53 - H GLU 60 far 0 100 0 - 9.4-9.6
Violated in 0 structures by 0.00 A.
Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A):
1 out of 4 assignments used, quality = 0.82:
* HA2 GLY 57 + H GLN 59 OK 82 89 100 93 3.7-3.9 1.8/170=57, 2147/832=52...(4)
HA GLU 60 - H GLN 59 far 0 100 0 - 5.5-5.5
HA ALA 117 - H GLN 359 far 0 90 0 - 5.9-6.1
HA THR 56 - H GLN 59 far 0 63 0 - 7.7-7.9
Violated in 0 structures by 0.00 A.
Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.02 A increased from 3.78 A):
1 out of 4 assignments used, quality = 1.00:
HD2 PRO 58 + H GLN 59 OK 100 100 100 100 3.9-3.9 2.3/836=77, 1.8/834=74...(9)
HA TYR 52 - H GLN 59 far 0 100 0 - 8.4-8.7
HA ALA 63 - H GLN 59 far 0 100 0 - 8.8-8.9
HA GLU 114 - H GLN 359 far 0 98 0 - 9.0-9.4
Violated in 0 structures by 0.00 A.
Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.7 3.0=100
QA GLY 121 - H GLN 359 far 0 89 0 - 8.4-9.0
HA PRO 112 - H GLN 359 far 0 83 0 - 8.6-8.9
HA ALA 115 - H GLN 359 far 0 76 0 - 8.9-9.2
Violated in 0 structures by 0.00 A.
Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A):
1 out of 4 assignments used, quality = 1.00:
HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.7-2.8 2.3/836=78, 1.8/832=77...(11)
HA GLU 113 - H GLN 359 far 0 87 0 - 6.0-6.4
HA GLU 54 - H GLN 59 far 0 92 0 - 7.1-7.3
QA GLY 128 - H GLN 359 far 0 78 0 - 9.6-22.2
Violated in 0 structures by 0.00 A.
Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A):
1 out of 3 assignments used, quality = 0.86:
* HG2 GLN 59 + H GLN 59 OK 86 87 100 99 2.9-3.5 2.5/837=70, 1.8/2219=45...(11)
HG2 GLU 113 - H GLN 359 far 0 85 0 - 7.4-8.9
HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.7-9.9
Violated in 3 structures by 0.02 A.
Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.61 A increased from 3.40 A):
1 out of 2 assignments used, quality = 0.59:
HG2 PRO 58 + H GLN 59 OK 59 60 100 98 3.5-3.6 2.3/832=56, 2.3/834=55...(8)
HG3 GLU 113 - H GLN 359 far 0 99 0 - 7.4-9.2
Violated in 1 structures by 0.00 A.
Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A):
1 out of 4 assignments used, quality = 0.93:
* QB GLN 59 + H GLN 59 OK 93 95 100 99 2.4-2.8 3.2=79, 2.5/835=45...(15)
HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.8-5.0
HB2 PRO 112 - H GLN 359 far 0 71 0 - 7.8-8.3
QB GLU 114 - H GLN 359 far 0 98 0 - 9.7-9.9
Violated in 0 structures by 0.00 A.
Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 5.49 A increased from 4.88 A):
1 out of 2 assignments used, quality = 1.00:
HB2 LEU 62 + H GLN 59 OK 100 100 100 100 5.1-5.5 2198/3.0=93, 3.0/839=79...(13)
HG3 ARG 123 - H GLN 359 far 0 100 0 - 8.0-9.5
Violated in 2 structures by 0.01 A.
Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A):
1 out of 2 assignments used, quality = 0.32:
HG LEU 62 + H GLN 59 OK 32 99 33 100 4.3-6.2 2.1/8308=70, 884/161=59...(15)
QB ALA 115 - H GLN 359 far 0 99 0 - 7.2-7.6
Violated in 16 structures by 0.99 A.
Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A):
1 out of 1 assignment used, quality = 0.99:
QB ALA 116 + H GLN 359 OK 99 99 100 100 2.5-2.9 8135=51, 2138/4.2=50...(14)
Violated in 0 structures by 0.00 A.
Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A):
1 out of 2 assignments used, quality = 0.98:
QG2 VAL 119 + H GLN 359 OK 98 99 100 99 4.5-5.4 2140/4.2=67, 2131/4.2=67...(8)
HG LEU 65 - H GLN 59 far 0 100 0 - 9.2-11.2
Violated in 4 structures by 0.06 A.
Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A):
1 out of 1 assignment used, quality = 0.98:
* QD1 LEU 62 + H GLN 59 OK 98 98 100 100 3.3-4.4 2196/3.0=88, 2.1/839=84...(21)
Violated in 0 structures by 0.00 A.
Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A):
1 out of 3 assignments used, quality = 0.60:
HD3 PRO 58 + HE21 GLN 59 OK 60 65 100 92 3.3-4.0 1.8/846=53, 2162/1.7=34...(8)
HA GLU 113 - HE21 GLN 359 far 0 97 0 - 5.6-6.8
HA LEU 62 - HE21 GLN 59 far 0 99 0 - 9.6-10.0
Violated in 0 structures by 0.00 A.
Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.60 A increased from 4.32 A):
2 out of 3 assignments used, quality = 0.99:
* HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 4.5-5.2 1316/3.5=71, 3.0/165=70...(9)
HA ALA 116 + HE21 GLN 359 OK 80 81 100 100 4.1-4.6 2.1/850=91, ~856=65...(8)
HA ALA 115 - HE21 GLN 359 far 0 98 0 - 7.6-8.1
Violated in 0 structures by 0.00 A.
Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A):
1 out of 4 assignments used, quality = 0.78:
HA ALA 117 + HE21 GLN 359 OK 78 78 100 99 2.7-3.2 2.1/849=88, 1624/850=72...(4)
HA2 GLY 57 - HE21 GLN 59 far 17 97 18 - 5.3-5.9
HA LEU 118 - HE21 GLN 359 far 0 65 0 - 6.9-7.7
HA GLU 60 - HE21 GLN 59 far 0 100 0 - 8.3-8.6
Violated in 0 structures by 0.00 A.
Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.39 A increased from 5.07 A):
1 out of 2 assignments used, quality = 1.00:
* HD2 PRO 58 + HE21 GLN 59 OK 100 100 100 100 4.5-5.2 1.8/843=97, 832/165=74...(7)
HA GLU 114 - HE21 GLN 359 far 0 98 0 - 7.1-8.0
Violated in 0 structures by 0.00 A.
Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A):
0 out of 0 assignments used, quality = 0.00:
Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 4.40 A increased from 3.91 A):
1 out of 4 assignments used, quality = 0.63:
* QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 4.0-4.3 4.0=100
HB3 PRO 58 - HE21 GLN 59 far 0 99 0 - 5.0-5.5
HB2 GLU 125 - HE21 GLN 359 far 0 76 0 - 8.0-16.2
HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 8.8-9.9
Violated in 0 structures by 0.00 A.
Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A):
1 out of 2 assignments used, quality = 0.85:
QB ALA 117 + HE21 GLN 359 OK 85 95 100 90 4.0-4.4 2.1/845=60, 4.6/850=52, ~868=47
QB ALA 63 - HE21 GLN 59 far 0 93 0 - 8.6-9.3
Violated in 2 structures by 0.00 A.
Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A):
1 out of 2 assignments used, quality = 0.98:
QB ALA 116 + HE21 GLN 359 OK 98 99 100 100 2.7-3.3 856/1.7=71, 1658=68...(13)
QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 8.1-8.3
Violated in 0 structures by 0.00 A.
Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A):
0 out of 4 assignments used, quality = 0.00:
QD2 LEU 118 - HE21 GLN 359 far 0 95 0 - 6.5-7.2
QG2 ILE 100 - HE21 GLN 359 far 0 100 0 - 8.0-8.7
QD1 ILE 100 - HE21 GLN 359 far 0 78 0 - 9.0-10.1
QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 9.6-10.4
Violated in 20 structures by 1.51 A.
Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 5.25 A increased from 4.94 A):
1 out of 1 assignment used, quality = 0.90:
* QD1 LEU 62 + HE21 GLN 59 OK 90 90 100 100 4.9-5.3 1619/1658=82, 857/1.7=80...(8)
Violated in 2 structures by 0.01 A.
Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A):
0 out of 1 assignment used, quality = 0.00:
QD2 LEU 62 - HE21 GLN 59 far 0 99 0 - 6.9-7.8
Violated in 20 structures by 2.30 A.
Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.68 A increased from 4.41 A):
1 out of 7 assignments used, quality = 0.93:
* QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 3.7-4.5 4.0=100
HB3 PRO 58 - HE22 GLN 59 far 4 81 5 - 4.9-5.6
QB GLU 114 - HE22 GLN 359 far 0 87 0 - 6.9-8.0
HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.6-8.6
HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 7.8-8.9
HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 8.1-8.8
HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 9.5-11.6
Violated in 0 structures by 0.00 A.
Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A):
1 out of 2 assignments used, quality = 0.59:
QB ALA 117 + HE22 GLN 359 OK 59 63 100 95 3.3-3.9 2.1/868=70, 4.6/856=56...(5)
HB3 LEU 118 - HE22 GLN 359 far 0 63 0 - 8.0-9.0
Violated in 0 structures by 0.00 A.
Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A):
1 out of 2 assignments used, quality = 0.98:
QB ALA 116 + HE22 GLN 359 OK 98 99 100 100 1.8-2.1 850/1.7=77, 1622/3.5=49...(15)
QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 8.2-9.1
Violated in 0 structures by 0.00 A.
Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A):
1 out of 1 assignment used, quality = 0.99:
* QD1 LEU 62 + HE22 GLN 59 OK 99 100 100 100 4.0-4.4 852/1.7=60, 2196/867=57...(11)
Violated in 0 structures by 0.00 A.
Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A):
1 out of 2 assignments used, quality = 0.97:
* HA GLN 59 + H GLU 60 OK 97 97 100 100 3.6-3.6 3.5=100
HA PHE 92 - H GLU 360 far 0 68 0 - 9.8-10.1
Violated in 0 structures by 0.00 A.
Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A):
1 out of 3 assignments used, quality = 0.85:
* HD3 PRO 58 + H GLU 60 OK 85 99 100 87 4.5-4.6 834/4.6=59, 4.8/398=43...(4)
HA GLU 54 - H GLU 60 far 0 99 0 - 7.4-7.6
HA GLU 113 - H GLU 360 far 0 71 0 - 7.8-8.2
Violated in 0 structures by 0.00 A.
Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 4.40 A increased from 3.52 A):
2 out of 3 assignments used, quality = 0.90:
HG2 GLU 60 + H GLU 60 OK 73 73 100 100 4.3-4.4 3.0/862=84, 3.0/2250=73...(15)
HG3 GLU 60 + H GLU 60 OK 63 63 100 100 4.2-4.5 3.0/862=84, 1.8/2245=74...(15)
HB2 PRO 58 - H GLU 60 far 0 97 0 - 5.3-5.5
Violated in 0 structures by 0.00 A.
Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A):
2 out of 4 assignments used, quality = 1.00:
HB2 GLU 60 + H GLU 60 OK 97 98 100 99 2.2-2.3 2250=67, 1.8/862=62...(15)
QB GLN 59 + H GLU 60 OK 85 99 100 86 2.3-2.4 2212=58, 837/4.6=23...(7)
HB2 PRO 112 - H GLU 360 far 0 85 0 - 8.8-9.2
HB3 GLN 64 - H GLU 60 far 0 73 0 - 9.0-9.6
Violated in 0 structures by 0.00 A.
Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A):
1 out of 4 assignments used, quality = 0.96:
* HB3 GLU 60 + H GLU 60 OK 96 97 100 99 2.4-2.9 2251=71, 1.8/2250=59...(15)
HB2 GLU 53 - H GLU 60 far 0 83 0 - 8.6-8.8
QB GLU 54 - H GLU 60 far 0 73 0 - 8.7-8.9
QB ARG 123 - H GLU 360 far 0 83 0 - 9.4-10.7
Violated in 0 structures by 0.00 A.
Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 5.00 A increased from 4.44 A):
1 out of 1 assignment used, quality = 0.96:
* QB ALA 63 + H GLU 60 OK 96 99 100 97 4.8-5.0 2225/2.9=94, ~389=47
Violated in 0 structures by 0.00 A.
Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A):
0 out of 2 assignments used, quality = 0.00:
QB ALA 55 - H GLU 60 far 0 100 0 - 8.1-8.2
QB ALA 115 - H GLU 360 far 0 63 0 - 9.3-9.6
Violated in 20 structures by 3.03 A.
Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A):
1 out of 1 assignment used, quality = 1.00:
* QG2 THR 56 + H GLU 60 OK 100 100 100 100 3.8-3.9 1776=99, 2233/862=68...(10)
Violated in 0 structures by 0.00 A.
Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 5.25 A increased from 4.67 A):
2 out of 4 assignments used, quality = 0.99:
HD3 PRO 58 + HE22 GLN 59 OK 94 95 100 100 4.2-5.2 843/1.7=82, 2162=69...(7)
HA GLU 113 + HE22 GLN 359 OK 91 100 100 91 4.0-5.2 3842/856=85...(4)
HA LEU 62 - HE22 GLN 59 far 0 81 0 - 8.6-9.1
HA GLU 54 - HE22 GLN 59 far 0 60 0 - 9.3-10.4
Violated in 0 structures by 0.00 A.
Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.8-4.5 1316/3.5=73, 129/3.5=68...(10)
HA ALA 115 - HE22 GLN 359 far 0 76 0 - 6.7-7.5
QA GLY 121 - HE22 GLN 359 far 0 89 0 - 7.1-8.0
HA PRO 112 - HE22 GLN 359 far 0 83 0 - 7.8-8.8
Violated in 0 structures by 0.00 A.
Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A):
1 out of 2 assignments used, quality = 0.99:
HA ALA 117 + HE22 GLN 359 OK 99 100 100 99 2.6-3.3 2.1/855=80, 1624/856=67...(5)
HA GLU 60 - HE22 GLN 59 far 0 90 0 - 7.9-8.8
Violated in 0 structures by 0.00 A.
Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.41 A increased from 5.09 A):
1 out of 3 assignments used, quality = 0.94:
QE PHE 92 + H ALA 361 OK 94 95 100 100 4.8-5.1 158/3.1=90, ~8145=69...(8)
QD PHE 50 - H ALA 61 far 0 96 0 - 6.7-7.1
HD2 HIS 51 - H ALA 61 far 0 100 0 - 10.0-10.7
Violated in 0 structures by 0.00 A.
Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 5.17 A increased from 4.86 A):
1 out of 2 assignments used, quality = 0.60:
* QD TYR 52 + H ALA 61 OK 60 60 100 100 4.7-5.0 1665/892=94, 2.2/871=85...(7)
HE22 GLN 64 - H ALA 61 poor 19 71 28 - 4.1-6.5
Violated in 0 structures by 0.00 A.
Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A):
1 out of 1 assignment used, quality = 1.00:
* QE TYR 52 + H ALA 61 OK 100 100 100 100 4.1-4.5 233/892=88, 46/872=66...(6)
Violated in 0 structures by 0.00 A.
Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A):
1 out of 1 assignment used, quality = 0.93:
* HA PRO 58 + H ALA 61 OK 93 95 100 98 3.3-3.5 1605/892=78, 875/177=54...(6)
Violated in 0 structures by 0.00 A.
Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A):
1 out of 2 assignments used, quality = 0.99:
* HA ALA 61 + H ALA 61 OK 99 99 100 100 2.8-2.8 3.0=100
HB THR 56 - H ALA 61 far 0 85 0 - 6.2-6.5
Violated in 0 structures by 0.00 A.
Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A):
0 out of 2 assignments used, quality = 0.00:
HB THR 56 - H LEU 62 far 0 99 0 - 8.8-9.0
HA THR 56 - H LEU 62 far 0 60 0 - 9.5-9.6
Violated in 20 structures by 4.26 A.
Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A):
1 out of 1 assignment used, quality = 0.94:
* HA PRO 58 + H LEU 62 OK 94 95 100 99 4.1-4.3 1605/882=85, 872/177=72...(5)
Violated in 0 structures by 0.00 A.
Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 5.28 A increased from 4.23 A):
1 out of 5 assignments used, quality = 0.98:
HA ALA 63 + H LEU 62 OK 98 100 100 98 5.2-5.3 2.9/176=98
HA TYR 52 - H LEU 62 far 0 100 0 - 6.9-7.1
HA GLN 64 - H LEU 62 far 0 89 0 - 7.0-7.2
HD2 PRO 58 - H LEU 62 far 0 96 0 - 7.3-7.4
HA GLU 85 - H LEU 362 far 0 57 0 - 9.1-9.5
Violated in 3 structures by 0.00 A.
Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A):
1 out of 3 assignments used, quality = 0.96:
* HA GLN 59 + H LEU 62 OK 96 97 100 100 3.4-3.6 2215=69, 2198/883=48...(13)
HA PHE 92 - H LEU 362 far 0 68 0 - 6.2-6.5
HA PRO 112 - H LEU 362 far 0 95 0 - 6.9-7.4
Violated in 0 structures by 0.00 A.
Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A):
1 out of 5 assignments used, quality = 0.93:
* HA LEU 62 + H LEU 62 OK 93 93 100 100 2.8-2.8 3.0=100
HA GLU 113 - H LEU 362 far 0 100 0 - 6.1-6.4
HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.9-7.0
HA ARG 66 - H LEU 62 far 0 100 0 - 7.7-8.6
HD3 PRO 112 - H LEU 362 far 0 97 0 - 9.2-9.5
Violated in 0 structures by 0.00 A.
Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.35 A):
1 out of 2 assignments used, quality = 0.94:
* HG2 GLN 64 + H LEU 62 OK 94 100 100 94 4.5-5.0 2329/3.6=75, 895/176=74
HB3 ASP 120 - H LEU 362 far 0 100 0 - 9.9-10.7
Violated in 0 structures by 0.00 A.
Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A):
0 out of 3 assignments used, quality = 0.00:
HG3 GLN 64 - H LEU 62 far 0 71 0 - 5.1-6.3
HG3 GLN 59 - H LEU 62 far 0 99 0 - 5.8-6.9
HG2 GLU 113 - H LEU 362 far 0 99 0 - 6.4-7.5
Violated in 20 structures by 0.78 A.
Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 5.03 A increased from 4.02 A):
3 out of 6 assignments used, quality = 1.00:
* QB GLN 59 + H LEU 62 OK 99 99 100 100 4.7-4.8 2214=99, 2.5/877=94...(7)
HB2 GLU 60 + H LEU 62 OK 95 98 98 100 5.0-5.2 891/177=89, 2250/175=73...(8)
HB2 PRO 112 + H LEU 362 OK 80 85 98 96 5.3-5.6 8210/2313=67...(8)
HB3 GLN 64 - H LEU 62 far 0 73 0 - 7.3-7.5
QB GLU 67 - H LEU 62 far 0 100 0 - 8.2-8.6
QB GLU 85 - H LEU 362 far 0 99 0 - 9.1-9.8
Violated in 0 structures by 0.00 A.
Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A):
1 out of 4 assignments used, quality = 0.99:
QB ALA 61 + H LEU 62 OK 99 100 100 99 2.6-2.8 1670=85, 892/177=49...(19)
HB3 PRO 112 - H LEU 362 far 0 97 0 - 6.4-6.8
HB3 GLU 113 - H LEU 362 far 0 81 0 - 7.9-8.3
HG LEU 96 - H LEU 362 far 0 76 0 - 8.5-9.9
Violated in 0 structures by 0.00 A.
Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A):
1 out of 1 assignment used, quality = 0.98:
* HB2 LEU 62 + H LEU 62 OK 98 99 100 99 2.3-2.5 1.8/885=55, 3.0/884=50...(14)
Violated in 0 structures by 0.00 A.
Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A):
1 out of 2 assignments used, quality = 0.32:
* HG LEU 62 + H LEU 62 OK 32 100 33 99 2.2-4.1 2.1/888=49, 3.0/883=49...(15)
QB ALA 115 - H LEU 362 far 0 95 0 - 7.5-8.0
Violated in 16 structures by 0.76 A.
Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A):
1 out of 3 assignments used, quality = 0.90:
* HB3 LEU 62 + H LEU 62 OK 90 90 100 100 3.5-3.6 1.8/883=86, 4.1=75...(13)
HB3 LEU 65 - H LEU 62 far 0 85 0 - 5.2-6.4
HB3 LEU 89 - H LEU 362 far 0 100 0 - 9.5-10.3
Violated in 0 structures by 0.00 A.
Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 5.36 A increased from 4.76 A):
1 out of 3 assignments used, quality = 0.98:
QG1 VAL 88 + H LEU 362 OK 98 98 100 100 5.1-5.4 8300/2304=78...(9)
QG2 ILE 100 - H LEU 362 far 0 90 0 - 9.4-9.9
QD1 LEU 93 - H LEU 362 far 0 85 0 - 9.9-10.5
Violated in 4 structures by 0.01 A.
Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A):
1 out of 3 assignments used, quality = 0.96:
* QD1 LEU 65 + H LEU 62 OK 96 96 100 100 3.3-4.5 2368/3.0=74, 2261/888=71...(15)
QD2 LEU 89 - H LEU 362 far 0 63 0 - 7.7-8.6
QD1 LEU 87 - H LEU 362 far 0 68 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.73 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 62 + H LEU 62 OK 100 100 100 100 2.9-3.2 2313=83, 2.1/884=82...(21)
Violated in 0 structures by 0.00 A.
Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A):
1 out of 1 assignment used, quality = 0.98:
* QD1 LEU 62 + H LEU 62 OK 98 98 100 100 2.1-3.7 2.1/884=85, 2.1/888=72...(18)
Violated in 0 structures by 0.00 A.
Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A):
2 out of 3 assignments used, quality = 0.89:
HG2 GLU 60 + H ALA 61 OK 72 73 100 99 3.6-3.9 3.0/891=70, 2227/3.5=46...(9)
HG3 GLU 60 + H ALA 61 OK 61 63 100 98 3.4-4.0 3.0/891=70, 1765/894=50...(8)
HB2 PRO 58 - H ALA 61 far 0 97 0 - 5.0-5.3
Violated in 0 structures by 0.00 A.
Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A):
1 out of 5 assignments used, quality = 0.98:
HB2 GLU 60 + H ALA 61 OK 98 100 100 98 2.6-2.8 2249=53, 2250/172=47...(11)
QB GLN 59 - H ALA 61 far 0 95 0 - 4.5-4.6
HB3 GLN 64 - H ALA 61 far 0 87 0 - 7.2-7.7
HB2 PRO 112 - H ALA 361 far 0 71 0 - 7.8-8.1
QB GLU 67 - H ALA 61 far 0 100 0 - 9.4-9.8
Violated in 0 structures by 0.00 A.
Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A):
1 out of 4 assignments used, quality = 0.98:
* QB ALA 61 + H ALA 61 OK 98 100 100 99 2.1-2.1 3.1=87, 882/177=42...(12)
HG LEU 96 - H ALA 361 far 0 76 0 - 8.6-9.6
HB3 PRO 112 - H ALA 361 far 0 97 0 - 8.9-9.2
HB3 GLU 113 - H ALA 361 far 0 81 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A):
0 out of 2 assignments used, quality = 0.00:
QB ALA 55 - H ALA 61 far 0 100 0 - 7.6-7.9
QB ALA 115 - H ALA 361 far 0 63 0 - 8.6-9.0
Violated in 20 structures by 3.33 A.
Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A):
1 out of 2 assignments used, quality = 0.93:
* QG2 THR 56 + H ALA 61 OK 93 95 100 98 3.2-3.5 1600/892=60, 2465/891=52...(9)
HB3 LEU 62 - H ALA 61 far 0 87 0 - 6.0-6.3
Violated in 0 structures by 0.00 A.
Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A):
1 out of 1 assignment used, quality = 1.00:
HG2 GLN 64 + H ALA 63 OK 100 100 100 100 3.7-4.4 907/180=86, 2326/900=83...(7)
Violated in 0 structures by 0.00 A.
Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A):
0 out of 2 assignments used, quality = 0.00:
HG2 GLU 113 - H ALA 363 far 0 92 0 - 6.7-7.8
HG3 GLN 59 - H ALA 63 far 0 100 0 - 6.9-7.6
Violated in 20 structures by 2.02 A.
Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A):
0 out of 6 assignments used, quality = 0.00:
QB GLN 59 - H ALA 63 far 0 99 0 - 4.9-5.1
HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.6-5.7
HB3 GLN 64 - H ALA 63 far 0 73 0 - 6.1-6.2
HB2 PRO 112 - H ALA 363 far 0 85 0 - 6.3-6.6
QB GLU 67 - H ALA 63 far 0 100 0 - 6.3-6.8
QB GLU 85 - H ALA 363 far 0 99 0 - 8.7-9.4
Violated in 20 structures by 0.35 A.
Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A):
1 out of 2 assignments used, quality = 0.97:
HB2 LEU 62 + H ALA 63 OK 97 99 100 98 2.6-2.9 1.8/901=62, 1878=57...(7)
QB LEU 84 - H ALA 363 far 0 100 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A):
1 out of 2 assignments used, quality = 0.87:
* QB ALA 63 + H ALA 63 OK 87 95 100 92 2.0-2.0 3.0=77, 911/180=34...(6)
QG ARG 66 - H ALA 63 far 0 60 0 - 4.0-4.7
Violated in 0 structures by 0.00 A.
Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.79 A increased from 3.57 A):
1 out of 2 assignments used, quality = 0.97:
HB3 LEU 62 + H ALA 63 OK 97 98 100 99 3.5-3.8 1.8/899=83, 4.6=56...(7)
HB3 LEU 65 - H ALA 63 far 0 68 0 - 5.7-6.7
Violated in 0 structures by 0.00 A.
Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A):
0 out of 0 assignments used, quality = 0.00:
Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.73 A increased from 4.45 A):
1 out of 1 assignment used, quality = 0.99:
* QD2 LEU 62 + H ALA 63 OK 99 99 100 100 4.5-4.6 3.2/899=84, 779/3.6=82...(10)
Violated in 0 structures by 0.00 A.
Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.72 A increased from 4.44 A):
1 out of 1 assignment used, quality = 0.98:
QD1 LEU 62 + H ALA 63 OK 98 98 100 100 4.0-4.7 8311=98, 3.2/899=84...(9)
Violated in 0 structures by 0.00 A.
Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A):
1 out of 3 assignments used, quality = 0.87:
* QD1 LEU 65 + H ALA 63 OK 87 90 100 97 4.3-5.5 2368/3.6=69, 2361/904=56...(6)
QD2 LEU 89 - H ALA 363 far 0 100 0 - 9.2-10.1
QD1 LEU 87 - H ALA 363 far 0 100 0 - 9.6-10.0
Violated in 3 structures by 0.07 A.
Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A):
1 out of 2 assignments used, quality = 1.00:
* HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.7-2.5 2339=99, 1.8/908=70...(15)
HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A):
1 out of 5 assignments used, quality = 1.00:
* HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.6-3.3 2351=92, 1.8/907=74...(15)
HG2 GLU 113 - H GLN 364 far 0 96 0 - 9.0-9.9
HG2 GLN 59 - H GLN 64 far 0 71 0 - 9.2-10.4
HG3 GLN 59 - H GLN 64 far 0 63 0 - 9.3-10.1
HG3 GLN 71 - H GLN 64 far 0 63 0 - 9.5-11.9
Violated in 0 structures by 0.00 A.
Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A):
1 out of 2 assignments used, quality = 0.99:
* HB2 GLN 64 + H GLN 64 OK 99 100 100 99 2.7-3.2 2343=68, 1.8/2347=58...(11)
HG3 GLU 85 - H GLN 364 far 0 65 0 - 8.5-9.6
Violated in 1 structures by 0.00 A.
Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.63 A increased from 3.23 A):
1 out of 7 assignments used, quality = 1.00:
* HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.4-3.5 2347=100, 1.8/909=84...(11)
QB GLU 67 - H GLN 64 far 0 92 0 - 4.7-5.3
HB2 LEU 68 - H GLN 64 far 0 68 0 - 6.1-8.3
HB2 GLU 60 - H GLN 64 far 0 97 0 - 6.2-6.7
QG GLU 53 - H GLN 64 far 0 90 0 - 6.9-7.4
QB GLN 59 - H GLN 64 far 0 65 0 - 7.0-7.4
QB GLU 85 - H GLN 364 far 0 93 0 - 9.6-10.6
Violated in 0 structures by 0.00 A.
Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A):
1 out of 1 assignment used, quality = 0.99:
* QB ALA 63 + H GLN 64 OK 99 99 100 100 2.5-2.7 1697=98, 900/180=49...(10)
Violated in 0 structures by 0.00 A.
Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.1-3.0 3.4=98, 2339/188=31...(8)
Violated in 0 structures by 0.00 A.
Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A):
1 out of 2 assignments used, quality = 0.97:
* HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.2-2.5 3.4=100
HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 9.0-10.4
Violated in 0 structures by 0.00 A.
Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A):
1 out of 3 assignments used, quality = 0.92:
* HG3 GLU 60 + HE21 GLN 64 OK 92 93 100 98 2.7-3.3 1.8/2242=61, 2238=60...(9)
HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.9-8.7
HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 8.9-10.3
Violated in 0 structures by 0.00 A.
Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.56 A increased from 4.05 A):
2 out of 6 assignments used, quality = 1.00:
HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.0-4.4 4.6=96, 2335/3.4=86...(9)
* HB2 GLU 60 + HE21 GLN 64 OK 96 97 100 100 4.4-4.7 3.0/914=80, 1.8/916=73...(9)
QG GLU 53 - HE21 GLN 64 poor 11 90 25 48 5.0-6.1 2078/919=48
QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.8-7.4
QB GLU 67 - HE21 GLN 64 far 0 92 0 - 7.2-7.8
HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 8.7-11.1
Violated in 0 structures by 0.00 A.
Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.80 A increased from 4.27 A):
1 out of 1 assignment used, quality = 1.00:
* HB3 GLU 60 + HE21 GLN 64 OK 100 100 100 100 4.0-4.6 3.0/914=85, 3.0/2242=78...(8)
Violated in 0 structures by 0.00 A.
Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A):
1 out of 1 assignment used, quality = 0.99:
QB ALA 63 + HE21 GLN 64 OK 99 100 100 99 3.4-4.0 926/1.7=71, 1697/188=69...(6)
Violated in 0 structures by 0.00 A.
Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A):
0 out of 1 assignment used, quality = 0.00:
QB ALA 55 - HE21 GLN 64 far 0 99 0 - 7.7-8.4
Violated in 20 structures by 2.95 A.
Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A):
1 out of 1 assignment used, quality = 1.00:
* QG2 THR 56 + HE21 GLN 64 OK 100 100 100 100 3.8-4.3 1772=76, 1770/1.7=68...(7)
Violated in 0 structures by 0.00 A.
Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A):
0 out of 1 assignment used, quality = 0.00:
QD1 LEU 68 - HE21 GLN 64 far 0 73 0 - 6.1-7.2
Violated in 20 structures by 1.63 A.
Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.91 A increased from 3.68 A):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.4-3.8 3.4=100
Violated in 0 structures by 0.00 A.
Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A):
1 out of 2 assignments used, quality = 0.97:
* HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 3.5-3.6 3.4=100
HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 9.6-11.6
Violated in 0 structures by 0.00 A.
Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 4.08 A increased from 3.84 A):
1 out of 3 assignments used, quality = 0.80:
* HG3 GLU 60 + HE22 GLN 64 OK 80 81 100 99 2.8-3.9 914/1.7=85, ~2242=54...(9)
HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 7.8-9.2
HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 9.2-11.6
Violated in 0 structures by 0.00 A.
Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.62 A increased from 4.35 A):
2 out of 6 assignments used, quality = 1.00:
* HB3 GLN 64 + HE22 GLN 64 OK 100 100 100 100 4.2-4.6 4.6=100
HB2 GLU 60 + HE22 GLN 64 OK 22 97 23 100 5.2-5.6 3.0/923=73, 1.8/925=63...(8)
QG GLU 53 - HE22 GLN 64 far 2 90 3 - 3.8-6.7
QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.7-8.3
QB GLN 59 - HE22 GLN 64 far 0 65 0 - 7.2-8.4
HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 9.2-11.7
Violated in 0 structures by 0.00 A.
Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 5.27 A increased from 4.44 A):
1 out of 3 assignments used, quality = 0.76:
HB3 GLU 60 + HE22 GLN 64 OK 76 76 100 100 4.3-5.1 3.0/923=87, ~914=70...(8)
HG LEU 68 - HE22 GLN 64 far 0 96 0 - 7.8-11.2
QB GLU 54 - HE22 GLN 64 far 0 97 0 - 9.8-12.2
Violated in 0 structures by 0.00 A.
Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.12 A increased from 4.82 A):
1 out of 1 assignment used, quality = 1.00:
QB ALA 63 + HE22 GLN 64 OK 100 100 100 100 2.8-4.9 917/1.7=88, 2326/3.4=73...(6)
Violated in 0 structures by 0.00 A.
Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A):
0 out of 1 assignment used, quality = 0.00:
QB ALA 55 - HE22 GLN 64 far 0 95 0 - 7.0-8.8
Violated in 20 structures by 3.55 A.
Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 5.04 A increased from 4.48 A):
1 out of 1 assignment used, quality = 1.00:
* QG2 THR 56 + HE22 GLN 64 OK 100 100 100 100 3.0-4.9 1770=99, 1772/1.7=93...(5)
Violated in 0 structures by 0.00 A.
Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A):
0 out of 1 assignment used, quality = 0.00:
QD1 LEU 68 - HE22 GLN 64 far 0 89 0 - 6.5-7.7
Violated in 20 structures by 1.88 A.
Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A):
1 out of 3 assignments used, quality = 0.99:
* HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.2-2.3 2384=64, 1.8/933=64...(15)
QB ARG 70 - H LEU 65 far 0 68 0 - 7.8-8.1
QB ARG 46 - H LEU 65 far 0 63 0 - 8.0-8.9
Violated in 0 structures by 0.00 A.
Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A):
1 out of 2 assignments used, quality = 0.96:
HB2 GLN 64 + H LEU 65 OK 96 97 100 98 2.6-3.1 2344=67, 1.8/2348=55...(6)
HB VAL 88 - H LEU 365 far 0 57 0 - 5.1-8.0
Violated in 0 structures by 0.00 A.
Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.30 A increased from 3.62 A):
2 out of 8 assignments used, quality = 1.00:
* HB3 GLN 64 + H LEU 65 OK 100 100 100 100 3.9-4.3 4.3=100
HB2 LEU 68 + H LEU 65 OK 24 85 55 52 4.4-6.6 ~2485=31, ~2378=31
QB GLU 67 - H LEU 65 poor 20 78 25 - 4.5-5.1
QG GLU 53 - H LEU 65 far 0 98 0 - 7.1-7.8
HB2 GLU 60 - H LEU 65 far 0 87 0 - 7.7-8.3
QB GLU 85 - H LEU 365 far 0 81 0 - 8.6-9.7
QB GLN 71 - H LEU 65 far 0 100 0 - 9.4-10.1
QG GLU 90 - H LEU 365 far 0 100 0 - 9.5-13.2
Violated in 0 structures by 0.00 A.
Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A):
1 out of 1 assignment used, quality = 1.00:
* HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.7-3.6 1.8/930=81, 2382=80...(16)
Violated in 0 structures by 0.00 A.
Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.61 A increased from 4.10 A):
1 out of 1 assignment used, quality = 1.00:
QB ALA 63 + H LEU 65 OK 100 100 100 100 4.3-4.6 1697/201=85, 3.0/202=67...(8)
Violated in 0 structures by 0.00 A.
Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 4.38 A increased from 3.51 A):
1 out of 4 assignments used, quality = 1.00:
* HG LEU 65 + H LEU 65 OK 100 100 100 100 2.7-4.3 2393=89, 2.1/936=85...(15)
QD2 LEU 68 - H LEU 65 far 0 99 0 - 5.6-6.1
QD2 LEU 87 - H LEU 365 far 0 73 0 - 9.4-10.5
QG2 VAL 119 - H LEU 365 far 0 99 0 - 9.8-10.6
Violated in 0 structures by 0.00 A.
Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A):
1 out of 3 assignments used, quality = 1.00:
* QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.9-4.1 2400=80, 3.2/930=61...(15)
QD1 LEU 87 - H LEU 365 far 0 85 0 - 7.2-8.2
QD2 LEU 89 - H LEU 365 far 0 81 0 - 8.7-9.9
Violated in 3 structures by 0.03 A.
Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 4.42 A increased from 3.93 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 65 + H LEU 65 OK 100 100 100 100 3.0-4.3 2408=88, 2.1/936=87...(14)
Violated in 0 structures by 0.00 A.
Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A):
1 out of 2 assignments used, quality = 0.99:
* QD2 LEU 62 + H LEU 65 OK 99 99 100 100 4.3-4.7 2315=94, 2261/936=77...(10)
QD1 LEU 73 - H LEU 65 far 0 100 0 - 8.8-10.6
Violated in 0 structures by 0.00 A.
Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A):
1 out of 2 assignments used, quality = 0.90:
HG2 GLN 64 + H LEU 65 OK 90 90 100 100 2.9-3.7 2340=82, 3.0/931=77...(9)
HG2 GLN 71 - H LEU 65 far 0 100 0 - 9.2-9.8
Violated in 0 structures by 0.00 A.
Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.32 A increased from 4.07 A):
1 out of 2 assignments used, quality = 0.87:
* HD2 ARG 66 + H ARG 66 OK 87 87 100 100 3.5-4.5 2.5/942=82, 3.3/941=80...(12)
HB3 PHE 92 - H ARG 366 far 0 83 0 - 5.6-6.1
Violated in 1 structures by 0.01 A.
Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A):
1 out of 2 assignments used, quality = 0.95:
* QB ARG 66 + H ARG 66 OK 95 98 100 97 2.2-2.5 3.4=66, 2.1/942=45...(12)
QB ALA 61 - H ARG 66 far 0 76 0 - 5.6-6.4
Violated in 0 structures by 0.00 A.
Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A):
1 out of 3 assignments used, quality = 0.98:
* QG ARG 66 + H ARG 66 OK 98 99 100 100 2.0-2.6 2.1/941=83, 2443=55...(14)
QB ALA 95 - H ARG 366 far 0 60 0 - 7.7-8.5
QB ALA 43 - H ARG 66 far 0 68 0 - 8.9-9.5
Violated in 0 structures by 0.00 A.
Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A):
1 out of 2 assignments used, quality = 0.99:
HB3 LEU 65 + H ARG 66 OK 99 100 100 99 2.9-3.9 4.7=59, 3.2/946=52...(12)
HB3 LEU 89 - H ARG 366 far 0 87 0 - 8.6-9.5
Violated in 0 structures by 0.00 A.
Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A):
1 out of 1 assignment used, quality = 1.00:
QG2 VAL 88 + H ARG 366 OK 100 100 100 100 2.6-3.8 3162=80, 8234/3.0=73...(13)
Violated in 0 structures by 0.00 A.
Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A):
1 out of 2 assignments used, quality = 0.98:
QG1 VAL 88 + H ARG 366 OK 98 98 100 100 2.7-3.3 2767=86, 2.1/944=71...(17)
QD2 LEU 86 - H ARG 366 far 0 68 0 - 9.0-10.1
Violated in 0 structures by 0.00 A.
Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A):
1 out of 4 assignments used, quality = 1.00:
QD1 LEU 65 + H ARG 66 OK 100 100 100 100 3.3-4.1 3.2/943=63, 2.1/947=61...(14)
QD1 LEU 87 - H ARG 366 far 0 85 0 - 5.7-6.3
QD1 LEU 84 - H ARG 366 far 0 85 0 - 8.1-9.0
QD2 LEU 89 - H ARG 366 far 0 81 0 - 8.2-9.1
Violated in 0 structures by 0.00 A.
Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A):
1 out of 1 assignment used, quality = 1.00:
QD2 LEU 65 + H ARG 66 OK 100 100 100 100 4.3-4.6 2.1/946=85, 793/3.6=77...(11)
Violated in 0 structures by 0.00 A.
Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A):
1 out of 2 assignments used, quality = 0.93:
* QD2 LEU 62 + H ARG 66 OK 93 93 100 100 3.8-4.5 8196/2767=78...(11)
QD1 LEU 73 - H ARG 66 far 0 98 0 - 7.0-8.8
Violated in 0 structures by 0.00 A.
Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.01 A increased from 4.71 A):
1 out of 3 assignments used, quality = 0.89:
HD2 ARG 66 + H GLU 67 OK 89 89 100 100 3.1-4.9 2.5/953=88, 3.3/952=86...(12)
HA CYS 69 - H GLU 67 far 0 97 0 - 6.6-7.0
HB2 PHE 92 - H GLU 367 far 0 100 0 - 9.2-9.8
Violated in 1 structures by 0.00 A.
Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A):
1 out of 2 assignments used, quality = 1.00:
* HG2 GLU 67 + H GLU 67 OK 100 100 100 100 3.1-3.6 2.5/951=78, 2472=74...(9)
HG2 GLU 85 - H GLU 367 far 0 92 0 - 5.8-7.1
Violated in 0 structures by 0.00 A.
Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A):
1 out of 5 assignments used, quality = 0.97:
* QB GLU 67 + H GLU 67 OK 97 100 100 97 2.0-2.2 2479=76, 2.5/950=39...(11)
HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.4-5.7
QB GLN 71 - H GLU 67 far 0 87 0 - 6.4-7.6
QB GLU 85 - H GLU 367 far 0 100 0 - 7.5-8.5
HB2 PRO 112 - H GLU 367 far 0 71 0 - 8.1-8.6
Violated in 0 structures by 0.00 A.
Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.53 A increased from 3.33 A):
1 out of 2 assignments used, quality = 0.97:
QB ARG 66 + H GLU 67 OK 97 98 100 99 3.3-3.6 2437=70, 941/209=58...(14)
QB ALA 61 - H GLU 67 far 0 76 0 - 7.4-7.9
Violated in 2 structures by 0.00 A.
Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A):
1 out of 3 assignments used, quality = 0.92:
QG ARG 66 + H GLU 67 OK 92 92 100 100 1.9-2.4 2.1/952=84, 2462/951=70...(16)
QB ALA 63 - H GLU 67 far 0 65 0 - 5.0-5.3
QG ARG 74 - H GLU 67 far 0 97 0 - 9.5-9.9
Violated in 0 structures by 0.00 A.
Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.50 A increased from 4.89 A):
1 out of 1 assignment used, quality = 0.98:
* HB3 LEU 65 + H GLU 67 OK 98 98 100 100 4.8-5.5 943/209=87, 3.2/957=68...(8)
Violated in 1 structures by 0.00 A.
Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A):
0 out of 0 assignments used, quality = 0.00:
Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 5.12 A increased from 4.55 A):
1 out of 3 assignments used, quality = 0.92:
QD2 LEU 68 + H GLU 67 OK 92 92 100 100 4.3-5.2 2534/217=75, 2457/950=62...(10)
HG LEU 65 - H GLU 67 far 15 99 15 - 4.7-7.1
QD2 LEU 87 - H GLU 367 far 0 89 0 - 8.4-8.8
Violated in 2 structures by 0.00 A.
Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A):
1 out of 3 assignments used, quality = 0.99:
* QD1 LEU 65 + H GLU 67 OK 99 100 100 100 5.4-6.1 946/209=86, 3.2/954=68...(9)
QD1 LEU 87 - H GLU 367 far 0 85 0 - 6.5-6.8
QD1 LEU 84 - H GLU 367 far 0 85 0 - 7.7-8.5
Violated in 18 structures by 0.39 A.
Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A):
1 out of 3 assignments used, quality = 0.93:
H CYS 69 + H LEU 68 OK 93 100 100 93 2.6-2.8 4.4=44, 987/3.8=37...(10)
H GLU 60 - H ALA 416 far 0 62 0 - 8.7-8.9
H GLN 105 - H ALA 116 far 0 61 0 - 9.9-10.5
Violated in 0 structures by 0.00 A.
Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLU 67 + H LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100
HA ALA 117 - H ALA 116 far 0 42 0 - 5.1-5.2
HA LEU 118 - H ALA 116 far 0 48 0 - 6.9-7.2
HA2 GLY 57 - H ALA 416 far 0 70 0 - 9.5-9.7
Violated in 0 structures by 0.00 A.
Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A):
2 out of 5 assignments used, quality = 0.98:
* HA LEU 68 + H LEU 68 OK 96 96 100 100 2.8-2.8 2.9=100
HA GLU 114 + H ALA 116 OK 66 69 100 95 4.0-4.1 3874=57, 3.6/565=53...(8)
HA ALA 63 - H LEU 68 far 0 78 0 - 6.5-7.4
HD2 PRO 58 - H ALA 416 far 0 65 0 - 7.3-7.6
HA GLU 85 - H LEU 368 far 0 99 0 - 7.7-9.0
Violated in 0 structures by 0.00 A.
Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A):
1 out of 2 assignments used, quality = 0.98:
* H GLU 67 + H LEU 68 OK 98 100 100 98 2.4-2.8 217=85, 3.3/973=54...(9)
QE PHE 47 - H LEU 68 far 0 73 0 - 4.7-5.4
Violated in 0 structures by 0.00 A.
Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A):
1 out of 1 assignment used, quality = 0.98:
* QE PHE 92 + H ALA 116 OK 98 98 100 100 2.7-3.7 180/982=87, 162/3.0=82...(18)
Violated in 0 structures by 0.00 A.
Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A):
2 out of 6 assignments used, quality = 1.00:
QD PHE 92 + H ALA 116 OK 100 100 100 100 4.4-4.9 1687/982=80, 2.2/964=70...(13)
HE22 GLN 59 + H ALA 416 OK 98 99 100 100 4.1-5.0 856/3.0=79, ~850=57...(10)
H PHE 50 - H LEU 68 far 0 40 0 - 7.8-8.8
HE22 GLN 107 - H ALA 116 far 0 78 0 - 9.6-10.5
H LEU 96 - H ALA 116 far 0 95 0 - 9.7-10.1
QD PHE 92 - H LEU 368 far 0 71 0 - 9.8-10.2
Violated in 0 structures by 0.00 A.
Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A):
2 out of 5 assignments used, quality = 1.00:
HA ALA 115 + H ALA 116 OK 99 100 100 99 3.4-3.5 3.6=85, 2.1/982=68...(10)
* HA ALA 116 + H ALA 116 OK 95 95 100 100 2.8-2.9 2.9=100
HA LEU 65 - H LEU 68 poor 17 53 100 32 3.1-3.7 2485/4.8=26, 2387/4.6=9
HA GLN 59 - H ALA 416 far 0 87 0 - 5.7-6.1
HA LEU 89 - H ALA 116 far 0 100 0 - 6.5-6.9
Violated in 0 structures by 0.00 A.
Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.41 A increased from 5.09 A):
1 out of 6 assignments used, quality = 0.76:
HA CYS 69 + H LEU 68 OK 76 78 100 97 5.3-5.4 3.0/959=97, 2554/3163=9
HD2 ARG 66 - H LEU 68 far 7 100 8 - 5.2-7.4
HB2 PHE 92 - H ALA 116 far 0 69 0 - 6.4-6.7
HB2 CYS 49 - H LEU 68 far 0 95 0 - 9.1-11.5
HB2 PHE 92 - H LEU 368 far 0 99 0 - 9.7-10.4
HD2 ARG 66 - H ALA 416 far 0 71 0 - 9.9-13.8
Violated in 0 structures by 0.00 A.
Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A):
2 out of 6 assignments used, quality = 1.00:
* QD2 LEU 68 + H LEU 68 OK 100 100 100 100 2.1-3.3 809/2.9=67, 2534=66...(14)
QG2 VAL 119 + H ALA 116 OK 27 65 58 73 4.0-6.0 1759/2.9=35, ~3959=18...(8)
HG LEU 65 - H LEU 68 far 0 99 0 - 4.8-7.1
QD2 LEU 87 - H LEU 368 far 0 60 0 - 7.8-8.3
HG LEU 65 - H ALA 416 far 0 70 0 - 8.9-11.4
Violated in 0 structures by 0.00 A.
Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.97 A increased from 3.74 A):
1 out of 2 assignments used, quality = 0.99:
* QD1 LEU 68 + H LEU 68 OK 99 99 100 100 2.1-3.9 2514=74, 2.1/970=63...(13)
Violated in 0 structures by 0.00 A.
Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.71 A increased from 3.49 A):
2 out of 7 assignments used, quality = 0.97:
* HB3 LEU 68 + H LEU 68 OK 90 90 100 100 2.4-3.6 3.8=90, 3.2/971=50...(11)
QB ALA 117 + H ALA 116 OK 67 68 100 98 4.1-4.2 1695/533=72, 1693=64...(9)
QB ALA 63 - H LEU 68 far 0 87 0 - 6.4-7.3
HG3 ARG 70 - H LEU 68 far 0 100 0 - 7.6-7.9
HB2 LEU 96 - H ALA 116 far 0 64 0 - 9.2-9.8
QB ALA 63 - H ALA 416 far 0 56 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.30 A increased from 3.11 A):
1 out of 10 assignments used, quality = 0.65:
QB GLU 67 + H LEU 68 OK 65 73 100 89 2.3-3.2 4.0=55, 3.3/963=44...(6)
QB GLU 114 - H ALA 116 far 0 59 0 - 4.2-4.4
HB3 PRO 58 - H ALA 416 far 0 48 0 - 5.1-5.3
HB2 PRO 112 - H ALA 116 far 0 72 0 - 5.4-5.8
HG2 PRO 109 - H ALA 116 far 0 69 0 - 5.6-6.8
QB GLN 59 - H ALA 416 far 0 65 0 - 6.9-7.2
HB2 LEU 118 - H ALA 116 far 0 48 0 - 6.9-7.0
QB GLU 85 - H LEU 368 far 0 71 0 - 9.0-10.1
QB GLU 85 - H ALA 116 far 0 44 0 - 9.3-10.0
HB2 PRO 112 - H LEU 368 far 0 100 0 - 9.5-10.1
Violated in 1 structures by 0.00 A.
Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 4.49 A increased from 3.78 A):
1 out of 10 assignments used, quality = 0.56:
* HG LEU 118 + H ALA 116 OK 56 64 100 87 4.1-4.3 3913/565=53, 1293/533=43...(5)
HB3 GLU 113 - H ALA 116 far 2 36 5 - 5.1-5.3
QB ARG 46 - H LEU 68 far 0 76 0 - 5.3-6.7
HB2 LEU 65 - H LEU 68 far 0 100 0 - 5.3-5.8
HB VAL 104 - H ALA 116 far 0 56 0 - 6.2-6.9
HB2 LEU 93 - H ALA 116 far 0 58 0 - 7.7-8.7
HG LEU 122 - H ALA 116 far 0 64 0 - 8.9-10.2
QB ARG 123 - H ALA 116 far 0 42 0 - 9.5-11.4
HB2 LEU 65 - H ALA 416 far 0 72 0 - 9.5-9.9
HB3 GLU 81 - H LEU 368 far 0 99 0 - 9.6-12.2
Violated in 0 structures by 0.00 A.
Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A):
1 out of 9 assignments used, quality = 0.64:
* HA GLU 113 + H ALA 116 OK 64 65 100 98 3.3-3.5 1623/981=66, 3.0/544=40...(12)
HA ARG 66 - H LEU 68 far 2 44 5 - 4.4-4.8
HD3 PRO 112 - H ALA 116 far 0 85 0 - 7.2-7.5
HD3 PRO 58 - H ALA 416 far 0 97 0 - 7.4-7.7
HA VAL 104 - H ALA 116 far 0 63 0 - 7.9-8.2
QA GLY 128 - H ALA 116 far 0 95 0 - 8.5-22.3
HA ARG 48 - H LEU 68 far 0 68 0 - 8.9-9.4
HA2 GLY 110 - H ALA 116 far 0 99 0 - 9.0-9.2
HA GLU 81 - H LEU 368 far 0 69 0 - 9.1-10.6
Violated in 0 structures by 0.00 A.
Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A):
1 out of 10 assignments used, quality = 0.39:
* QB GLU 67 + H LEU 68 OK 39 46 100 86 2.3-3.2 4.0=57, 3.3/217=31...(6)
QB GLU 114 - H ALA 116 far 0 90 0 - 4.2-4.4
HB3 PRO 58 - H ALA 416 far 0 76 0 - 5.1-5.3
HB2 PRO 112 - H ALA 116 far 0 100 0 - 5.4-5.8
HG2 PRO 109 - H ALA 116 far 0 99 0 - 5.6-6.8
QB GLN 59 - H ALA 416 far 0 96 0 - 6.9-7.2
HB2 LEU 118 - H ALA 116 far 0 76 0 - 6.9-7.0
QB GLU 85 - H LEU 368 far 0 44 0 - 9.0-10.1
QB GLU 85 - H ALA 116 far 0 71 0 - 9.3-10.0
HB2 PRO 112 - H LEU 368 far 0 72 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 5.06 A increased from 4.76 A):
1 out of 5 assignments used, quality = 1.00:
QD2 LEU 62 + H ALA 416 OK 100 100 100 100 4.3-4.9 8208/3.0=89, 2.1/978=89...(13)
QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.6-8.5
QD2 LEU 62 - H LEU 68 far 0 71 0 - 7.2-7.8
HB3 ARG 44 - H LEU 68 far 0 62 0 - 9.6-10.8
Violated in 0 structures by 0.00 A.
Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A):
1 out of 3 assignments used, quality = 0.96:
QD1 LEU 62 + H ALA 416 OK 96 96 100 100 3.3-3.5 1619/3.0=85, 3885/3.0=60...(14)
QD1 LEU 62 - H LEU 68 far 0 65 0 - 9.1-9.5
Violated in 0 structures by 0.00 A.
Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.94 A increased from 4.39 A):
1 out of 7 assignments used, quality = 0.90:
QD2 LEU 89 + H ALA 116 OK 90 90 100 99 4.8-4.9 1680/982=90, 1287/565=82...(5)
! QD1 LEU 65 - H LEU 68 far 2 72 3 - 5.2-6.3
QD1 LEU 87 - H LEU 368 far 0 62 0 - 6.2-6.7
QD1 LEU 65 - H ALA 416 far 0 100 0 - 7.2-7.8
QD1 LEU 84 - H LEU 368 far 0 62 0 - 8.0-8.9
QD2 LEU 45 - H LEU 68 far 0 46 0 - 9.2-11.2
Violated in 0 structures by 0.00 A.
Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A):
2 out of 6 assignments used, quality = 0.90:
QG2 VAL 119 + H ALA 116 OK 72 100 85 85 4.0-6.0 1759/2.9=44, 3977/964=30...(9)
* QD2 LEU 68 + H LEU 68 OK 66 66 100 100 2.1-3.3 809/2.9=73, 2534=66...(14)
HG LEU 65 - H LEU 68 far 0 72 0 - 4.8-7.1
QD2 LEU 87 - H LEU 368 far 0 51 0 - 7.8-8.3
HG LEU 65 - H ALA 416 far 0 100 0 - 8.9-11.4
Violated in 0 structures by 0.00 A.
Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A):
1 out of 4 assignments used, quality = 1.00:
* QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.2 3.0=97, 1294/533=42...(15)
HG3 GLN 91 - H LEU 368 far 0 38 0 - 7.7-8.7
HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.4-9.3
Violated in 0 structures by 0.00 A.
Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A):
1 out of 3 assignments used, quality = 0.99:
QB ALA 115 + H ALA 116 OK 99 100 100 100 2.9-3.0 1691=88, 3.1/565=50...(14)
HG LEU 62 - H ALA 416 far 0 99 0 - 4.6-5.5
Violated in 0 structures by 0.00 A.
Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A):
2 out of 7 assignments used, quality = 1.00:
QB ALA 117 + H ALA 116 OK 99 100 100 99 4.1-4.2 1695/533=73, 1693=65...(10)
* HB3 LEU 68 + H LEU 68 OK 68 68 100 100 2.4-3.6 3.8=90, 3.2/2514=36...(11)
QB ALA 63 - H LEU 68 far 0 44 0 - 6.4-7.3
HG3 ARG 70 - H LEU 68 far 0 71 0 - 7.6-7.9
HB2 LEU 96 - H ALA 116 far 0 83 0 - 9.2-9.8
QB ALA 63 - H ALA 416 far 0 71 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.77 A increased from 3.55 A):
1 out of 3 assignments used, quality = 0.95:
* HB2 CYS 69 + H CYS 69 OK 95 96 100 100 3.2-3.6 2552=84, 1.8/986=80...(7)
HB3 PHE 50 - H CYS 69 far 0 71 0 - 6.6-7.5
HD3 ARG 44 - H CYS 69 far 0 85 0 - 9.2-10.4
Violated in 0 structures by 0.00 A.
Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A):
1 out of 2 assignments used, quality = 0.98:
* HB3 CYS 69 + H CYS 69 OK 98 99 100 98 2.1-2.6 2545=71, 1.8/984=66...(8)
HG2 PRO 112 - H CYS 369 far 0 78 0 - 8.5-9.0
Violated in 0 structures by 0.00 A.
Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A):
1 out of 7 assignments used, quality = 0.56:
HB2 LEU 68 + H CYS 69 OK 56 57 100 97 2.4-3.5 4.6=55, 1.8/2526=54...(9)
QB GLU 67 - H CYS 69 far 0 97 0 - 4.4-5.3
QB GLN 71 - H CYS 69 far 0 99 0 - 5.0-5.8
HB3 GLN 64 - H CYS 69 far 0 99 0 - 7.1-8.7
QB GLU 85 - H CYS 369 far 0 97 0 - 8.3-8.9
QG GLU 90 - H CYS 369 far 0 99 0 - 8.4-11.6
QG GLU 90 - H CYS 69 far 0 99 0 - 9.3-10.9
Violated in 0 structures by 0.00 A.
Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A):
1 out of 2 assignments used, quality = 0.68:
* HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.5 3.6=100
HD3 ARG 70 - H ARG 70 far 0 78 0 - 4.8-5.5
Violated in 0 structures by 0.00 A.
Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A):
1 out of 4 assignments used, quality = 0.87:
* QB ARG 70 + H ARG 70 OK 87 89 100 98 2.2-2.3 3.4=79, 276/222=36...(13)
QG PRO 75 - H ARG 70 far 0 98 0 - 6.5-7.2
HB2 GLU 81 - H ARG 370 far 0 87 0 - 7.7-8.9
QB GLU 76 - H ARG 70 far 0 100 0 - 9.3-10.3
Violated in 0 structures by 0.00 A.
Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 5.03 A increased from 4.03 A):
2 out of 4 assignments used, quality = 1.00:
QD1 LEU 84 + H ARG 370 OK 100 100 100 100 4.9-5.4 2996/3.0=92, 2573/3.4=71...(8)
QD1 LEU 87 + H ARG 370 OK 96 100 100 96 4.4-4.9 2560/4.5=57, 2556/3.6=52...(6)
QD1 LEU 65 - H ARG 70 far 0 95 0 - 6.9-8.3
Violated in 0 structures by 0.00 A.
Peak 991 from n15no.peaks (0.96, 7.96, 118.73 ppm; 5.50 A increased from 4.65 A):
1 out of 3 assignments used, quality = 0.96:
QD2 LEU 68 + H ARG 70 OK 96 99 100 97 5.1-5.5 2535/194=76, 278/222=63...(4)
!?HB3 LEU 73 - H ARG 70 far 10 100 10 - 5.9-6.8
HG LEU 65 - H ARG 70 far 0 90 0 - 6.2-8.7
Violated in 0 structures by 0.00 A.
Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A):
1 out of 2 assignments used, quality = 0.97:
QG2 VAL 88 + H ARG 370 OK 97 100 100 97 4.0-4.8 8235/198=55, 2561/4.5=53...(5)
Violated in 1 structures by 0.01 A.
Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 5.50 A increased from 4.89 A):
2 out of 3 assignments used, quality = 0.99:
HB3 TRP 72 + H ARG 74 OK 99 100 100 99 5.3-5.7 750/290=89, 228/291=81...(4)
HD3 ARG 78 + H ARG 74 OK 21 100 60 36 5.0-7.8 2802/1739=27, 2801/4.6=10
HB2 ASP 37 - H ARG 74 far 0 71 0 - 8.3-9.7
Violated in 0 structures by 0.00 A.
Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A):
2 out of 4 assignments used, quality = 0.77:
HD3 PRO 75 + H ARG 74 OK 67 68 100 98 2.7-2.9 1.8/313=71, 2704=42...(12)
QD ARG 74 + H ARG 74 OK 30 98 33 93 3.6-4.6 3.3/996=48, 2653/3.0=42...(6)
HD2 ARG 70 - H ARG 74 far 0 73 0 - 4.2-5.6
HD2 ARG 44 - H ARG 74 far 0 81 0 - 9.9-11.0
Violated in 0 structures by 0.00 A.
Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.51 A increased from 4.01 A):
2 out of 5 assignments used, quality = 1.00:
QG PRO 75 + H ARG 74 OK 98 98 100 99 4.5-4.7 2.2/313=92, 2.2/2704=82...(4)
QB ARG 70 + H ARG 74 OK 89 89 100 100 4.2-4.5 2.5/314=82, 2.5/997=78...(7)
QB GLU 76 - H ARG 74 far 0 100 0 - 6.3-7.1
QB GLN 82 - H ARG 74 far 0 100 0 - 7.4-8.3
HB2 GLU 81 - H ARG 374 far 0 87 0 - 8.2-9.8
Violated in 0 structures by 0.00 A.
Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A):
1 out of 10 assignments used, quality = 0.58:
HB3 ARG 74 + H ARG 74 OK 58 63 100 93 3.6-4.0 4.1=68, 4.8/313=33...(7)
HG2 ARG 70 - H ARG 74 far 0 71 0 - 4.2-4.7
HG2 ARG 78 - H ARG 74 far 0 100 0 - 4.6-6.9
QB LEU 84 - H ARG 374 far 0 93 0 - 5.1-6.1
QE MET 83 - H ARG 74 far 0 100 0 - 5.9-6.6
QD LYS 80 - H ARG 374 far 0 63 0 - 6.8-8.8
HB2 LEU 86 - H ARG 74 far 0 100 0 - 7.1-7.8
QE MET 83 - H ARG 374 far 0 100 0 - 8.5-9.5
QD LYS 80 - H ARG 74 far 0 63 0 - 9.9-12.0
Violated in 19 structures by 0.34 A.
Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A):
1 out of 4 assignments used, quality = 0.84:
HG3 ARG 70 + H ARG 74 OK 84 90 100 92 2.8-3.1 1.8/3659=36, 4.1/314=31...(10)
?HB3 LEU 73 - H ARG 74 poor 14 56 100 25 2.8-3.7 2682/313=10...(3)
HB3 ARG 78 - H ARG 74 far 0 90 0 - 5.5-6.0
HB3 LEU 68 - H ARG 74 far 0 60 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A):
2 out of 2 assignments used, quality = 1.00:
HB2 LEU 73 + H ARG 74 OK 99 99 100 100 2.2-3.0 4.6=79, 1.8/999=71...(9)
?HB3 LEU 73 + H ARG 74 OK 83 91 100 91 2.8-3.7 752/290=39, 235/3.5=37...(7)
Violated in 0 structures by 0.00 A.
Peak 999 from n15no.peaks (0.96, 8.35, 112.81 ppm; 4.53 A):
1 out of 2 assignments used, quality = 1.00:
?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 2.8-3.7 753/290=90, 2649/3.5=84...(9)
QD2 LEU 68 - H ARG 74 far 0 99 0 - 8.1-8.9
Violated in 0 structures by 0.00 A.
Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A):
1 out of 2 assignments used, quality = 1.00:
QD2 LEU 73 + H ARG 74 OK 100 100 100 100 4.4-4.8 4.9=93, 1783/3.5=81...(9)
QD2 LEU 73 - H ARG 374 far 0 100 0 - 9.2-10.5
Violated in 0 structures by 0.00 A.
Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A):
1 out of 4 assignments used, quality = 0.99:
QD1 LEU 73 + H ARG 74 OK 99 99 100 100 3.7-4.6 4.9=88, 2.1/1001=74...(8)
?HB3 LEU 73 - H ARG 74 poor 16 39 100 41 2.8-3.7 237/3.5=13, 755/290=12...(6)
HB3 ARG 44 - H ARG 74 far 0 81 0 - 8.2-9.8
QD1 LEU 73 - H ARG 374 far 0 99 0 - 8.3-10.0
Violated in 0 structures by 0.00 A.
Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A):
3 out of 6 assignments used, quality = 0.98:
?HB3 LEU 73 + H ARG 74 OK 84 97 100 87 2.8-3.7 236/3.5=29, 2680/2704=29...(7)
HG LEU 73 + H ARG 74 OK 64 73 90 98 4.0-5.0 2.1/1001=56, 3.0/999=54...(8)
QD1 LEU 84 + H ARG 374 OK 60 63 100 95 3.6-4.2 8315/2704=38, 3026=37...(9)
QD1 LEU 87 - H ARG 374 far 0 63 0 - 6.3-7.2
QD1 LEU 84 - H ARG 74 far 0 63 0 - 8.3-9.2
QD1 LEU 87 - H ARG 74 far 0 63 0 - 9.6-10.7
Violated in 0 structures by 0.00 A.
Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A):
2 out of 5 assignments used, quality = 0.90:
QG2 VAL 77 + H ARG 74 OK 88 100 100 88 4.8-4.9 1739=63, 1735/313=45...(4)
?HB3 LEU 73 + H ARG 74 OK 21 100 100 21 2.8-3.7 2681/2704=21
QD2 LEU 86 - H ARG 74 far 0 100 0 - 5.9-7.3
QG1 VAL 77 - H ARG 74 far 0 96 0 - 6.9-7.4
QD2 LEU 86 - H ARG 374 far 0 100 0 - 9.5-12.0
Violated in 0 structures by 0.00 A.
Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A):
1 out of 1 assignment used, quality = 0.97:
* HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.3-3.2 1.8/1011=71, 2737=69...(10)
Violated in 0 structures by 0.00 A.
Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A):
2 out of 4 assignments used, quality = 0.98:
QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.3-3.5 1741=82, 1737/294=68...(13)
QG1 VAL 77 + H GLU 76 OK 52 100 53 100 4.5-5.7 2.1/1741=66, 3.9/294=59...(9)
QD2 LEU 86 - H GLU 76 far 0 99 0 - 8.7-9.5
Violated in 0 structures by 0.00 A.
Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.39 A increased from 5.08 A):
1 out of 4 assignments used, quality = 0.98:
QD1 LEU 84 + H GLU 376 OK 98 99 100 99 4.9-5.2 3007/3.6=77...(6)
?HB3 LEU 73 - H GLU 76 far 10 96 10 - 5.8-6.6
QD1 LEU 84 - H GLU 76 far 0 99 0 - 8.7-9.4
QD1 LEU 87 - H GLU 376 far 0 99 0 - 9.2-10.4
Violated in 0 structures by 0.00 A.
Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 5.15 A increased from 4.58 A):
3 out of 4 assignments used, quality = 1.00:
HB3 LYS 80 + H GLU 376 OK 94 96 100 99 5.1-5.5 1.8/1014=98, 2849/1008=40
HB3 ARG 78 + H GLU 76 OK 85 87 100 98 4.8-5.2 4.1/296=72, 1729/1741=71...(5)
HG3 ARG 70 + H GLU 76 OK 67 87 100 78 4.9-5.6 2682/310=42, 2604/305=41
Violated in 0 structures by 0.00 A.
Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A):
2 out of 6 assignments used, quality = 0.94:
* QB GLU 76 + H GLU 76 OK 84 85 100 99 2.1-2.8 3.4=88, 2.5/1005=42...(10)
QG PRO 75 + H GLU 76 OK 61 76 100 81 2.4-2.9 2.2/310=39, 2.2/311=38...(6)
HB2 GLU 81 - H GLU 376 far 0 100 0 - 7.1-8.7
QB GLN 82 - H GLU 76 far 0 97 0 - 7.6-8.1
QG PRO 75 - H GLU 376 far 0 76 0 - 9.3-10.4
QB GLN 82 - H GLU 376 far 0 97 0 - 9.5-9.9
Violated in 0 structures by 0.00 A.
Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.32 A increased from 4.06 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLU 76 + H GLU 76 OK 100 100 100 100 1.9-4.2 1.8/1005=82, 2741=79...(9)
Violated in 0 structures by 0.00 A.
Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 4.36 A increased from 3.87 A):
2 out of 6 assignments used, quality = 0.95:
HB3 ARG 74 + H GLU 76 OK 90 100 100 90 3.6-4.6 2672/296=50, 4.8/310=42...(4)
QE MET 83 + H GLU 76 OK 56 76 100 73 4.3-4.4 1643/3.6=50, 1647/296=40
HG2 ARG 78 - H GLU 76 far 0 63 0 - 5.1-6.9
HG LEU 84 - H GLU 376 far 0 78 0 - 6.2-7.2
QE MET 83 - H GLU 376 far 0 76 0 - 6.5-7.5
HG LEU 86 - H GLU 76 far 0 98 0 - 9.5-11.1
Violated in 0 structures by 0.00 A.
Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 4.10 A increased from 3.86 A):
1 out of 1 assignment used, quality = 0.77:
HB2 LYS 80 + H GLU 376 OK 77 100 100 77 3.7-4.1 2696/4.0=59...(3)
Violated in 3 structures by 0.01 A.
Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A):
1 out of 1 assignment used, quality = 0.57:
HG2 GLU 76 + H VAL 77 OK 57 57 100 99 2.7-3.0 2.5/1017=72, 2779/3.9=63...(7)
Violated in 0 structures by 0.00 A.
Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.70 A increased from 3.49 A):
1 out of 4 assignments used, quality = 0.98:
* HB VAL 77 + H VAL 77 OK 98 98 100 100 3.2-3.7 2774=86, 2.1/1737=81...(9)
HB2 MET 83 - H VAL 77 far 0 83 0 - 8.0-8.7
HB2 MET 83 - H VAL 377 far 0 83 0 - 8.4-9.1
HG3 GLU 81 - H VAL 377 far 0 83 0 - 9.9-12.7
Violated in 1 structures by 0.00 A.
Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.92 A increased from 3.69 A):
1 out of 6 assignments used, quality = 0.99:
QB GLU 76 + H VAL 77 OK 99 100 100 100 3.6-3.8 4.0=92, 3.4/294=63...(7)
QG PRO 75 - H VAL 77 far 0 98 0 - 4.7-4.9
QB GLN 82 - H VAL 77 far 0 100 0 - 6.5-6.9
QB ARG 70 - H VAL 77 far 0 89 0 - 8.4-8.9
QG PRO 75 - H VAL 377 far 0 98 0 - 9.5-10.4
HB2 GLU 81 - H VAL 377 far 0 87 0 - 9.6-11.2
Violated in 0 structures by 0.00 A.
Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 4.31 A increased from 3.63 A):
2 out of 8 assignments used, quality = 0.87:
HG2 ARG 78 + H VAL 77 OK 73 83 90 98 3.9-5.1 1730/1737=80...(5)
QE MET 83 + H VAL 77 OK 52 71 100 73 3.8-4.2 1645/1019=49, 1647/295=47
QD LYS 80 - H VAL 377 lone 0 99 33 0 4.5-6.5
QD LYS 80 - H VAL 77 far 0 99 0 - 7.2-9.1
HG2 ARG 70 - H VAL 77 far 0 100 0 - 7.5-8.3
QE MET 83 - H VAL 377 far 0 71 0 - 7.7-8.7
QB LEU 84 - H VAL 377 far 0 99 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A):
1 out of 3 assignments used, quality = 0.95:
HB3 ARG 78 + H VAL 77 OK 95 100 100 96 3.8-4.0 1026/295=69...(6)
HG3 ARG 70 - H VAL 77 far 0 100 0 - 6.8-7.4
Violated in 4 structures by 0.00 A.
Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 5.16 A increased from 4.59 A):
1 out of 3 assignments used, quality = 1.00:
* HD2 ARG 78 + H ARG 78 OK 100 100 100 100 4.5-5.0 1.8/1021=84, 4.0/1026=80...(12)
HE2 LYS 80 - H ARG 78 far 0 93 0 - 6.0-8.9
HE2 LYS 80 - H ARG 378 far 0 93 0 - 7.5-9.3
Violated in 0 structures by 0.00 A.
Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.04 A increased from 4.74 A):
1 out of 2 assignments used, quality = 1.00:
* HD3 ARG 78 + H ARG 78 OK 100 100 100 100 4.7-5.2 4.0/1026=78, 1.8/1020=78...(10)
HB2 ASP 37 - H ARG 78 far 0 71 0 - 9.5-11.0
Violated in 2 structures by 0.01 A.
Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 5.27 A increased from 4.69 A):
1 out of 2 assignments used, quality = 0.94:
HG2 MET 83 + H ARG 78 OK 94 100 95 99 4.4-5.9 3.4/1647=77, 2946/4.1=70...(6)
HG2 MET 83 - H ARG 378 far 0 100 0 - 8.6-10.9
Violated in 2 structures by 0.06 A.
Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.91 A increased from 4.62 A):
1 out of 2 assignments used, quality = 0.96:
* HG2 GLU 76 + H ARG 78 OK 96 100 100 97 4.5-4.7 2737/296=59, 2779/4.3=57...(5)
HG2 GLU 81 - H ARG 78 far 0 68 0 - 9.3-11.3
Violated in 0 structures by 0.00 A.
Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A):
1 out of 1 assignment used, quality = 0.99:
HB VAL 77 + H ARG 78 OK 99 100 100 99 3.5-4.1 2759=84, 2.1/1027=76...(7)
Violated in 4 structures by 0.08 A.
Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A):
2 out of 9 assignments used, quality = 0.93:
* HG2 ARG 78 + H ARG 78 OK 81 83 100 98 2.6-3.5 1730/1027=47...(12)
QE MET 83 + H ARG 78 OK 64 71 100 90 2.9-3.5 1647=46, 1645/1026=34...(10)
QD LYS 80 - H ARG 378 far 0 99 0 - 5.4-7.4
QD LYS 80 - H ARG 78 far 0 99 0 - 6.8-8.7
QE MET 83 - H ARG 378 far 0 71 0 - 7.9-8.8
HG2 ARG 70 - H ARG 78 far 0 100 0 - 8.4-9.1
QB LEU 84 - H ARG 378 far 0 99 0 - 9.4-10.0
HB2 LEU 86 - H ARG 78 far 0 90 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A):
1 out of 5 assignments used, quality = 0.99:
* HB3 ARG 78 + H ARG 78 OK 99 100 100 99 2.2-2.5 4.1=63, 1645/1647=46...(14)
HG3 ARG 70 - H ARG 78 far 0 100 0 - 7.5-8.1
HB3 LYS 80 - H ARG 378 far 0 68 0 - 8.2-9.1
HB3 LYS 80 - H ARG 78 far 0 68 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A):
1 out of 4 assignments used, quality = 1.00:
QG2 VAL 77 + H ARG 78 OK 100 100 100 100 2.0-2.2 1738=84, 1737/295=57...(16)
QG1 VAL 77 - H ARG 78 poor 19 96 20 - 3.3-4.2
QD2 LEU 86 - H ARG 78 far 0 100 0 - 6.6-8.0
Violated in 0 structures by 0.00 A.
Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A):
2 out of 4 assignments used, quality = 1.00:
QG2 VAL 77 + H VAL 77 OK 99 100 100 100 1.9-2.1 1737=87, 2.1/1016=44...(17)
* QG1 VAL 77 + H VAL 77 OK 75 96 80 98 3.2-3.9 2.1/1737=58, 2763=46...(11)
QD2 LEU 86 - H VAL 77 far 0 100 0 - 8.0-9.0
Violated in 0 structures by 0.00 A.
Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A):
2 out of 3 assignments used, quality = 1.00:
HD2 ARG 78 + H SER 79 OK 100 100 100 100 3.0-4.4 4.0/1035=67, 1.8/1030=67...(13)
HE2 LYS 80 + H SER 79 OK 21 93 25 89 4.9-6.4 1039/4.7=40, 2877/3.0=35...(9)
HE2 LYS 80 - H SER 379 far 0 93 0 - 9.1-11.6
Violated in 0 structures by 0.00 A.
Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 5.13 A increased from 4.56 A):
1 out of 2 assignments used, quality = 0.96:
HD3 ARG 78 + H SER 79 OK 96 96 100 100 3.4-5.1 4.0/1035=78, 1.8/1029=75...(10)
QB PRO 40 - H SER 79 far 0 73 0 - 8.1-9.0
Violated in 0 structures by 0.00 A.
Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A):
1 out of 1 assignment used, quality = 0.48:
QG GLN 82 + H SER 79 OK 48 63 100 77 1.9-3.3 1056/322=43, 2934=40...(4)
Violated in 0 structures by 0.00 A.
Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A):
0 out of 1 assignment used, quality = 0.00:
HG2 GLU 76 - H SER 79 far 0 57 0 - 8.9-9.2
Violated in 20 structures by 5.50 A.
Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A):
0 out of 3 assignments used, quality = 0.00:
HB2 LYS 80 - H SER 79 far 0 81 0 - 7.2-7.5
HB2 LYS 80 - H SER 379 far 0 81 0 - 9.1-10.5
QB ARG 66 - H SER 379 far 0 98 0 - 10.0-11.0
Violated in 20 structures by 3.42 A.
Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A):
2 out of 8 assignments used, quality = 0.96:
QE MET 83 + H SER 79 OK 93 97 100 96 2.1-3.1 1645/1035=44...(11)
HG2 ARG 78 + H SER 79 OK 49 99 50 99 3.9-4.7 3.0/1035=56, 3.8/328=50...(9)
QD LYS 80 - H SER 79 far 0 81 0 - 5.6-7.2
QD LYS 80 - H SER 379 far 0 81 0 - 7.0-9.5
QB LEU 84 - H SER 79 far 0 99 0 - 7.9-8.7
QE MET 83 - H SER 379 far 0 97 0 - 8.2-9.0
HB2 LEU 86 - H SER 79 far 0 100 0 - 8.7-9.2
Violated in 0 structures by 0.00 A.
Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A):
1 out of 3 assignments used, quality = 0.85:
HB3 ARG 78 + H SER 79 OK 85 87 100 98 3.1-3.4 3.0/328=60, 4.7=46...(10)
HB3 LYS 80 - H SER 79 far 0 96 0 - 6.5-6.8
Violated in 0 structures by 0.00 A.
Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 5.50 A increased from 4.86 A):
2 out of 4 assignments used, quality = 0.98:
QG2 VAL 77 + H SER 79 OK 96 96 100 100 5.5-5.7 2766=94, 1729/1035=82...(7)
QD2 LEU 86 + H SER 79 OK 47 99 88 54 5.1-6.6 2808/1029=28...(3)
QG1 VAL 77 - H SER 79 poor 20 100 20 - 5.6-7.4
Violated in 0 structures by 0.00 A.
Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A):
1 out of 2 assignments used, quality = 0.99:
* HE3 LYS 80 + H LYS 80 OK 99 99 100 100 2.0-3.6 1.8/1039=83, 2895=64...(14)
HE3 LYS 80 - H LYS 380 far 0 99 0 - 6.5-9.5
Violated in 0 structures by 0.00 A.
Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A):
1 out of 3 assignments used, quality = 1.00:
* HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-2.8 1.8/1037=75, 285/3.0=63...(17)
HE2 LYS 80 - H LYS 380 far 0 100 0 - 7.0-10.5
HD2 ARG 78 - H LYS 80 far 0 87 0 - 7.3-8.1
Violated in 0 structures by 0.00 A.
Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A):
2 out of 9 assignments used, quality = 0.99:
* QD LYS 80 + H LYS 80 OK 93 93 100 100 1.8-3.7 284/3.0=67, 2.5/1039=60...(13)
QE MET 83 + H LYS 80 OK 86 87 100 98 2.7-3.0 1639/3.0=73, 1650=41...(9)
QD LYS 80 - H LYS 380 far 0 93 0 - 5.7-8.2
QE MET 83 - H LYS 380 far 0 87 0 - 6.2-7.1
QB LEU 84 - H LYS 80 far 0 100 0 - 7.4-8.3
HG2 ARG 70 - H LYS 380 far 0 97 0 - 7.6-8.9
HG2 ARG 78 - H LYS 80 far 0 95 0 - 8.2-8.5
Violated in 0 structures by 0.00 A.
Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A):
1 out of 4 assignments used, quality = 1.00:
* HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-3.8 730/3.0=82, 5.3=73...(10)
HG3 LYS 80 - H LYS 380 far 0 100 0 - 7.5-10.6
Violated in 0 structures by 0.00 A.
Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A):
1 out of 6 assignments used, quality = 0.96:
* HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.2-2.8 4.1=100
HB3 ARG 78 - H LYS 80 far 0 87 0 - 6.2-6.5
HG3 ARG 70 - H LYS 380 far 0 87 0 - 8.7-9.9
HB3 ARG 78 - H LYS 380 far 0 87 0 - 9.7-10.3
Violated in 0 structures by 0.00 A.
Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A):
1 out of 2 assignments used, quality = 0.99:
* HB2 LYS 80 + H LYS 80 OK 99 99 100 100 3.5-3.6 4.1=100
HB2 LYS 80 - H LYS 380 far 0 99 0 - 8.6-10.6
Violated in 0 structures by 0.00 A.
Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A):
1 out of 5 assignments used, quality = 0.81:
HE2 LYS 80 + H GLU 81 OK 81 81 100 100 3.5-5.0 2.5/2896=69, 5.0/1049=63...(12)
HD2 ARG 78 - H GLU 81 far 0 100 0 - 7.5-8.4
HD3 ARG 66 - H GLU 381 far 0 78 0 - 7.8-10.6
HD2 ARG 66 - H GLU 381 far 0 60 0 - 8.3-10.7
HE2 LYS 80 - H GLU 381 far 0 81 0 - 8.8-12.8
Violated in 0 structures by 0.00 A.
Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 5.12 A increased from 4.55 A):
1 out of 5 assignments used, quality = 0.99:
* QD1 LEU 84 + H GLU 81 OK 99 100 100 99 4.6-5.1 2861/3.6=73, 1080/337=59...(6)
QD1 LEU 87 - H GLU 81 far 0 100 0 - 8.3-9.6
QD1 LEU 84 - H GLU 381 far 0 100 0 - 8.9-9.6
Violated in 0 structures by 0.00 A.
Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.92 A increased from 4.38 A):
1 out of 4 assignments used, quality = 0.99:
HG3 LYS 80 + H GLU 81 OK 99 99 100 100 3.7-4.8 3.0/1049=89, 3.0/1048=86...(7)
HG3 LYS 80 - H GLU 381 far 0 99 0 - 9.8-13.0
Violated in 0 structures by 0.00 A.
Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A):
1 out of 6 assignments used, quality = 0.95:
HB3 LYS 80 + H GLU 81 OK 95 96 100 99 2.1-2.4 1.8/1049=80, 4.5=57...(8)
HG3 ARG 70 - H GLU 381 far 0 87 0 - 7.0-7.8
HB3 ARG 78 - H GLU 81 far 0 87 0 - 7.4-7.9
HB3 ARG 78 - H GLU 381 far 0 87 0 - 9.8-10.9
Violated in 0 structures by 0.00 A.
Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.50 A increased from 3.11 A):
1 out of 1 assignment used, quality = 0.80:
HB2 LYS 80 + H GLU 81 OK 80 83 100 96 2.9-3.5 1.8/1048=66, 4.5=47...(7)
Violated in 4 structures by 0.00 A.
Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A):
1 out of 6 assignments used, quality = 0.83:
* HB2 GLU 81 + H GLU 81 OK 83 87 100 95 2.6-3.2 1.8/2920=48, 3.9=48...(9)
QG PRO 75 - H GLU 381 far 7 98 8 - 3.7-4.4
QB GLN 82 - H GLU 81 far 0 100 0 - 4.2-4.9
QB GLU 76 - H GLU 381 far 0 100 0 - 6.0-6.8
QB ARG 70 - H GLU 381 far 0 89 0 - 6.4-7.2
QG PRO 75 - H GLU 81 far 0 98 0 - 9.7-10.2
Violated in 1 structures by 0.01 A.
Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A):
1 out of 3 assignments used, quality = 0.82:
* HG3 GLU 81 + H GLU 81 OK 82 83 100 99 1.9-3.7 3.0/1050=65, 1.8/2912=59...(8)
HB2 MET 83 - H GLU 81 far 0 83 0 - 5.0-5.7
HB2 MET 83 - H GLU 381 far 0 83 0 - 9.1-10.5
Violated in 1 structures by 0.00 A.
Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A):
2 out of 2 assignments used, quality = 0.95:
* HG2 GLU 81 + H GLU 81 OK 94 99 95 100 2.0-4.4 1.8/1051=75, 2912=69...(9)
QG GLN 82 + H GLU 81 OK 21 83 43 60 3.9-5.4 4.3/335=42, 4.8/336=27
Violated in 1 structures by 0.00 A.
Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A):
1 out of 1 assignment used, quality = 0.96:
* HA GLU 81 + H GLN 82 OK 96 96 100 100 3.4-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.50 A increased from 5.09 A):
1 out of 3 assignments used, quality = 0.92:
* HE2 LYS 80 + H GLN 82 OK 92 95 100 97 5.3-5.5 2871/1060=63...(8)
HD2 ARG 66 - H GLN 382 far 0 100 0 - 8.7-10.4
HE2 LYS 80 - H GLN 382 far 0 95 0 - 9.2-12.8
Violated in 1 structures by 0.00 A.
Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A):
0 out of 1 assignment used, quality = 0.00:
QB PRO 40 - H GLN 82 far 0 100 0 - 9.8-10.6
Violated in 20 structures by 5.50 A.
Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.42 A increased from 3.22 A):
1 out of 1 assignment used, quality = 0.72:
* QG GLN 82 + H GLN 82 OK 72 81 100 89 2.0-3.4 1348/2.9=52, 4.3=50...(4)
Violated in 1 structures by 0.00 A.
Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A):
0 out of 1 assignment used, quality = 0.00:
HG2 GLU 85 - H GLN 82 far 0 85 0 - 6.0-6.6
Violated in 20 structures by 2.89 A.
Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A):
2 out of 3 assignments used, quality = 0.99:
HG3 GLU 81 + H GLN 82 OK 98 99 100 99 2.2-3.6 2914=76, 3.0/1062=56...(6)
HB2 MET 83 + H GLN 82 OK 28 99 35 81 4.3-4.7 4.1/347=49, 2977/1646=36...(4)
HB2 MET 83 - H GLN 382 far 0 99 0 - 8.7-10.1
Violated in 0 structures by 0.00 A.
Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A):
0 out of 1 assignment used, quality = 0.00:
HB2 ARG 74 - H GLN 82 far 0 92 0 - 9.6-11.3
Violated in 20 structures by 6.64 A.
Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.74 A increased from 4.22 A):
1 out of 5 assignments used, quality = 0.90:
HB3 LYS 80 + H GLN 82 OK 90 96 100 94 4.4-4.6 1048/335=73, 3.0/2905=60
HB3 ARG 78 - H GLN 82 far 0 87 0 - 5.5-6.1
HG3 ARG 70 - H GLN 382 far 0 87 0 - 8.3-9.1
Violated in 0 structures by 0.00 A.
Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A):
0 out of 5 assignments used, quality = 0.00:
HB3 MET 83 - H GLN 82 far 0 89 0 - 5.8-6.2
! HG2 LYS 80 - H GLN 82 far 0 71 0 - 6.5-6.7
HB3 MET 83 - H GLN 382 far 0 89 0 - 8.1-9.1
Violated in 20 structures by 1.10 A.
Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.93 A increased from 3.50 A):
1 out of 5 assignments used, quality = 0.58:
HB3 GLU 81 + H GLN 82 OK 58 60 100 97 3.3-3.8 4.5=65, 3.0/2914=54...(5)
QG PRO 75 - H GLN 382 far 0 87 0 - 4.8-5.4
QB ARG 70 - H GLN 382 far 0 97 0 - 7.3-8.0
QB GLU 76 - H GLN 382 far 0 78 0 - 8.1-8.8
QG PRO 75 - H GLN 82 far 0 87 0 - 8.8-9.3
Violated in 0 structures by 0.00 A.
Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A):
1 out of 3 assignments used, quality = 0.95:
* HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 3.5-4.1 3.5=100
HB3 LEU 62 - HE21 GLN 391 far 0 78 0 - 9.3-11.7
QG2 THR 56 - HE21 GLN 391 far 0 98 0 - 9.6-11.3
Violated in 0 structures by 0.00 A.
Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A):
1 out of 5 assignments used, quality = 0.97:
QB ALA 95 + HE21 GLN 91 OK 97 99 100 98 3.0-3.6 1719/1.7=82, 1720=65...(7)
QG ARG 48 - HE21 GLN 391 far 5 100 5 - 4.1-6.3
QG ARG 46 - HE21 GLN 391 far 0 63 0 - 8.6-9.6
QG ARG 66 - HE21 GLN 391 far 0 63 0 - 8.9-11.1
QB ALA 43 - HE21 GLN 391 far 0 97 0 - 9.5-10.6
Violated in 0 structures by 0.00 A.
Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A):
1 out of 2 assignments used, quality = 0.99:
* HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.2-3.6 3.5=100
HG LEU 87 - HE21 GLN 91 far 0 78 0 - 7.7-11.5
Violated in 0 structures by 0.00 A.
Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A):
0 out of 4 assignments used, quality = 0.00:
HA LEU 73 - H MET 83 far 0 71 0 - 6.0-7.2
QD ARG 74 - H MET 83 far 0 92 0 - 8.8-10.7
HD2 ARG 70 - H MET 383 far 0 87 0 - 9.1-11.0
HA LEU 73 - H MET 383 far 0 71 0 - 9.7-10.3
Violated in 20 structures by 1.21 A.
Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A):
2 out of 5 assignments used, quality = 0.99:
* HD2 ARG 78 + H MET 83 OK 97 100 100 98 3.6-4.9 4.0/1077=57...(6)
HE2 LYS 80 + H MET 83 OK 54 93 68 86 4.8-6.4 1044/350=46, 285/2903=45...(6)
HE2 LYS 80 - H MET 383 far 0 93 0 - 7.9-11.3
HD3 ARG 66 - H MET 383 far 0 60 0 - 8.6-11.5
HD2 ARG 66 - H MET 383 far 0 78 0 - 9.3-11.3
Violated in 0 structures by 0.00 A.
Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A):
1 out of 3 assignments used, quality = 0.98:
* HG2 MET 83 + H MET 83 OK 98 100 100 98 2.2-3.7 2984=56, 3.4/1070=48...(12)
HG2 MET 83 - H MET 383 far 0 100 0 - 5.7-8.3
HB2 CYS 69 - H MET 383 far 0 100 0 - 8.7-10.1
Violated in 2 structures by 0.03 A.
Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A):
0 out of 1 assignment used, quality = 0.00:
HB VAL 77 - H MET 83 far 0 100 0 - 9.5-11.1
Violated in 20 structures by 6.81 A.
Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A):
1 out of 11 assignments used, quality = 0.85:
* QE MET 83 + H MET 83 OK 85 87 100 98 2.3-3.3 1648=54, 3.4/1068=45...(13)
QB LEU 84 - H MET 83 far 0 100 0 - 4.8-5.3
QD LYS 80 - H MET 83 far 0 93 0 - 4.9-6.1
HG2 ARG 78 - H MET 83 far 0 95 0 - 5.9-6.8
HB2 LEU 86 - H MET 83 far 0 98 0 - 6.3-7.5
QE MET 83 - H MET 383 far 0 87 0 - 6.5-7.5
HG2 ARG 70 - H MET 383 far 0 97 0 - 6.5-8.2
QD LYS 80 - H MET 383 far 0 93 0 - 6.7-9.3
QB LEU 84 - H MET 383 far 0 100 0 - 8.7-9.6
Violated in 1 structures by 0.00 A.
Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 5.50 A increased from 4.98 A):
1 out of 2 assignments used, quality = 0.89:
QD2 LEU 73 + H MET 83 OK 89 93 95 100 5.1-6.0 1784/3.0=91...(9)
QD2 LEU 73 - H MET 383 far 0 93 0 - 6.6-8.1
Violated in 3 structures by 0.03 A.
Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.50 A increased from 5.16 A):
1 out of 4 assignments used, quality = 0.93:
QD1 LEU 73 + H MET 383 OK 93 99 98 97 5.4-6.0 1081/353=69...(6)
?HB3 LEU 73 - H MET 83 poor 19 39 50 - 5.2-6.6
QD1 LEU 73 - H MET 83 far 10 99 10 - 4.6-7.2
Violated in 20 structures by 0.35 A.
Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A):
1 out of 6 assignments used, quality = 0.98:
QD1 LEU 84 + H MET 83 OK 98 99 100 99 3.0-3.7 3025/348=71, 3004/4.1=58...(9)
QD1 LEU 84 - H MET 383 far 0 99 0 - 5.8-6.6
QD1 LEU 87 - H MET 83 far 0 99 0 - 6.2-7.6
QD1 LEU 87 - H MET 383 far 0 99 0 - 8.6-9.7
Violated in 0 structures by 0.00 A.
Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A):
0 out of 2 assignments used, quality = 0.00:
?HB3 LEU 73 - H MET 83 far 2 100 3 - 5.2-6.6
Violated in 20 structures by 0.93 A.
Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A):
0 out of 4 assignments used, quality = 0.00:
?HB3 LEU 73 - H MET 83 far 2 91 3 - 5.2-6.6
HB2 LEU 73 - H MET 83 far 0 93 0 - 6.7-8.4
HB2 LEU 73 - H MET 383 far 0 93 0 - 7.4-8.5
Violated in 20 structures by 0.65 A.
Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 4.94 A increased from 3.95 A):
1 out of 5 assignments used, quality = 0.97:
* HB3 ARG 78 + H MET 83 OK 97 97 100 99 4.1-4.8 1645/1648=81...(6)
?HB3 LEU 73 - H MET 83 far 1 57 3 - 5.2-6.6
HG3 ARG 70 - H MET 383 far 0 97 0 - 7.7-9.2
HB3 ARG 78 - H MET 383 far 0 97 0 - 9.7-10.1
Violated in 0 structures by 0.00 A.
Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A):
1 out of 3 assignments used, quality = 0.92:
HB2 MET 83 + H LEU 84 OK 92 95 100 97 2.5-2.8 2987=49, 1.8/2985=48...(12)
HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.5-6.7
HB2 MET 83 - H LEU 384 far 0 95 0 - 6.5-7.8
Violated in 0 structures by 0.00 A.
Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.93 A increased from 2.76 A):
1 out of 13 assignments used, quality = 0.98:
* QB LEU 84 + H LEU 84 OK 98 99 100 99 2.3-2.9 3013=73, 2.5/1080=46...(14)
QE MET 83 - H LEU 84 far 0 97 0 - 4.6-5.2
HG2 ARG 70 - H LEU 384 far 0 87 0 - 5.3-6.3
HB2 LEU 86 - H LEU 84 far 0 100 0 - 5.9-7.1
QD LYS 80 - H LEU 84 far 0 81 0 - 6.3-7.3
QE MET 83 - H LEU 384 far 0 97 0 - 6.7-7.6
HG2 ARG 78 - H LEU 84 far 0 99 0 - 8.2-9.0
QD LYS 80 - H LEU 384 far 0 81 0 - 8.4-10.7
QB LEU 84 - H LEU 384 far 0 99 0 - 8.7-9.6
HB2 LEU 86 - H LEU 384 far 0 100 0 - 9.0-10.8
HG2 ARG 78 - H LEU 384 far 0 99 0 - 10.0-11.8
Violated in 0 structures by 0.00 A.
Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A):
1 out of 7 assignments used, quality = 1.00:
* QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.7-2.2 3025=99, 2.5/1079=68...(17)
QD1 LEU 87 - H LEU 84 far 0 100 0 - 4.2-5.4
QD1 LEU 84 - H LEU 384 far 0 100 0 - 6.1-6.8
QD1 LEU 87 - H LEU 384 far 0 100 0 - 7.8-8.9
QD1 LEU 65 - H LEU 384 far 0 95 0 - 9.3-11.1
Violated in 0 structures by 0.00 A.
Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A):
1 out of 5 assignments used, quality = 0.99:
QD1 LEU 73 + H LEU 384 OK 99 99 100 100 3.6-3.9 2997/3025=89...(22)
QD1 LEU 73 - H LEU 84 far 10 99 10 - 4.5-6.9
?HB3 LEU 73 - H LEU 384 far 6 39 15 - 5.3-5.9
QD2 LEU 62 - H LEU 384 far 0 96 0 - 9.5-10.2
Violated in 0 structures by 0.00 A.
Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A):
2 out of 2 assignments used, quality = 0.97:
QD2 LEU 73 + H LEU 84 OK 88 99 90 100 4.9-6.0 1784/3.5=83, 1101/361=65...(8)
QD2 LEU 73 + H LEU 384 OK 74 99 75 100 5.1-6.2 3067/3025=88...(18)
Violated in 1 structures by 0.01 A.
Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A):
0 out of 3 assignments used, quality = 0.00:
HG3 GLU 81 - H GLU 85 far 0 65 0 - 4.5-7.0
HB2 MET 83 - H GLU 85 far 0 65 0 - 5.0-5.3
HB2 MET 83 - H GLU 385 far 0 65 0 - 8.9-10.2
Violated in 20 structures by 1.67 A.
Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A):
0 out of 3 assignments used, quality = 0.00:
HB VAL 88 - H GLU 85 far 0 95 0 - 4.6-6.2
HB2 LEU 87 - H GLU 85 far 0 98 0 - 6.0-7.6
HB2 LEU 87 - H GLU 385 far 0 98 0 - 8.7-9.2
Violated in 20 structures by 1.57 A.
Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.37 A increased from 3.17 A):
1 out of 2 assignments used, quality = 0.70:
* HG2 GLU 85 + H GLU 85 OK 70 78 100 89 2.8-3.3 326/2.9=43, 3040=40...(5)
HG2 GLU 81 - H GLU 85 far 2 100 3 - 3.8-7.2
Violated in 0 structures by 0.00 A.
Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A):
0 out of 7 assignments used, quality = 0.00:
HB2 GLU 81 - H GLU 85 far 0 97 0 - 4.8-6.0
QB GLN 82 - H GLU 85 far 0 100 0 - 4.9-5.3
QB ARG 70 - H GLU 385 far 0 73 0 - 4.9-6.0
QG PRO 75 - H GLU 385 far 0 90 0 - 5.7-6.1
HB2 GLU 113 - H GLU 85 far 0 93 0 - 9.5-10.4
QB GLU 76 - H GLU 385 far 0 96 0 - 9.9-10.7
QG PRO 75 - H GLU 85 far 0 90 0 - 10.0-10.4
Violated in 20 structures by 0.98 A.
Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A):
1 out of 10 assignments used, quality = 0.89:
QB LEU 84 + H GLU 85 OK 89 93 100 96 2.1-2.6 3012=58, 1079/354=48...(9)
HB2 LEU 86 - H GLU 85 far 0 100 0 - 5.9-6.4
HG2 ARG 70 - H GLU 385 far 0 71 0 - 6.0-6.9
QE MET 83 - H GLU 85 far 0 100 0 - 6.2-6.8
QD LYS 80 - H GLU 85 far 0 63 0 - 8.4-8.9
QE MET 83 - H GLU 385 far 0 100 0 - 8.9-9.8
HG2 ARG 78 - H GLU 85 far 0 100 0 - 9.1-9.8
HB2 LEU 62 - H GLU 385 far 0 89 0 - 9.8-10.6
Violated in 0 structures by 0.00 A.
Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A):
1 out of 6 assignments used, quality = 0.94:
HB3 LEU 86 + H GLU 85 OK 94 96 100 98 4.5-5.4 1096/360=85, 3.2/1090=70...(4)
HB3 LEU 65 - H GLU 385 far 0 76 0 - 7.7-11.2
HB3 LEU 89 - H GLU 85 far 0 99 0 - 8.1-8.5
HB3 LEU 62 - H GLU 385 far 0 96 0 - 8.2-8.8
Violated in 2 structures by 0.02 A.
Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A):
1 out of 3 assignments used, quality = 0.96:
* QG2 VAL 88 + H GLU 85 OK 96 100 100 96 3.3-4.2 3151/2.9=81, ~3032=50...(5)
Violated in 0 structures by 0.00 A.
Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.97 A increased from 4.42 A):
1 out of 5 assignments used, quality = 0.92:
QD2 LEU 86 + H GLU 85 OK 92 100 95 96 4.2-5.8 3077/360=81, 3.2/1088=61
! QG1 VAL 88 - H GLU 85 far 11 90 13 - 5.3-5.8
QD2 LEU 86 - H GLU 385 far 0 100 0 - 8.3-11.9
Violated in 2 structures by 0.06 A.
Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.18 A increased from 3.93 A):
2 out of 8 assignments used, quality = 1.00:
QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.8-4.0 3024=97, 2.5/1087=87...(8)
QD1 LEU 87 + H GLU 85 OK 87 100 90 96 4.1-4.8 3123/3.5=66...(5)
QD1 LEU 65 - H GLU 385 far 0 95 0 - 7.6-9.4
QD1 LEU 84 - H GLU 385 far 0 100 0 - 7.9-8.6
QD1 LEU 87 - H GLU 385 far 0 100 0 - 8.9-9.7
QD2 LEU 89 - H GLU 85 far 0 100 0 - 9.2-9.4
Violated in 0 structures by 0.00 A.
Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 4.71 A increased from 3.77 A):
2 out of 3 assignments used, quality = 0.80:
* HB VAL 88 + H LEU 86 OK 71 99 90 80 4.4-6.2 1117/362=68...(3)
HB2 LEU 87 + H LEU 86 OK 30 100 30 99 4.5-5.9 1110/359=78, 3107/362=54...(10)
HB2 LEU 87 - H LEU 386 far 0 100 0 - 7.4-7.8
Violated in 1 structures by 0.01 A.
Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A):
0 out of 4 assignments used, quality = 0.00:
HB2 MET 83 - H LEU 86 far 0 95 0 - 5.5-5.9
HG3 GLU 81 - H LEU 86 far 0 95 0 - 6.6-9.1
HG3 GLU 113 - H LEU 86 far 0 89 0 - 7.4-9.7
HB2 MET 83 - H LEU 386 far 0 95 0 - 8.8-9.9
Violated in 20 structures by 1.74 A.
Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A):
0 out of 4 assignments used, quality = 0.00:
QB GLN 82 - H LEU 86 far 0 89 0 - 4.8-5.6
QB ARG 70 - H LEU 386 far 0 100 0 - 7.1-8.1
QG PRO 75 - H LEU 386 far 0 100 0 - 7.2-7.5
QG PRO 75 - H LEU 86 far 0 100 0 - 9.2-9.6
Violated in 20 structures by 1.03 A.
Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.65 A increased from 2.92 A):
4 out of 9 assignments used, quality = 0.96:
* HB2 LEU 86 + H LEU 86 OK 87 87 100 100 3.2-3.6 4.0=78, 1.8/1096=74...(15)
HG LEU 86 + H LEU 86 OK 47 76 63 100 2.0-4.4 2.1/3077=69, 3.0/1096=56...(13)
HG LEU 87 + H LEU 86 OK 27 68 48 84 3.5-6.4 1118/362=31, 5.2/359=30...(9)
QB LEU 84 + H LEU 86 OK 24 65 38 96 4.1-4.4 1087/360=48, 2.5/383=48...(9)
QE MET 83 - H LEU 86 far 0 98 0 - 6.3-7.1
HG2 ARG 78 - H LEU 86 far 0 93 0 - 8.0-8.7
HG LEU 87 - H LEU 386 far 0 68 0 - 8.4-9.1
QB LEU 84 - H LEU 386 far 0 65 0 - 8.8-10.2
QE MET 83 - H LEU 386 far 0 98 0 - 9.4-10.3
Violated in 0 structures by 0.00 A.
Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A):
1 out of 7 assignments used, quality = 0.96:
* HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.1-2.7 4.0=78, 3.2/3077=53...(16)
HB3 LEU 89 - H LEU 86 far 0 99 0 - 6.1-6.7
HB3 LEU 65 - H LEU 386 far 0 76 0 - 7.9-11.9
HB3 LEU 62 - H LEU 386 far 0 96 0 - 9.0-9.6
HB3 LEU 86 - H LEU 386 far 0 96 0 - 9.8-10.7
Violated in 0 structures by 0.00 A.
Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 5.50 A increased from 4.56 A):
2 out of 5 assignments used, quality = 1.00:
QD2 LEU 87 + H LEU 86 OK 99 99 100 100 4.7-6.0 3114/3009=85, 4.9/359=76...(9)
QD2 LEU 87 + H LEU 386 OK 76 99 100 77 5.3-5.7 1106/363=43...(6)
?HB3 LEU 73 - H LEU 86 far 5 100 5 - 5.9-7.4
HG LEU 65 - H LEU 386 far 0 92 0 - 9.0-12.0
Violated in 0 structures by 0.00 A.
Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A):
1 out of 6 assignments used, quality = 1.00:
* QD2 LEU 86 + H LEU 86 OK 100 100 100 100 2.3-3.8 3077=100, 827/3.0=70...(13)
QG1 VAL 88 - H LEU 86 far 0 90 0 - 4.9-5.8
QD2 LEU 86 - H LEU 386 far 0 100 0 - 7.8-11.7
QG2 VAL 77 - H LEU 86 far 0 100 0 - 9.5-10.0
Violated in 1 structures by 0.01 A.
Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 4.20 A increased from 3.73 A):
1 out of 4 assignments used, quality = 0.97:
* QD1 LEU 86 + H LEU 86 OK 97 97 100 100 3.3-4.0 2.1/3077=85, 4.6=74...(15)
QD1 LEU 86 - H LEU 386 far 0 97 0 - 8.8-10.3
Violated in 0 structures by 0.00 A.
Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.50 A increased from 5.17 A):
2 out of 6 assignments used, quality = 0.98:
QD1 LEU 73 + H LEU 386 OK 97 99 100 98 5.0-5.6 2997/3023=67...(7)
QD1 LEU 73 + H LEU 86 OK 40 99 40 100 4.7-6.4 2.1/1101=98, 2972/382=58...(5)
?HB3 LEU 73 - H LEU 86 far 2 40 5 - 5.9-7.4
QD2 LEU 62 - H LEU 386 far 0 100 0 - 7.6-8.2
HB3 ARG 44 - H LEU 86 far 0 99 0 - 9.2-10.7
Violated in 0 structures by 0.00 A.
Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A):
1 out of 2 assignments used, quality = 1.00:
QD2 LEU 73 + H LEU 86 OK 100 100 100 100 3.8-4.6 1782/4.0=58...(13)
QD2 LEU 73 - H LEU 386 far 0 100 0 - 6.3-7.4
Violated in 3 structures by 0.05 A.
Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A):
1 out of 2 assignments used, quality = 1.00:
QD2 LEU 73 + H LEU 87 OK 100 100 100 100 3.0-3.6 1788=82, 1101/359=65...(12)
QD2 LEU 73 - H LEU 387 far 0 100 0 - 5.2-6.0
Violated in 0 structures by 0.00 A.
Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A):
2 out of 6 assignments used, quality = 1.00:
QD1 LEU 73 + H LEU 387 OK 100 100 100 100 4.2-4.6 8277/3096=65...(10)
QD1 LEU 73 + H LEU 87 OK 93 100 98 96 4.0-5.3 2.1/1102=83, 1927=43...(5)
QD2 LEU 62 - H LEU 387 far 0 100 0 - 7.8-8.3
HB3 ARG 44 - H LEU 87 far 0 93 0 - 8.4-9.8
Violated in 0 structures by 0.00 A.
Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A):
1 out of 8 assignments used, quality = 0.99:
* QD1 LEU 87 + H LEU 87 OK 99 99 100 100 2.1-3.1 3096=75, 3.2/1110=49...(11)
QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.7-5.2
QD1 LEU 87 - H LEU 387 far 0 99 0 - 5.7-6.2
QD1 LEU 84 - H LEU 387 far 0 99 0 - 6.3-6.9
QD1 LEU 65 - H LEU 387 far 0 83 0 - 7.2-9.3
QD2 LEU 89 - H LEU 87 far 0 100 0 - 7.3-7.6
Violated in 0 structures by 0.00 A.
Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.56 A increased from 4.06 A):
1 out of 5 assignments used, quality = 0.99:
QD2 LEU 86 + H LEU 87 OK 99 99 100 100 2.2-4.6 827/3.6=82, 3077/359=75...(7)
QG1 VAL 88 - H LEU 87 far 8 76 10 - 5.0-5.8
QD2 LEU 86 - H LEU 387 far 0 99 0 - 6.3-10.3
Violated in 1 structures by 0.00 A.
Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A):
2 out of 5 assignments used, quality = 1.00:
* QD2 LEU 87 + H LEU 87 OK 100 100 100 100 3.4-4.2 2.1/1104=74, 3.2/1110=55...(12)
QD2 LEU 87 + H LEU 387 OK 94 100 98 97 3.4-3.8 847/2.9=63, 3091=43...(14)
HG LEU 65 - H LEU 387 far 0 78 0 - 8.3-11.5
Violated in 0 structures by 0.00 A.
Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.75 A increased from 4.23 A):
1 out of 4 assignments used, quality = 0.82:
QG2 VAL 88 + H LEU 87 OK 82 87 100 94 3.2-4.5 1121/369=71, 4.2/366=54...(6)
QG2 VAL 88 - H LEU 387 far 0 87 0 - 8.3-9.0
Violated in 0 structures by 0.00 A.
Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A):
1 out of 7 assignments used, quality = 1.00:
* HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.3-3.0 3083=75, 1.8/3084=72...(9)
HB3 LEU 89 - H LEU 87 far 0 100 0 - 5.9-6.4
HB3 LEU 65 - H LEU 387 far 0 90 0 - 7.7-11.4
HB3 LEU 86 - H LEU 387 far 0 100 0 - 8.1-9.0
HB3 LEU 62 - H LEU 387 far 0 85 0 - 9.6-10.4
Violated in 0 structures by 0.00 A.
Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.65 A increased from 3.07 A):
3 out of 12 assignments used, quality = 0.97:
HB2 LEU 86 + H LEU 87 OK 86 87 100 99 2.6-3.7 1.8/1108=62, 3084=58...(7)
HG LEU 87 + H LEU 87 OK 68 68 100 99 1.8-4.2 2.1/1104=72, 3.0/1110=56...(12)
HG LEU 86 + H LEU 87 OK 26 76 35 98 2.4-4.9 3.0/1108=49, 2.1/1105=47...(8)
QB LEU 84 - H LEU 87 far 0 65 0 - 4.4-4.9
HG LEU 87 - H LEU 387 far 0 68 0 - 6.1-6.7
QE MET 83 - H LEU 87 far 0 98 0 - 7.4-8.4
QB LEU 84 - H LEU 387 far 0 65 0 - 7.5-8.9
HB2 LEU 86 - H LEU 387 far 0 87 0 - 8.2-10.3
HG LEU 86 - H LEU 387 far 0 76 0 - 8.9-11.2
HG2 ARG 78 - H LEU 87 far 0 93 0 - 9.2-10.4
QB ARG 48 - H LEU 87 far 0 100 0 - 9.3-10.8
QE MET 83 - H LEU 387 far 0 98 0 - 9.5-10.3
Violated in 0 structures by 0.00 A.
Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.58 A increased from 3.37 A):
1 out of 3 assignments used, quality = 0.98:
* HB2 LEU 87 + H LEU 87 OK 98 100 100 99 2.1-3.4 4.1=68, 3.2/1104=54...(12)
HB VAL 88 - H LEU 87 far 0 100 0 - 4.4-5.8
HB2 LEU 87 - H LEU 387 far 0 100 0 - 4.9-5.6
Violated in 0 structures by 0.00 A.
Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A):
1 out of 3 assignments used, quality = 0.99:
* QB ALA 95 + H ALA 95 OK 99 100 100 99 2.0-2.2 3.0=92, 3.7/445=32...(14)
QG ARG 48 - H ALA 395 far 0 100 0 - 7.1-9.4
QG ARG 48 - H ALA 95 far 0 100 0 - 9.6-11.7
Violated in 0 structures by 0.00 A.
Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 5.06 A increased from 4.77 A):
1 out of 1 assignment used, quality = 0.99:
QD2 LEU 96 + H ALA 95 OK 99 99 100 100 3.7-5.1 2.1/1113=81...(10)
Violated in 1 structures by 0.00 A.
Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.84 A increased from 4.56 A):
1 out of 1 assignment used, quality = 0.81:
QD1 LEU 96 + H ALA 95 OK 81 81 100 100 4.2-4.9 2.1/1112=71, 4.7/445=66...(14)
Violated in 1 structures by 0.00 A.
Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A):
1 out of 1 assignment used, quality = 1.00:
QB TYR 52 + H ALA 395 OK 100 100 100 100 4.0-4.3 1713/3.1=87, ~8175=57...(8)
Violated in 0 structures by 0.00 A.
Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A):
2 out of 2 assignments used, quality = 0.84:
HG2 PRO 112 + H VAL 88 OK 76 78 100 97 3.9-4.6 1129/401=60...(9)
HB3 CYS 69 + H VAL 388 OK 32 99 38 86 4.6-5.2 2557/3161=57...(3)
Violated in 0 structures by 0.00 A.
Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A):
1 out of 3 assignments used, quality = 0.95:
* HB VAL 88 + H VAL 88 OK 95 99 100 96 2.2-3.3 2.1/1121=59, 4.0=48...(10)
HB2 LEU 87 - H VAL 88 far 17 100 18 - 3.6-4.3
HB2 LEU 87 - H VAL 388 far 0 100 0 - 6.1-6.9
Violated in 1 structures by 0.01 A.
Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A):
1 out of 8 assignments used, quality = 0.95:
HG LEU 87 + H VAL 88 OK 95 96 100 100 2.5-3.6 2.1/1123=66, 3.0/1119=52...(12)
HG LEU 86 - H VAL 88 far 0 98 0 - 4.6-6.6
HG3 PRO 112 - H VAL 88 far 0 71 0 - 5.6-6.4
HG LEU 84 - H VAL 88 far 0 78 0 - 6.4-7.3
HG LEU 87 - H VAL 388 far 0 96 0 - 7.6-8.3
QE MET 83 - H VAL 88 far 0 76 0 - 9.0-9.9
QB ARG 48 - H VAL 388 far 0 93 0 - 9.6-10.5
QB ARG 48 - H VAL 88 far 0 93 0 - 9.8-11.3
Violated in 0 structures by 0.00 A.
Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 4.05 A increased from 3.82 A):
1 out of 5 assignments used, quality = 0.71:
HB3 LEU 87 + H VAL 88 OK 71 71 100 100 3.4-4.3 1.8/3107=69, 4.7=66...(8)
HB3 LEU 87 - H VAL 388 far 0 71 0 - 5.9-7.4
HG LEU 89 - H VAL 88 far 0 89 0 - 6.8-7.3
Violated in 5 structures by 0.06 A.
Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.83 A increased from 4.55 A):
2 out of 7 assignments used, quality = 0.99:
HB3 LEU 89 + H VAL 88 OK 94 99 100 94 5.0-5.4 1131/401=78, 1146/367=55...(5)
HB3 LEU 86 + H VAL 88 OK 88 100 98 90 4.6-5.0 1108/369=70, 4.0/362=61
HB3 LEU 65 - H VAL 388 far 7 97 8 - 5.2-9.0
HB3 LEU 62 - H VAL 388 far 0 71 0 - 7.6-8.3
HB3 LEU 86 - H VAL 388 far 0 100 0 - 9.2-10.5
Violated in 0 structures by 0.00 A.
Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A):
1 out of 4 assignments used, quality = 1.00:
* QG2 VAL 88 + H VAL 88 OK 100 100 100 100 1.7-2.8 3161=88, 2.1/1117=68...(12)
QG2 VAL 88 - H VAL 388 far 0 100 0 - 9.8-10.6
Violated in 0 structures by 0.00 A.
Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.94 A increased from 3.71 A):
1 out of 6 assignments used, quality = 1.00:
* QG1 VAL 88 + H VAL 88 OK 100 100 100 100 3.1-3.7 4.1=89, 2.1/1117=88...(13)
QD2 LEU 86 - H VAL 88 far 2 81 3 - 4.0-5.8
QD2 LEU 86 - H VAL 388 far 0 81 0 - 7.2-11.2
QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.1-8.5
Violated in 0 structures by 0.00 A.
Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A):
1 out of 8 assignments used, quality = 1.00:
QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.9-2.2 2.1/1118=73, 3098=61...(16)
QD1 LEU 65 - H VAL 388 far 0 95 0 - 5.0-7.2
QD1 LEU 84 - H VAL 88 far 0 100 0 - 5.6-6.1
QD2 LEU 89 - H VAL 88 far 0 100 0 - 6.2-6.5
QD1 LEU 87 - H VAL 388 far 0 100 0 - 7.2-7.7
QD1 LEU 84 - H VAL 388 far 0 100 0 - 8.3-9.0
Violated in 0 structures by 0.00 A.
Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A):
1 out of 6 assignments used, quality = 0.97:
QD1 LEU 73 + H VAL 388 OK 97 100 98 99 4.5-5.4 8277/3098=60...(10)
QD2 LEU 62 - H VAL 388 far 0 100 0 - 5.8-6.3
QD1 LEU 73 - H VAL 88 far 0 100 0 - 6.0-7.3
HB3 ARG 44 - H VAL 88 far 0 93 0 - 9.8-11.0
Violated in 1 structures by 0.01 A.
Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A):
1 out of 2 assignments used, quality = 0.58:
* HG2 PRO 112 + H LEU 89 OK 58 60 100 97 3.1-3.5 1.8/3813=50, 2.3/470=49...(11)
HB3 CYS 69 - H LEU 389 far 0 100 0 - 6.6-7.2
Violated in 0 structures by 0.00 A.
Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A):
1 out of 6 assignments used, quality = 0.73:
HB VAL 88 + H LEU 89 OK 73 100 90 81 2.8-4.3 1117/401=42, 4.4=41...(4)
QG GLU 99 - H GLN 101 far 0 75 0 - 4.2-4.9
HB2 LEU 87 - H LEU 89 far 0 100 0 - 5.5-5.7
HB2 LEU 87 - H LEU 389 far 0 100 0 - 7.5-8.6
QG GLU 125 - H GLN 101 far 0 68 0 - 8.4-14.7
QB GLN 107 - H GLN 101 far 0 58 0 - 9.0-9.4
Violated in 1 structures by 0.05 A.
Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A):
1 out of 5 assignments used, quality = 0.99:
* HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.5-2.7 4.0=70, 1146/404=40...(14)
HB3 LEU 65 - H LEU 389 far 0 97 0 - 5.4-8.9
HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.4-6.1
HB3 LEU 62 - H LEU 389 far 0 71 0 - 7.2-7.8
Violated in 0 structures by 0.00 A.
Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 4.40 A increased from 3.70 A):
1 out of 8 assignments used, quality = 0.45:
* QD1 LEU 87 + H LEU 89 OK 45 63 100 72 4.1-4.3 4.9/366=39, 3098/401=33...(4)
QD1 LEU 65 - H LEU 389 far 14 93 15 - 4.6-6.8
QD1 LEU 84 - H LEU 89 far 0 63 0 - 7.8-8.3
QD1 LEU 87 - H LEU 389 far 0 63 0 - 7.9-8.6
HG LEU 73 - H LEU 89 far 0 73 0 - 8.3-9.4
HG LEU 73 - H LEU 389 far 0 73 0 - 9.7-11.3
QD1 LEU 84 - H LEU 389 far 0 63 0 - 9.8-10.4
Violated in 0 structures by 0.00 A.
Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.42 A increased from 5.10 A):
1 out of 5 assignments used, quality = 1.00:
QD2 LEU 62 + H LEU 389 OK 100 100 100 100 4.8-5.3 8196/4.2=88, 3177/3.0=80...(8)
QD1 LEU 73 - H LEU 389 far 0 100 0 - 6.7-7.5
QD1 LEU 73 - H LEU 89 far 0 100 0 - 7.4-8.4
HB3 ARG 44 - H LEU 89 far 0 93 0 - 8.7-9.5
Violated in 0 structures by 0.00 A.
Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A):
1 out of 6 assignments used, quality = 0.97:
* HB2 GLN 101 + H GLN 101 OK 97 99 100 98 2.1-2.2 1.8/1135=64, 3535=46...(19)
HG3 GLN 101 - H GLN 101 far 0 97 0 - 4.4-4.7
QB GLU 99 - H GLN 101 far 0 87 0 - 4.9-5.4
HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.4-5.5
HB2 GLU 125 - H GLN 101 far 0 100 0 - 9.0-16.3
HB3 PRO 58 - H GLN 401 far 0 97 0 - 9.1-9.5
Violated in 0 structures by 0.00 A.
Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A):
1 out of 11 assignments used, quality = 0.69:
* HB3 GLN 101 + H GLN 101 OK 69 71 100 98 2.8-2.9 1.8/1134=72, 4.1=44...(14)
HG LEU 93 - H LEU 89 far 0 64 0 - 5.8-9.1
HB VAL 104 - H GLN 101 far 0 97 0 - 5.9-6.3
HB3 PRO 98 - H GLN 101 far 0 95 0 - 6.2-6.5
HB2 ARG 103 - H GLN 101 far 0 83 0 - 6.4-6.6
HG LEU 93 - H GLN 101 far 0 81 0 - 6.5-9.2
HB2 LEU 65 - H LEU 389 far 0 46 0 - 6.5-8.0
QB ARG 123 - H GLN 101 far 0 100 0 - 7.2-9.2
QB GLN 82 - H LEU 89 far 0 60 0 - 9.0-10.0
QB ARG 70 - H LEU 389 far 0 87 0 - 9.2-10.0
HB2 PRO 109 - H LEU 89 far 0 75 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A):
1 out of 10 assignments used, quality = 0.98:
HB ILE 100 + H GLN 101 OK 98 100 100 98 2.3-2.6 3494=59, 235/454=56...(12)
HG3 PRO 112 - H LEU 89 far 0 86 0 - 4.6-5.1
HG LEU 87 - H LEU 89 far 0 84 0 - 4.9-5.4
HG LEU 86 - H LEU 89 far 0 81 0 - 6.0-7.1
HG2 ARG 103 - H GLN 101 far 0 90 0 - 6.4-6.7
HG2 GLN 91 - H LEU 89 far 0 64 0 - 7.3-7.8
HG2 ARG 123 - H GLN 101 far 0 100 0 - 7.5-10.5
HG LEU 87 - H LEU 389 far 0 84 0 - 8.4-10.0
HG LEU 84 - H LEU 89 far 0 87 0 - 9.0-10.0
HB3 ARG 124 - H GLN 101 far 0 87 0 - 9.3-15.2
Violated in 0 structures by 0.00 A.
Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A):
1 out of 5 assignments used, quality = 0.62:
* HB2 LEU 96 + H GLN 101 OK 62 63 100 99 2.9-3.7 3.2/1140=44...(17)
HG12 ILE 100 - H GLN 101 far 0 100 0 - 4.6-5.1
HB3 LEU 122 - H GLN 101 far 0 100 0 - 6.9-8.5
QG ARG 66 - H LEU 389 far 0 68 0 - 7.8-8.6
Violated in 0 structures by 0.00 A.
Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 4.38 A increased from 3.89 A):
2 out of 4 assignments used, quality = 0.92:
QG2 VAL 88 + H LEU 89 OK 83 83 100 100 2.9-4.2 4.2=100
QG1 VAL 119 + H GLN 101 OK 53 65 90 89 4.6-5.0 1610/1677=66...(4)
QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.6-10.0
Violated in 0 structures by 0.00 A.
Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A):
4 out of 13 assignments used, quality = 1.00:
QG2 ILE 100 + H GLN 101 OK 98 98 100 100 2.7-2.9 2.1/1136=63, 1677=52...(20)
QQG VAL 104 + H GLN 101 OK 76 85 98 92 3.5-3.8 3591/1140=27...(13)
QG1 VAL 88 + H LEU 89 OK 68 74 100 92 2.4-3.3 2.1/1130=47, 4.2=46...(11)
HB3 LEU 96 + H GLN 101 OK 58 60 100 97 2.3-3.1 1.8/1137=55, 3.2/1140=31...(17)
QD1 ILE 100 - H GLN 101 far 0 97 0 - 4.2-4.2
QD2 LEU 122 - H GLN 101 far 0 76 0 - 4.7-7.5
QD2 LEU 86 - H LEU 89 far 0 87 0 - 4.7-5.6
QD1 LEU 122 - H GLN 101 far 0 78 0 - 5.0-6.2
QQG VAL 104 - H LEU 89 far 0 68 0 - 7.8-8.3
QD2 LEU 86 - H LEU 389 far 0 87 0 - 9.0-13.0
QD2 LEU 118 - H GLN 101 far 0 73 0 - 9.4-9.7
QD2 LEU 118 - H LEU 89 far 0 58 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A):
1 out of 3 assignments used, quality = 1.00:
* QD1 LEU 96 + H GLN 101 OK 100 100 100 100 3.8-3.9 3358=81, 3331/2.9=77...(26)
QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.5-8.8
Violated in 0 structures by 0.00 A.
Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A):
1 out of 2 assignments used, quality = 0.92:
* QD2 LEU 96 + H GLN 101 OK 92 92 100 100 4.5-5.0 2.1/1140=89, 3.2/1137=86...(23)
QD2 LEU 96 - H LEU 89 far 0 75 0 - 8.8-10.0
Violated in 0 structures by 0.00 A.
Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A):
0 out of 2 assignments used, quality = 0.00:
HA CYS 69 - H GLU 90 far 0 68 0 - 9.7-10.3
HA CYS 69 - H GLU 390 far 0 68 0 - 9.8-10.3
Violated in 20 structures by 3.85 A.
Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A):
1 out of 3 assignments used, quality = 0.94:
* QB GLU 90 + H GLU 90 OK 94 100 100 94 2.0-2.2 3.4=85, 1157/403=36...(6)
QB GLU 90 - H GLU 390 far 0 100 0 - 6.6-8.0
HG2 GLU 113 - H GLU 90 far 0 99 0 - 9.4-10.4
Violated in 0 structures by 0.00 A.
Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A):
1 out of 2 assignments used, quality = 0.93:
HB2 LEU 89 + H GLU 90 OK 93 100 100 93 2.2-2.5 1.8/1146=58, 4.6=42...(8)
HG3 GLU 85 - H GLU 90 far 0 98 0 - 9.2-9.8
Violated in 0 structures by 0.00 A.
Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 4.67 A increased from 3.93 A):
1 out of 2 assignments used, quality = 0.97:
HG LEU 89 + H GLU 90 OK 97 97 100 100 2.8-4.5 3.0/1144=85, 3.0/1146=76...(7)
HG3 PRO 109 - H GLU 90 far 0 65 0 - 7.4-8.5
Violated in 0 structures by 0.00 A.
Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A):
1 out of 4 assignments used, quality = 0.99:
HB3 LEU 89 + H GLU 90 OK 99 99 100 99 3.7-3.9 1.8/1144=87, 4.6=63...(7)
HB3 LEU 86 - H GLU 90 far 0 100 0 - 6.8-7.8
HB3 LEU 65 - H GLU 390 far 0 97 0 - 7.0-9.8
HB3 LEU 62 - H GLU 390 far 0 71 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A):
0 out of 3 assignments used, quality = 0.00:
QD1 LEU 65 - H GLU 390 far 0 63 0 - 5.3-7.4
QD2 LEU 93 - H GLU 90 far 0 90 0 - 5.5-6.7
HG LEU 73 - H GLU 90 far 0 97 0 - 9.1-9.5
Violated in 20 structures by 1.71 A.
Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.88 A increased from 4.33 A):
1 out of 3 assignments used, quality = 0.35:
QD1 LEU 93 + H GLU 90 OK 35 89 100 40 4.4-4.7 ~3277=25, 3.2/3280=14
HG LEU 65 - H GLU 390 far 0 68 0 - 6.6-9.8
QD1 LEU 118 - H GLU 90 far 0 83 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 5.50 A increased from 4.79 A):
1 out of 4 assignments used, quality = 0.99:
QD PHE 92 + H GLN 91 OK 99 100 100 99 5.5-5.8 2.7/1158=89, 4.6/413=78...(5)
H LEU 96 - H GLN 91 far 0 85 0 - 8.0-8.3
H PHE 50 - H GLN 391 far 0 81 0 - 8.3-8.8
HZ PHE 92 - H GLN 91 far 0 73 0 - 9.7-9.9
Violated in 20 structures by 0.18 A.
Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A):
1 out of 3 assignments used, quality = 0.86:
HZ PHE 47 + H GLN 391 OK 86 87 100 99 3.3-3.7 85=73, 288/3.3=59...(10)
H LEU 86 - H GLN 91 far 0 99 0 - 8.4-8.6
HZ PHE 47 - H GLN 91 far 0 87 0 - 9.9-11.1
Violated in 0 structures by 0.00 A.
Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A):
1 out of 5 assignments used, quality = 0.95:
* HA GLN 91 + H GLN 91 OK 95 95 100 100 2.9-2.9 3.0=100
HA PHE 92 - H GLN 91 far 0 97 0 - 5.1-5.2
HA PRO 112 - H GLN 91 far 0 100 0 - 5.9-6.3
HB3 SER 111 - H GLN 91 far 0 97 0 - 9.2-10.5
HA GLN 91 - H GLN 391 far 0 95 0 - 9.3-10.8
Violated in 0 structures by 0.00 A.
Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A):
0 out of 1 assignment used, quality = 0.00:
HA LEU 86 - H GLN 91 far 0 93 0 - 7.5-7.9
Violated in 20 structures by 3.47 A.
Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A):
1 out of 3 assignments used, quality = 1.00:
QD2 LEU 65 + H GLN 391 OK 100 100 100 100 4.0-4.5 1171/420=59, 3217/3.3=58...(11)
HG2 ARG 44 - H GLN 91 far 0 98 0 - 8.5-9.2
HG2 ARG 44 - H GLN 391 far 0 98 0 - 9.7-10.7
Violated in 3 structures by 0.03 A.
Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 5.08 A increased from 4.06 A):
3 out of 5 assignments used, quality = 1.00:
QD1 LEU 65 + H GLN 391 OK 96 99 98 100 3.7-5.6 2.1/1153=84, 2401/420=72...(9)
* QD1 LEU 87 + H GLN 91 OK 89 99 100 90 4.1-5.3 292/85=58, 3218/3.4=28...(8)
QD2 LEU 89 + H GLN 91 OK 78 98 100 80 4.4-5.4 3185/1158=55...(3)
QD1 LEU 87 - H GLN 391 far 0 99 0 - 8.1-9.1
QD1 LEU 84 - H GLN 91 far 0 99 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.48 A increased from 4.21 A):
1 out of 3 assignments used, quality = 0.63:
* HG3 GLN 91 + H GLN 91 OK 63 95 100 67 3.9-4.3 5.2=65, 3215/1154=4
HB3 LEU 62 - H GLN 391 far 0 78 0 - 8.7-9.3
HG3 GLN 91 - H GLN 391 far 0 95 0 - 9.3-10.8
Violated in 0 structures by 0.00 A.
Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A):
0 out of 4 assignments used, quality = 0.00:
HG LEU 89 - H GLN 91 far 0 100 0 - 4.8-6.5
QB LEU 84 - H GLN 91 far 0 65 0 - 8.2-8.7
HG3 PRO 109 - H GLN 91 far 0 83 0 - 9.0-9.7
HB2 LEU 62 - H GLN 391 far 0 73 0 - 10.0-10.3
Violated in 20 structures by 2.27 A.
Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A):
1 out of 4 assignments used, quality = 0.84:
QB GLU 90 + H GLN 91 OK 84 98 100 86 2.8-3.6 4.0=64, 1143/403=45...(4)
QB GLU 90 - H GLN 391 far 0 98 0 - 6.1-7.4
HB3 CYS 69 - H GLN 391 far 0 63 0 - 6.4-6.7
HG2 GLU 113 - H GLN 91 far 0 92 0 - 9.9-10.5
Violated in 1 structures by 0.01 A.
Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.46 A increased from 4.20 A):
1 out of 2 assignments used, quality = 0.83:
HB2 PHE 92 + H GLN 91 OK 83 95 100 88 4.3-4.4 4.0/413=64, 2.7/1149=47...(5)
HA CYS 69 - H GLN 391 far 0 100 0 - 8.3-8.7
Violated in 0 structures by 0.00 A.
Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 4.22 A increased from 3.97 A):
1 out of 5 assignments used, quality = 0.97:
* QG1 VAL 88 + H GLN 91 OK 97 100 100 97 3.9-4.2 1169/413=53, 3.2/3155=48...(8)
QD1 LEU 93 - H GLN 91 far 0 73 0 - 5.4-5.7
QD2 LEU 86 - H GLN 91 far 0 81 0 - 7.0-8.8
QD2 LEU 86 - H GLN 391 far 0 81 0 - 8.9-12.9
QD1 LEU 118 - H GLN 91 far 0 81 0 - 9.9-10.5
Violated in 1 structures by 0.00 A.
Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A):
0 out of 2 assignments used, quality = 0.00:
QG2 VAL 88 - H GLN 91 far 0 97 0 - 4.8-5.3
QG1 VAL 119 - H GLN 91 far 0 99 0 - 9.2-9.5
Violated in 20 structures by 1.01 A.
Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A):
1 out of 3 assignments used, quality = 0.98:
* HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.3-4.1 3.5=100
HB3 LEU 62 - HE22 GLN 391 far 0 68 0 - 9.3-11.4
QG2 THR 56 - HE22 GLN 391 far 0 100 0 - 9.9-11.0
Violated in 0 structures by 0.00 A.
Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A):
1 out of 5 assignments used, quality = 0.99:
* QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 2.4-3.7 1719=98, 1720/1.7=87...(5)
QG ARG 48 - HE22 GLN 391 poor 19 100 25 78 4.4-6.2 3.4/1995=43, ~414=39, ~1996=36
QG ARG 46 - HE22 GLN 391 far 0 63 0 - 8.6-10.1
QG ARG 66 - HE22 GLN 391 far 0 63 0 - 9.0-11.1
QB ALA 43 - HE22 GLN 391 far 0 97 0 - 9.4-11.0
Violated in 1 structures by 0.00 A.
Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A):
1 out of 2 assignments used, quality = 0.99:
* HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.2-3.6 3.5=100
HG LEU 87 - HE22 GLN 91 far 0 78 0 - 7.8-11.5
Violated in 0 structures by 0.00 A.
Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 5.29 A increased from 4.98 A):
1 out of 3 assignments used, quality = 0.95:
* QB GLU 90 + H PHE 92 OK 95 100 100 95 4.9-5.4 1157/413=86, 1143/406=66
QB GLU 90 - H PHE 392 far 0 100 0 - 8.0-9.5
HG2 GLU 113 - H PHE 92 far 0 99 0 - 8.7-9.2
Violated in 1 structures by 0.01 A.
Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.50 A increased from 5.12 A):
1 out of 3 assignments used, quality = 0.99:
HB VAL 88 + H PHE 92 OK 99 100 100 99 4.9-5.6 2.1/1169=96, 3.0/3158=71
HB2 LEU 87 - H PHE 92 far 0 100 0 - 8.3-9.0
HB2 LEU 87 - H PHE 392 far 0 100 0 - 9.6-11.5
Violated in 2 structures by 0.01 A.
Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A):
1 out of 4 assignments used, quality = 0.86:
* HB3 PRO 112 + H PHE 92 OK 86 98 100 88 3.7-4.3 3796/1169=49...(6)
QB ALA 61 - H PHE 392 far 0 99 0 - 5.7-6.2
HG LEU 96 - H PHE 92 far 0 71 0 - 6.4-9.1
HB3 PRO 109 - H PHE 92 far 0 95 0 - 9.0-9.6
Violated in 1 structures by 0.01 A.
Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A):
0 out of 3 assignments used, quality = 0.00:
HG LEU 89 - H PHE 92 far 0 89 0 - 5.3-7.0
HB3 LEU 87 - H PHE 92 far 0 71 0 - 7.2-8.9
HB3 LEU 87 - H PHE 392 far 0 71 0 - 9.6-11.8
Violated in 20 structures by 1.96 A.
Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.89 A increased from 4.60 A):
1 out of 3 assignments used, quality = 0.83:
HB3 LEU 65 + H PHE 392 OK 83 90 93 100 4.2-5.5 3.2/2401=76, 3.2/1171=71...(10)
HB3 LEU 89 - H PHE 92 far 0 100 0 - 5.6-5.8
HB3 LEU 62 - H PHE 392 far 0 85 0 - 7.0-7.5
Violated in 3 structures by 0.09 A.
Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A):
1 out of 6 assignments used, quality = 1.00:
* QG1 VAL 88 + H PHE 92 OK 100 100 100 100 2.9-3.4 2769=73, 1159/413=57...(9)
QD1 LEU 93 - H PHE 92 far 0 73 0 - 5.4-5.9
QD2 LEU 86 - H PHE 92 far 0 81 0 - 8.4-9.5
QD1 LEU 118 - H PHE 92 far 0 81 0 - 8.9-9.5
QG2 ILE 100 - H PHE 92 far 0 97 0 - 8.9-9.2
HB3 LEU 96 - H PHE 92 far 0 98 0 - 9.4-9.6
Violated in 0 structures by 0.00 A.
Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A):
2 out of 3 assignments used, quality = 0.97:
QD1 LEU 65 + H PHE 392 OK 97 99 98 100 2.0-3.9 2401=71, 2394/2.9=62...(17)
QD2 LEU 89 + H PHE 92 OK 24 76 43 76 4.0-4.9 3185/429=31, 4.1/2935=29...(7)
QD1 LEU 87 - H PHE 92 far 0 81 0 - 5.4-6.3
Violated in 0 structures by 0.00 A.
Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A):
1 out of 1 assignment used, quality = 1.00:
QD2 LEU 65 + H PHE 392 OK 100 100 100 100 2.9-3.4 2.1/2401=81, 3229/2.9=66...(18)
Violated in 0 structures by 0.00 A.
Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A):
1 out of 2 assignments used, quality = 1.00:
QD2 LEU 62 + H PHE 392 OK 100 100 100 100 3.7-4.1 2317=98, 8215/4.5=68...(16)
QD1 LEU 73 - H PHE 392 far 0 99 0 - 8.5-9.7
Violated in 0 structures by 0.00 A.
Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A):
1 out of 1 assignment used, quality = 0.99:
QD2 LEU 62 + H LEU 393 OK 99 100 100 100 4.5-4.9 8215/4.8=66, 2317/419=63...(8)
Violated in 0 structures by 0.00 A.
Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.42 A increased from 5.10 A):
1 out of 2 assignments used, quality = 0.66:
* HG2 GLN 101 + H GLY 94 OK 66 73 98 92 5.0-5.2 3324/1181=53, 3.5/433=41...(6)
HB VAL 88 - H GLY 94 far 0 65 0 - 9.0-9.5
Violated in 0 structures by 0.00 A.
Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 5.50 A increased from 4.84 A):
1 out of 3 assignments used, quality = 0.43:
HB2 LEU 89 + H LEU 93 OK 43 100 100 43 5.4-5.9 3.2/3197=30, 3.2/3195=11, ~764=8
HB VAL 119 - H LEU 93 far 0 100 0 - 8.6-9.2
HG2 PRO 58 - H LEU 393 far 0 99 0 - 10.0-10.3
Violated in 16 structures by 0.13 A.
Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A):
1 out of 4 assignments used, quality = 0.87:
HB2 LEU 93 + H GLY 94 OK 87 89 100 98 2.4-3.2 1.8/1178=64, 4.5=53...(9)
HB3 GLN 101 - H GLY 94 far 0 100 0 - 7.6-7.7
HB VAL 104 - H GLY 94 far 0 87 0 - 8.6-9.2
HB2 LEU 65 - H GLY 394 far 0 100 0 - 9.0-9.3
Violated in 0 structures by 0.00 A.
Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A):
1 out of 3 assignments used, quality = 0.99:
* QB ALA 95 + H GLY 94 OK 99 99 100 100 4.1-4.3 1725=98, 3.0/431=82...(12)
QG ARG 48 - H GLY 394 far 0 96 0 - 6.9-9.1
QG ARG 48 - H GLY 94 far 0 96 0 - 7.3-9.3
Violated in 0 structures by 0.00 A.
Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A):
1 out of 3 assignments used, quality = 0.98:
HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.6-3.1 1.8/1176=84, 3283=76...(8)
HB3 LEU 89 - H GLY 94 far 0 65 0 - 7.7-8.2
HB3 LEU 65 - H GLY 394 far 0 97 0 - 8.3-8.7
Violated in 0 structures by 0.00 A.
Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.69 A increased from 4.17 A):
1 out of 5 assignments used, quality = 0.89:
QD1 LEU 93 + H GLY 94 OK 89 89 100 100 4.3-4.6 3298=88, 3.2/1176=80...(11)
QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.6-7.1
HB3 LEU 96 - H GLY 94 far 0 100 0 - 6.8-7.3
QG2 ILE 100 - H GLY 94 far 0 87 0 - 7.4-7.6
QD1 LEU 118 - H GLY 94 far 0 93 0 - 8.4-8.9
Violated in 0 structures by 0.00 A.
Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.50 A increased from 4.24 A):
1 out of 2 assignments used, quality = 1.00:
QD2 LEU 93 + H GLY 94 OK 100 100 100 100 4.3-4.5 3292=86, 3.2/1176=76...(13)
QD1 LEU 89 - H GLY 94 far 6 81 8 - 5.0-7.2
Violated in 4 structures by 0.01 A.
Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.17 A increased from 4.87 A):
1 out of 1 assignment used, quality = 0.99:
* QD1 LEU 96 + H GLY 94 OK 99 99 100 100 4.4-4.9 3332/3.6=87...(13)
Violated in 0 structures by 0.00 A.
Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A):
1 out of 4 assignments used, quality = 0.97:
* HG2 GLN 101 + H LEU 96 OK 97 100 98 100 4.4-4.5 4096/1186=74...(14)
QG GLN 105 - H LEU 96 far 0 60 0 - 7.4-8.7
HB2 PRO 58 - H LEU 396 far 0 78 0 - 8.5-8.9
HB2 PRO 98 - H LEU 96 far 0 63 0 - 9.2-9.3
Violated in 0 structures by 0.00 A.
Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.69 A increased from 4.41 A):
1 out of 5 assignments used, quality = 0.65:
* HB2 GLN 101 + H LEU 96 OK 65 65 100 99 4.2-4.5 3.0/1183=64, 3.0/462=57...(11)
HG3 GLN 101 - H LEU 96 far 0 76 0 - 5.6-5.8
HB3 PRO 97 - H LEU 96 far 0 100 0 - 7.1-7.1
QB GLU 99 - H LEU 96 far 0 90 0 - 9.3-9.9
QB GLU 54 - H LEU 396 far 0 96 0 - 9.6-9.9
Violated in 1 structures by 0.00 A.
Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 4.23 A increased from 3.38 A):
1 out of 2 assignments used, quality = 1.00:
* HG LEU 96 + H LEU 96 OK 100 100 100 100 2.0-4.2 2.1/1188=82, 2.1/1189=81...(13)
QB ALA 61 - H LEU 396 far 0 81 0 - 6.4-6.7
Violated in 2 structures by 0.00 A.
Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A):
1 out of 2 assignments used, quality = 0.62:
* HB2 LEU 96 + H LEU 96 OK 62 63 100 100 2.2-2.6 1.8/1187=64, 4.1=61...(15)
HG12 ILE 100 - H LEU 96 far 0 100 0 - 6.8-8.2
Violated in 0 structures by 0.00 A.
Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A):
1 out of 5 assignments used, quality = 0.90:
* HB3 LEU 96 + H LEU 96 OK 90 90 100 100 3.5-3.6 1.8/1186=81, 4.1=78...(15)
QG2 ILE 100 - H LEU 96 far 0 100 0 - 4.9-5.0
QD1 ILE 100 - H LEU 96 far 0 73 0 - 6.3-6.7
QD1 LEU 118 - H LEU 96 far 0 63 0 - 7.8-8.5
QG1 VAL 88 - H LEU 96 far 0 100 0 - 8.2-8.8
Violated in 0 structures by 0.00 A.
Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + H LEU 96 OK 100 100 100 100 3.0-3.4 2.1/1189=69, 3.2/1186=59...(22)
Violated in 0 structures by 0.00 A.
Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 3.81 A):
1 out of 1 assignment used, quality = 0.99:
* QD2 LEU 96 + H LEU 96 OK 99 99 100 100 2.4-3.6 2.1/1188=70, 931/3.0=66...(18)
Violated in 0 structures by 0.00 A.
Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A):
1 out of 1 assignment used, quality = 0.68:
* HA PRO 97 + H GLU 99 OK 68 87 100 78 4.1-4.1 3.8/3444=35, 3.8/3445=33...(6)
Violated in 2 structures by 0.00 A.
Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A):
1 out of 6 assignments used, quality = 0.95:
* QB GLU 99 + H GLU 99 OK 95 98 100 97 2.1-2.8 3.4=85, 2.1/1192=49...(6)
HB3 PRO 97 - H GLU 99 far 0 100 0 - 4.0-4.0
HB2 GLN 101 - H GLU 99 far 0 83 0 - 5.0-5.1
HB2 GLU 125 - H GLU 99 far 0 78 0 - 6.5-16.7
HG3 GLN 101 - H GLU 99 far 0 90 0 - 7.4-7.5
QB GLU 54 - H GLU 399 far 0 85 0 - 9.2-9.9
Violated in 0 structures by 0.00 A.
Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A):
1 out of 2 assignments used, quality = 0.68:
* QG GLU 99 + H GLU 99 OK 68 68 100 99 1.9-3.6 2.1/1191=85, 4.3=76...(5)
HG2 GLN 101 - H GLU 99 far 0 97 0 - 7.0-7.7
Violated in 0 structures by 0.00 A.
Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A):
2 out of 6 assignments used, quality = 1.00:
QG2 ILE 100 + H GLU 99 OK 97 98 100 99 5.4-5.5 4.1/224=77, 1613/4.3=62...(8)
QD1 ILE 100 + H GLU 99 OK 96 97 100 100 4.0-4.3 2725/3.4=78, 3488/224=76...(7)
HB3 LEU 96 - H GLU 99 poor 15 60 25 - 5.5-6.0
QD2 LEU 122 - H GLU 99 far 0 76 0 - 5.8-8.4
QQG VAL 104 - H GLU 99 far 0 85 0 - 6.5-6.8
QD1 LEU 122 - H GLU 99 far 0 78 0 - 7.0-8.1
Violated in 0 structures by 0.00 A.
Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.87 A increased from 3.26 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 GLN 101 + HE21 GLN 101 OK 100 100 100 100 2.7-3.7 3.5=100
QG GLN 105 - HE21 GLN 101 far 0 60 0 - 5.8-7.6
HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 6.5-7.3
Violated in 0 structures by 0.00 A.
Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A):
0 out of 1 assignment used, quality = 0.00:
QB GLU 90 - HE21 GLN 101 far 0 60 0 - 8.5-9.4
Violated in 20 structures by 4.55 A.
Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A):
1 out of 5 assignments used, quality = 0.97:
* HB2 GLN 101 + HE21 GLN 101 OK 97 99 100 97 1.8-3.3 437/3.5=51, 4.4=46...(12)
HG3 GLN 101 - HE21 GLN 101 far 5 97 5 - 3.5-4.1
HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 6.4-7.1
QB GLU 99 - HE21 GLN 101 far 0 87 0 - 7.8-9.4
HB3 PRO 58 - HE21 GLN 401 far 0 97 0 - 9.1-10.4
Violated in 0 structures by 0.00 A.
Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 4.50 A increased from 3.79 A):
1 out of 6 assignments used, quality = 0.87:
* HB3 GLN 101 + HE21 GLN 101 OK 87 87 100 100 3.3-4.5 4.4=100
HG LEU 93 - HE21 GLN 101 far 0 63 0 - 5.9-7.8
HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 7.4-8.4
HB VAL 104 - HE21 GLN 101 far 0 100 0 - 7.6-9.0
QB ARG 123 - HE21 GLN 101 far 0 100 0 - 9.4-12.5
HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 9.7-11.3
Violated in 1 structures by 0.00 A.
Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A):
1 out of 2 assignments used, quality = 0.93:
* HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 2.0-3.4 1206/1.7=69, 1.8/1200=64...(16)
HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 7.8-9.4
Violated in 0 structures by 0.00 A.
Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 5.50 A increased from 4.96 A):
1 out of 2 assignments used, quality = 0.50:
* HB3 LEU 93 + HE21 GLN 101 OK 50 71 100 71 5.3-5.6 3.0/1865=37...(4)
QB ALA 115 - HE21 GLN 101 far 0 97 0 - 6.7-8.2
Violated in 1 structures by 0.00 A.
Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.87 A increased from 4.33 A):
1 out of 6 assignments used, quality = 0.78:
* HB3 LEU 96 + HE21 GLN 101 OK 78 78 100 100 3.6-4.9 1.8/1198=91, 3.2/1201=64...(14)
QQG VAL 104 - HE21 GLN 101 poor 15 68 23 - 4.5-5.6
QG2 ILE 100 - HE21 GLN 101 far 5 100 5 - 4.5-6.0
QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 6.3-7.5
QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 7.5-9.9
QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 9.9-10.5
Violated in 2 structures by 0.00 A.
Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 3.3-4.9 3.2/1198=73, 3324/3.5=70...(20)
Violated in 0 structures by 0.00 A.
Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.50 A increased from 5.25 A):
1 out of 1 assignment used, quality = 0.92:
* QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 4.7-5.6 2.1/1201=90, 3.2/1198=86...(16)
Violated in 5 structures by 0.01 A.
Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 2.6-2.7 3.5=98, 3.0/1205=41...(10)
QG GLN 105 - HE22 GLN 101 far 0 76 0 - 6.0-7.0
HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 7.1-7.2
Violated in 0 structures by 0.00 A.
Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A):
2 out of 4 assignments used, quality = 1.00:
HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 3.5-3.6 3.5=100
* HB2 GLN 101 + HE22 GLN 101 OK 94 95 100 100 1.9-2.2 4.4=60, 3.0/1203=60...(11)
HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.3-6.5
QB GLU 99 - HE22 GLN 101 far 0 100 0 - 7.8-8.4
Violated in 0 structures by 0.00 A.
Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A):
1 out of 4 assignments used, quality = 0.90:
* HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.4-3.7 4.4=95, 3.0/1203=76...(10)
HB2 LEU 93 - HE22 GLN 101 far 0 100 0 - 5.2-6.5
HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 7.8-8.1
HG LEU 122 - HE22 GLN 101 far 0 100 0 - 9.9-12.3
Violated in 0 structures by 0.00 A.
Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A):
1 out of 2 assignments used, quality = 0.81:
* HB2 LEU 96 + HE22 GLN 101 OK 81 81 100 100 1.7-1.9 1198/1.7=84...(16)
HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 6.5-7.8
Violated in 0 structures by 0.00 A.
Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A):
0 out of 1 assignment used, quality = 0.00:
QB ALA 115 - HE22 GLN 101 far 0 100 0 - 6.8-7.2
Violated in 20 structures by 1.53 A.
Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A):
2 out of 5 assignments used, quality = 0.99:
QG2 ILE 100 + HE22 GLN 101 OK 95 100 98 97 4.3-4.6 1609/1209=61...(7)
* HB3 LEU 96 + HE22 GLN 101 OK 90 90 100 100 2.6-3.4 1.8/1206=86, 1200/1.7=80...(15)
QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 6.0-6.8
QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 7.7-8.2
QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 9.3-10.5
Violated in 0 structures by 0.00 A.
Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A):
1 out of 1 assignment used, quality = 0.99:
* QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 3.0-3.6 1201/1.7=89...(18)
Violated in 0 structures by 0.00 A.
Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A):
1 out of 2 assignments used, quality = 0.95:
* QB ALA 102 + H ALA 102 OK 95 97 100 97 2.0-2.1 1795=91, 1794/230=36...(8)
HB3 LEU 118 - H ALA 102 far 0 97 0 - 8.9-9.8
Violated in 0 structures by 0.00 A.
Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.28 A increased from 4.03 A):
2 out of 5 assignments used, quality = 0.99:
* QQG VAL 104 + H ALA 102 OK 95 96 100 99 3.9-4.0 1586/2.9=60...(11)
QG2 ILE 100 + H ALA 102 OK 81 90 95 95 4.7-4.9 4.3/467=53, 1612/4.6=40...(8)
QD2 LEU 122 - H ALA 102 far 0 90 0 - 5.6-7.5
QD1 LEU 122 - H ALA 102 far 0 92 0 - 5.7-6.7
QD1 ILE 100 - H ALA 102 far 0 100 0 - 6.1-6.4
Violated in 0 structures by 0.00 A.
Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.50 A increased from 5.17 A):
1 out of 1 assignment used, quality = 0.93:
* QD1 LEU 96 + H ALA 102 OK 93 93 100 100 5.4-5.5 3331/3.6=83...(9)
Violated in 4 structures by 0.00 A.
Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.63 A increased from 3.23 A):
2 out of 4 assignments used, quality = 1.00:
HB2 GLN 101 + H ALA 102 OK 99 100 100 99 3.2-3.5 1.8/1214=78, 3533=69...(11)
HG3 GLN 101 + H ALA 102 OK 99 100 100 99 3.9-4.1 3.0/1214=59, 4104=47...(11)
QB GLU 99 - H ALA 102 far 0 97 0 - 5.4-5.6
HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.6-7.8
Violated in 0 structures by 0.00 A.
Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A):
1 out of 5 assignments used, quality = 0.94:
HB3 GLN 101 + H ALA 102 OK 94 97 100 97 2.2-2.3 3530=53, 1.8/3533=52...(10)
HB3 ARG 103 - H ALA 102 far 0 73 0 - 4.4-4.8
HB VAL 104 - H ALA 102 far 0 71 0 - 6.7-7.1
HG LEU 122 - H ALA 102 far 0 99 0 - 8.7-10.2
HB2 LEU 93 - H ALA 102 far 0 97 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.55 A increased from 3.35 A):
1 out of 2 assignments used, quality = 0.98:
* QG GLN 105 + H GLN 105 OK 98 98 100 100 1.9-3.5 3605=89, 2.1/1216=84...(11)
HG2 GLN 101 - H GLN 105 far 0 89 0 - 4.9-5.2
Violated in 0 structures by 0.00 A.
Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A):
1 out of 4 assignments used, quality = 0.94:
* QB GLN 105 + H GLN 105 OK 94 100 100 94 2.2-2.7 3603=66, 2.1/1215=44...(8)
HG2 PRO 109 - H GLN 105 far 0 99 0 - 5.9-7.0
HB2 LEU 118 - H GLN 105 far 0 76 0 - 6.9-8.1
QB GLU 114 - H GLN 105 far 0 90 0 - 8.6-9.4
Violated in 0 structures by 0.00 A.
Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A):
0 out of 3 assignments used, quality = 0.00:
HG LEU 93 - H GLN 105 far 0 99 0 - 4.6-7.5
HB2 ARG 103 - H GLN 105 far 0 99 0 - 5.2-5.4
HB2 PRO 109 - H GLN 105 far 0 96 0 - 7.2-7.7
Violated in 20 structures by 1.47 A.
Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.02 A increased from 4.46 A):
1 out of 1 assignment used, quality = 0.97:
* QB ALA 102 + H GLN 105 OK 97 97 100 100 4.9-4.9 2.1/513=93, 1794/495=75...(7)
Violated in 0 structures by 0.00 A.
Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A):
1 out of 5 assignments used, quality = 0.99:
QQG VAL 104 + H GLN 105 OK 99 100 100 99 1.9-2.1 3.7=69, 3582/637=49...(14)
QD1 LEU 122 - H GLN 105 far 0 99 0 - 5.0-6.0
QG2 ILE 100 - H GLN 105 far 0 76 0 - 5.2-5.4
QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.8-7.5
QD1 ILE 100 - H GLN 105 far 0 100 0 - 7.3-8.5
Violated in 0 structures by 0.00 A.
Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 5.29 A increased from 4.70 A):
1 out of 1 assignment used, quality = 0.99:
* QD1 LEU 96 + H GLN 105 OK 99 99 100 100 4.9-5.2 3359=95, 3591/1219=95...(9)
Violated in 0 structures by 0.00 A.
Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A):
2 out of 3 assignments used, quality = 0.96:
QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-2.3 2.9=100
* HG2 GLN 101 + HE21 GLN 105 OK 63 97 100 64 2.4-3.4 ~1229=25, 1228/1.7=23...(6)
HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 8.7-9.2
Violated in 0 structures by 0.00 A.
Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A):
1 out of 3 assignments used, quality = 0.97:
* QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 3.1-3.9 3.9=100
HB2 GLN 101 - HE21 GLN 105 poor 18 63 40 73 4.1-5.3 3.0/1221=30, ~1229=29...(7)
HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 7.1-8.4
Violated in 0 structures by 0.00 A.
Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.42 A increased from 5.10 A):
1 out of 2 assignments used, quality = 0.87:
* QB ALA 102 + HE21 GLN 105 OK 87 87 100 100 4.7-5.2 2.1/496=90, 1796/2.9=71...(7)
QB ALA 115 - HE21 GLN 105 far 0 76 0 - 6.1-7.3
Violated in 0 structures by 0.00 A.
Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.65 A increased from 4.38 A):
1 out of 5 assignments used, quality = 0.88:
* QD1 LEU 93 + HE21 GLN 105 OK 88 89 100 99 3.9-4.5 2.1/1342=66, 1230/1.7=65...(9)
QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 5.5-7.0
HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 5.9-8.0
QD1 LEU 118 - HE21 GLN 105 far 0 93 0 - 6.1-7.6
QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 8.5-10.0
Violated in 0 structures by 0.00 A.
Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A):
1 out of 4 assignments used, quality = 1.00:
QB GLN 105 + H GLY 106 OK 100 100 100 100 2.8-2.9 4.0=100
HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.7-8.0
HG2 PRO 109 - H GLY 106 far 0 93 0 - 6.8-8.0
QB GLU 114 - H GLY 106 far 0 78 0 - 9.2-9.6
Violated in 0 structures by 0.00 A.
Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A):
1 out of 2 assignments used, quality = 0.76:
QG GLN 105 + H GLY 106 OK 76 76 100 100 3.9-4.7 4.6=100
HG2 GLN 101 - H GLY 106 far 0 100 0 - 7.6-8.0
Violated in 0 structures by 0.00 A.
Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A):
2 out of 3 assignments used, quality = 0.96:
QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 3.2-3.3 2.9=100
* HG2 GLN 101 + HE22 GLN 105 OK 57 97 70 84 1.9-4.9 1.8/1229=46, 1221/1.7=35...(7)
HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 9.3-10.3
Violated in 0 structures by 0.00 A.
Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A):
2 out of 4 assignments used, quality = 0.85:
* HG3 GLN 101 + HE22 GLN 105 OK 80 97 100 83 2.4-3.9 4100=43, 1.8/1228=35...(5)
HB2 GLN 101 + HE22 GLN 105 OK 21 99 33 65 4.3-6.8 3.0/4100=28, 3.0/1228=28...(6)
QB GLU 99 - HE22 GLN 105 far 0 87 0 - 9.7-11.4
HB3 PRO 58 - HE22 GLN 405 far 0 97 0 - 9.8-14.3
Violated in 0 structures by 0.00 A.
Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.99 A increased from 4.70 A):
1 out of 6 assignments used, quality = 0.88:
* QD1 LEU 93 + HE22 GLN 105 OK 88 89 100 100 2.6-5.0 1224/1.7=88, 2.1/1231=69...(10)
QG2 ILE 100 - HE22 GLN 105 lone 7 87 65 13 5.1-8.5 3599/1228=7, 1612/1229=6
HB3 LEU 96 - HE22 GLN 105 far 2 100 3 - 5.5-9.6
QD1 LEU 118 - HE22 GLN 105 lone 0 93 30 1 5.2-8.6
QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 7.6-10.9
QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 9.7-12.3
Violated in 1 structures by 0.00 A.
Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.34 A increased from 5.03 A):
1 out of 3 assignments used, quality = 1.00:
* QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 2.0-5.2 1342/1.7=79, 2.1/1230=78...(12)
QD1 LEU 89 - HE22 GLN 105 lone 0 93 23 1 5.4-8.2
QD1 LEU 45 - HE22 GLN 105 far 0 87 0 - 9.3-12.8
Violated in 0 structures by 0.00 A.
Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.77 A increased from 3.55 A):
1 out of 1 assignment used, quality = 0.99:
* QG GLN 107 + H GLN 107 OK 99 99 100 100 3.2-3.8 2.1/1233=83, 1424/3.0=62...(13)
Violated in 2 structures by 0.01 A.
Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A):
1 out of 2 assignments used, quality = 0.71:
* QB GLN 107 + H GLN 107 OK 71 73 100 97 2.1-2.2 3.4=86, 2.1/1232=50...(7)
QG GLU 99 - H GLN 107 far 0 92 0 - 9.9-11.4
Violated in 0 structures by 0.00 A.
Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A):
0 out of 5 assignments used, quality = 0.00:
HB2 ARG 103 - H GLN 107 far 0 83 0 - 5.1-6.2
HB VAL 104 - H GLN 107 far 0 97 0 - 5.2-5.4
HB2 PRO 109 - H GLN 107 far 0 92 0 - 6.0-6.6
HG LEU 93 - H GLN 107 far 0 81 0 - 7.4-9.7
HB3 GLN 101 - H GLN 107 far 0 71 0 - 9.4-9.9
Violated in 20 structures by 1.38 A.
Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A):
1 out of 5 assignments used, quality = 0.60:
* QQG VAL 104 + H GLN 107 OK 60 68 100 87 3.6-4.0 2.6/528=61, 3.7/509=36...(8)
QD2 LEU 118 - H GLN 107 far 0 89 0 - 4.8-5.2
QD1 LEU 122 - H GLN 107 far 0 60 0 - 4.9-6.2
QG2 ILE 100 - H GLN 107 far 0 100 0 - 7.0-7.5
QD1 ILE 100 - H GLN 107 far 0 87 0 - 8.9-10.6
Violated in 3 structures by 0.00 A.
Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A):
1 out of 1 assignment used, quality = 0.99:
* QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.6-2.7 2.7=100
Violated in 0 structures by 0.00 A.
Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A):
0 out of 2 assignments used, quality = 0.00:
QG GLU 99 - HE21 GLN 107 far 0 99 0 - 8.5-10.2
QG GLU 125 - HE21 GLN 107 far 0 68 0 - 9.7-14.1
Violated in 20 structures by 5.33 A.
Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A):
2 out of 6 assignments used, quality = 0.97:
* HB VAL 104 + HE21 GLN 107 OK 95 97 100 97 3.8-4.8 3.0/489=59, 1243/1.7=48...(8)
HB2 ARG 103 + HE21 GLN 107 OK 40 83 98 49 3.4-4.5 3.0/507=35, 1243/1.7=20
HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 6.0-6.8
HG LEU 93 - HE21 GLN 107 far 0 81 0 - 7.7-9.8
HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.3-9.8
QB ARG 123 - HE21 GLN 107 far 0 100 0 - 9.5-11.9
Violated in 1 structures by 0.01 A.
Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A):
1 out of 2 assignments used, quality = 0.97:
* HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 99 2.6-4.5 ~1244=58, 3586/489=53...(11)
QB ALA 102 - HE21 GLN 107 far 0 97 0 - 7.0-7.6
Violated in 0 structures by 0.00 A.
Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 4.01 A increased from 3.77 A):
2 out of 6 assignments used, quality = 0.82:
* QQG VAL 104 + HE21 GLN 107 OK 67 68 100 98 3.6-4.0 2.6/489=58, 1.9/1238=48...(12)
QD2 LEU 118 + HE21 GLN 107 OK 44 89 50 99 3.8-4.8 3934/2.7=61, ~1244=51...(14)
QD1 LEU 122 - HE21 GLN 107 lone 7 60 100 12 2.6-4.3 3543/1238=7, 452/489=4
QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 5.3-6.5
QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 7.4-9.4
HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 8.9-10.2
Violated in 0 structures by 0.00 A.
Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A):
0 out of 2 assignments used, quality = 0.00:
QG GLU 99 - HE22 GLN 107 far 0 99 0 - 7.4-9.0
QG GLU 125 - HE22 GLN 107 far 0 68 0 - 8.3-13.2
Violated in 20 structures by 3.94 A.
Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A):
1 out of 1 assignment used, quality = 0.92:
* QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 3.4-3.5 2.7=100
Violated in 0 structures by 0.00 A.
Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A):
2 out of 6 assignments used, quality = 0.98:
* HB VAL 104 + HE22 GLN 107 OK 97 97 100 99 4.3-5.0 3.0/488=66, 1238/1.7=61...(10)
HB2 ARG 103 + HE22 GLN 107 OK 40 83 100 48 2.1-3.1 ~507=30, 1238/1.7=26
HB2 PRO 109 - HE22 GLN 107 far 0 92 0 - 7.4-7.9
HG LEU 93 - HE22 GLN 107 far 0 81 0 - 8.3-10.6
QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.7-10.7
HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 9.0-9.6
Violated in 0 structures by 0.00 A.
Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A):
1 out of 5 assignments used, quality = 0.60:
* QD1 LEU 118 + HE22 GLN 107 OK 60 63 100 96 2.9-3.7 3936/2.7=40, ~3934=37...(13)
QD2 LEU 118 - HE22 GLN 107 far 0 97 0 - 4.8-5.3
QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 5.0-5.7
QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 6.1-8.4
HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 8.7-9.6
Violated in 0 structures by 0.00 A.
Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A):
1 out of 2 assignments used, quality = 0.94:
QG GLN 107 + H ARG 108 OK 94 95 100 100 4.6-4.8 4.9=97, 1424/3.6=76...(5)
QG GLN 105 - H ARG 108 far 0 71 0 - 5.5-6.2
Violated in 0 structures by 0.00 A.
Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A):
0 out of 1 assignment used, quality = 0.00:
HG2 GLU 41 - H ARG 108 far 0 93 0 - 9.3-12.5
Violated in 20 structures by 6.60 A.
Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 5.50 A increased from 4.89 A):
1 out of 4 assignments used, quality = 0.83:
HG2 PRO 109 + H ARG 108 OK 83 83 100 100 4.9-5.3 2.3/501=98, 2.3/3709=88...(5)
HB2 LEU 118 - H ARG 108 far 0 100 0 - 6.3-7.4
QB GLU 114 - H ARG 108 far 0 96 0 - 6.5-6.9
QG GLU 90 - H ARG 108 far 0 93 0 - 10.0-13.2
Violated in 0 structures by 0.00 A.
Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A):
0 out of 4 assignments used, quality = 0.00:
HG LEU 118 - H ARG 108 far 0 93 0 - 6.9-7.7
HB3 ARG 103 - H ARG 108 far 0 100 0 - 8.2-8.8
HB2 LEU 93 - H ARG 108 far 0 97 0 - 9.5-10.0
HG LEU 122 - H ARG 108 far 0 93 0 - 9.5-10.9
Violated in 20 structures by 2.67 A.
Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A):
1 out of 5 assignments used, quality = 0.95:
* HB2 ARG 108 + H ARG 108 OK 95 95 100 100 3.2-4.1 3.9=100
HG3 PRO 109 - H ARG 108 far 0 63 0 - 4.7-5.3
HB3 GLU 41 - H ARG 108 far 0 85 0 - 8.2-9.8
QB ARG 48 - H ARG 108 far 0 99 0 - 9.4-11.2
HB2 LEU 45 - H ARG 108 far 0 81 0 - 9.7-11.8
Violated in 1 structures by 0.00 A.
Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A):
2 out of 4 assignments used, quality = 0.98:
QD2 LEU 118 + H ARG 108 OK 91 100 95 96 4.6-5.4 3933/4.0=72, 3934/4.9=57...(6)
* QD1 LEU 118 + H ARG 108 OK 76 81 100 94 3.8-4.5 3935/4.0=60, 3940/501=53...(6)
QD1 LEU 93 - H ARG 108 far 0 73 0 - 5.5-5.9
QG2 ILE 100 - H ARG 108 far 0 97 0 - 8.1-8.6
Violated in 0 structures by 0.00 A.
Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.50 A increased from 5.04 A):
1 out of 3 assignments used, quality = 0.94:
* HG2 GLU 114 + H GLY 110 OK 94 95 100 100 5.2-5.4 1.8/1253=89, 3868/537=76...(6)
QG GLN 105 - H GLY 110 far 0 76 0 - 7.1-8.1
HG2 GLN 101 - H GLY 110 far 0 100 0 - 9.4-10.3
Violated in 0 structures by 0.00 A.
Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 5.15 A increased from 4.58 A):
1 out of 4 assignments used, quality = 0.59:
HG3 GLU 114 + H GLY 110 OK 59 60 100 99 4.8-5.0 1.8/1252=73, 2.5/3861=60...(7)
HB2 LEU 89 - H GLY 110 far 0 71 0 - 5.9-6.4
HG2 PRO 40 - H GLY 110 far 0 68 0 - 7.5-9.6
HG3 GLU 113 - H GLY 110 far 0 89 0 - 9.6-11.0
Violated in 0 structures by 0.00 A.
Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A):
2 out of 8 assignments used, quality = 1.00:
QB GLU 114 + H GLY 110 OK 98 100 100 98 3.7-4.1 3857/537=56, 3861=52...(12)
HG2 PRO 109 + H GLY 110 OK 92 99 100 92 1.7-3.5 2.3/1255=59, 1.8/1256=46...(8)
QG GLU 90 - H GLY 110 far 0 63 0 - 7.2-10.1
QB GLN 105 - H GLY 110 far 0 89 0 - 7.7-8.3
HB2 LEU 118 - H GLY 110 far 0 98 0 - 8.7-9.4
HG3 PRO 40 - H GLY 110 far 0 100 0 - 8.8-11.1
HB2 PRO 112 - H GLY 110 far 0 93 0 - 9.1-9.2
QB GLU 85 - H GLY 110 far 0 97 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A):
1 out of 5 assignments used, quality = 0.65:
HB3 PRO 109 + H GLY 110 OK 65 65 100 99 2.5-2.9 4.3=82, 2.3/1256=52...(12)
HB2 LEU 93 - H GLY 110 far 0 89 0 - 6.7-7.7
HG LEU 118 - H GLY 110 far 0 81 0 - 7.4-8.0
HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.4-8.5
HB3 GLU 113 - H GLY 110 far 0 100 0 - 9.9-10.1
Violated in 0 structures by 0.00 A.
Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A):
1 out of 6 assignments used, quality = 0.80:
* HG3 PRO 109 + H GLY 110 OK 80 81 100 99 1.8-3.5 2.3/1255=87, 1262/537=67...(11)
HB2 ARG 108 - H GLY 110 lone 1 99 48 1 4.9-6.3
HB3 GLU 41 - H GLY 110 far 0 68 0 - 5.8-7.3
QB ARG 48 - H GLY 110 far 0 95 0 - 7.1-9.4
HB2 LEU 45 - H GLY 110 far 0 93 0 - 8.2-10.1
HB2 LEU 86 - H GLY 110 far 0 100 0 - 8.6-10.4
Violated in 0 structures by 0.00 A.
Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A):
3 out of 6 assignments used, quality = 0.99:
QD2 LEU 118 + H GLY 110 OK 90 100 95 95 5.2-6.0 3689/4.3=52, 3917/540=46...(8)
QD1 LEU 118 + H GLY 110 OK 74 81 100 91 5.1-5.7 3924/3.6=62, 3689/4.3=33...(7)
* QD1 LEU 93 + H GLY 110 OK 62 73 100 85 3.4-4.2 1265/537=47...(5)
QD2 LEU 86 - H GLY 110 far 0 81 0 - 7.1-8.6
QG1 VAL 88 - H GLY 110 far 0 100 0 - 8.5-9.0
QG2 ILE 100 - H GLY 110 far 0 97 0 - 9.5-9.8
Violated in 0 structures by 0.00 A.
Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A):
2 out of 3 assignments used, quality = 0.99:
* QD1 LEU 89 + H GLY 110 OK 97 99 100 98 2.4-3.6 3194/537=71, 3715/2.9=68...(5)
QD2 LEU 93 + H GLY 110 OK 46 97 75 64 4.5-5.6 3266/1256=45...(4)
QD1 LEU 45 - H GLY 110 far 0 97 0 - 6.9-9.2
Violated in 0 structures by 0.00 A.
Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 GLU 114 + H SER 111 OK 100 100 100 100 2.9-3.3 2.5/3857=79, 3868=75...(7)
QG GLN 105 - H SER 111 far 0 98 0 - 8.8-9.8
HB2 PRO 58 - H SER 411 far 0 100 0 - 9.8-10.1
Violated in 0 structures by 0.00 A.
Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A):
2 out of 8 assignments used, quality = 0.99:
* QB GLU 114 + H SER 111 OK 98 100 100 98 2.3-2.8 3857=66, 2.5/1259=35...(13)
HG2 PRO 109 + H SER 111 OK 68 99 78 88 3.0-4.2 2.3/1261=43, 1.8/1262=32...(9)
HB2 PRO 112 - H SER 111 far 0 93 0 - 7.0-7.1
QB GLU 85 - H SER 111 far 0 97 0 - 7.8-8.5
QG GLU 90 - H SER 111 far 0 63 0 - 7.9-10.2
HG3 PRO 40 - H SER 111 far 0 100 0 - 8.2-10.6
HB2 LEU 118 - H SER 111 far 0 98 0 - 9.1-9.6
QB GLN 105 - H SER 111 far 0 89 0 - 9.7-10.1
Violated in 0 structures by 0.00 A.
Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.1-2.2 2.3/553=62, 2.3/1262=53...(15)
HB3 PRO 112 - H SER 111 far 0 78 0 - 6.5-6.6
Violated in 0 structures by 0.00 A.
Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A):
1 out of 5 assignments used, quality = 0.81:
* HG3 PRO 109 + H SER 111 OK 81 81 100 100 2.9-4.5 2.3/1261=84, 2.3/3702=62...(13)
HB2 ARG 108 - H SER 111 far 0 99 0 - 7.1-8.4
HB3 GLU 41 - H SER 111 far 0 68 0 - 7.2-8.2
HB2 LEU 86 - H SER 111 far 0 100 0 - 7.3-9.1
QB ARG 48 - H SER 111 far 0 95 0 - 8.4-10.6
Violated in 0 structures by 0.00 A.
Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A):
1 out of 2 assignments used, quality = 0.90:
* QB ALA 115 + H SER 111 OK 90 90 100 99 3.8-4.3 1284/566=74...(14)
HG LEU 62 - H SER 411 far 0 63 0 - 7.8-9.9
Violated in 0 structures by 0.00 A.
Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.96 A increased from 3.73 A):
1 out of 3 assignments used, quality = 0.80:
* QD1 LEU 89 + H SER 111 OK 80 81 100 99 2.3-4.0 3194=64, 3737/2.9=62...(8)
QD2 LEU 93 - H SER 111 far 0 100 0 - 4.6-6.3
QD1 LEU 45 - H SER 111 far 0 71 0 - 8.4-10.7
Violated in 5 structures by 0.01 A.
Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.91 A increased from 4.62 A):
2 out of 6 assignments used, quality = 0.82:
* QD1 LEU 93 + H SER 111 OK 71 89 100 81 4.4-4.8 3299/566=45...(6)
QD2 LEU 118 + H SER 111 OK 37 100 38 98 5.2-5.9 3917/566=66...(12)
QD1 LEU 118 - H SER 111 far 0 93 0 - 5.7-6.2
QD2 LEU 86 - H SER 111 far 0 63 0 - 5.8-7.1
QG1 VAL 88 - H SER 111 far 0 97 0 - 6.9-7.4
QG2 ILE 100 - H SER 111 far 0 87 0 - 9.8-10.0
Violated in 0 structures by 0.00 A.
Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A):
1 out of 3 assignments used, quality = 0.92:
* HG2 GLU 113 + H GLU 113 OK 92 92 100 100 2.1-2.9 1.8/1267=79, 3.0/1268=69...(11)
HG2 GLN 59 - H GLU 413 far 0 78 0 - 7.1-9.7
QB GLU 90 - H GLU 113 far 0 98 0 - 9.4-9.7
Violated in 0 structures by 0.00 A.
Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLU 113 + H GLU 113 OK 100 100 100 100 2.3-3.6 1.8/1266=68, 3820=67...(11)
Violated in 0 structures by 0.00 A.
Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A):
1 out of 1 assignment used, quality = 0.64:
* HB2 GLU 113 + H GLU 113 OK 64 65 100 97 2.5-2.6 1.8/3827=53, 4.1=47...(10)
Violated in 0 structures by 0.00 A.
Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.70 A increased from 3.12 A):
2 out of 6 assignments used, quality = 1.00:
HB3 PRO 112 + H GLU 113 OK 98 100 100 98 4.0-4.2 4.3=62, 3.0/549=55...(9)
* HB3 GLU 113 + H GLU 113 OK 96 96 100 100 3.6-3.6 3827=91, 1.8/1268=87...(10)
HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.6-5.8
QB ALA 61 - H GLU 413 far 0 95 0 - 8.2-8.4
HG LEU 118 - H GLU 113 far 0 63 0 - 8.3-8.5
HB2 LEU 93 - H GLU 113 far 0 73 0 - 8.3-9.4
Violated in 0 structures by 0.00 A.
Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 5.35 A increased from 4.76 A):
2 out of 2 assignments used, quality = 1.00:
HG LEU 62 + H GLU 413 OK 100 100 100 100 3.6-5.9 2.1/1275=87, 2.1/1274=85...(14)
QB ALA 115 + H GLU 113 OK 97 97 100 100 4.9-5.1 3.1/564=83, 982/544=72...(10)
Violated in 0 structures by 0.00 A.
Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 4.72 A):
1 out of 1 assignment used, quality = 0.97:
* QB ALA 116 + H GLU 113 OK 97 97 100 100 4.3-4.6 1663=96, 1623/3.0=87...(13)
Violated in 0 structures by 0.00 A.
Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A):
0 out of 2 assignments used, quality = 0.00:
QD2 LEU 86 - H GLU 113 far 0 95 0 - 5.8-6.6
QQG VAL 104 - H GLU 113 far 0 100 0 - 7.2-7.5
Violated in 20 structures by 0.93 A.
Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A):
0 out of 2 assignments used, quality = 0.00:
QD1 LEU 65 - H GLU 413 far 0 93 0 - 6.4-7.6
QD1 LEU 87 - H GLU 113 far 0 63 0 - 8.3-8.8
Violated in 20 structures by 1.65 A.
Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.95 A increased from 4.66 A):
1 out of 1 assignment used, quality = 1.00:
QD1 LEU 62 + H GLU 413 OK 100 100 100 100 2.7-4.7 2307=87, 3837/2.9=84...(20)
Violated in 0 structures by 0.00 A.
Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A):
1 out of 1 assignment used, quality = 0.98:
QD2 LEU 62 + H GLU 413 OK 98 98 100 100 4.0-4.3 2316=94, 3836/2.9=77...(22)
Violated in 0 structures by 0.00 A.
Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A):
1 out of 4 assignments used, quality = 0.78:
* HG2 GLU 114 + H GLU 114 OK 78 78 100 100 1.8-2.2 2.5/1277=70, 3869=68...(9)
HB2 PRO 58 - H GLU 414 far 0 85 0 - 7.5-7.8
HG2 GLU 85 - H GLU 114 far 0 78 0 - 8.9-10.1
QG GLN 107 - H GLU 114 far 0 68 0 - 9.2-9.6
Violated in 0 structures by 0.00 A.
Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A):
1 out of 8 assignments used, quality = 0.88:
* QB GLU 114 + H GLU 114 OK 88 90 100 97 2.5-2.8 3.5=59, 2.5/1276=44...(13)
HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.3-5.5
HG2 PRO 109 - H GLU 114 far 0 99 0 - 6.0-6.3
QB GLU 85 - H GLU 114 far 0 71 0 - 6.9-7.6
QB GLN 59 - H GLU 414 far 0 96 0 - 8.5-8.9
HB3 PRO 58 - H GLU 414 far 0 76 0 - 8.7-9.1
HB2 LEU 118 - H GLU 114 far 0 76 0 - 8.8-9.1
HG3 PRO 40 - H GLU 114 far 0 95 0 - 9.9-12.6
Violated in 0 structures by 0.00 A.
Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 5.47 A increased from 4.61 A):
1 out of 6 assignments used, quality = 0.88:
QD2 LEU 118 + H GLU 114 OK 88 89 100 100 5.1-5.3 3882/2.9=89, 3917/534=80...(7)
QQG VAL 104 - H GLU 114 far 0 68 0 - 6.4-6.5
QG1 VAL 88 - H GLU 114 far 0 98 0 - 6.6-6.9
QD2 LEU 86 - H GLU 114 far 0 99 0 - 6.7-7.6
QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.5-10.2
QG2 ILE 100 - H GLU 114 far 0 100 0 - 9.8-10.0
Violated in 0 structures by 0.00 A.
Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.90 A increased from 4.61 A):
1 out of 2 assignments used, quality = 0.75:
* QD2 LEU 89 + H GLU 114 OK 75 76 100 98 4.3-4.7 1287/534=87...(5)
QD1 LEU 65 - H GLU 414 far 0 99 0 - 7.9-9.1
Violated in 0 structures by 0.00 A.
Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 4.01 A increased from 3.38 A):
2 out of 6 assignments used, quality = 0.99:
HB3 GLU 113 + H GLU 114 OK 97 100 100 97 3.7-3.9 4.6=67, 3827/536=57...(5)
HB3 PRO 109 + H GLU 114 OK 58 65 100 88 3.9-4.1 1283/534=60, ~3856=27...(7)
HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.9-6.1
HG LEU 118 - H GLU 114 far 0 81 0 - 6.5-6.9
HB2 LEU 93 - H GLU 114 far 0 89 0 - 8.6-9.6
QB ALA 61 - H GLU 414 far 0 83 0 - 9.3-9.5
Violated in 0 structures by 0.00 A.
Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A):
1 out of 3 assignments used, quality = 0.92:
HG2 GLU 114 + H ALA 115 OK 92 92 100 100 3.5-4.1 2.5/1282=85, 3870=83...(12)
HB2 PRO 58 - H ALA 415 far 0 96 0 - 6.4-6.6
QG GLN 105 - H ALA 115 far 0 100 0 - 8.4-10.4
Violated in 0 structures by 0.00 A.
Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A):
1 out of 7 assignments used, quality = 0.97:
QB GLU 114 + H ALA 115 OK 97 98 100 99 2.3-2.5 3859=65, 1277/534=53...(15)
HG2 PRO 109 - H ALA 115 far 0 100 0 - 3.8-4.4
HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.7-6.0
HB2 LEU 118 - H ALA 115 far 0 90 0 - 6.9-7.1
QB GLU 85 - H ALA 115 far 0 87 0 - 8.6-9.5
QB GLN 59 - H ALA 415 far 0 100 0 - 9.0-9.3
QB GLN 105 - H ALA 115 far 0 97 0 - 9.6-10.4
Violated in 0 structures by 0.00 A.
Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A):
1 out of 5 assignments used, quality = 0.94:
* HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.4-2.5 1.8/3704=63, 3701=43...(18)
HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.8-6.0
HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.9-6.2
HG LEU 96 - H ALA 115 far 0 71 0 - 8.4-9.3
QB ALA 61 - H ALA 415 far 0 99 0 - 8.6-8.9
Violated in 0 structures by 0.00 A.
Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A):
1 out of 2 assignments used, quality = 0.89:
* QB ALA 115 + H ALA 115 OK 89 90 100 98 2.1-2.2 3.1=78, 1691/565=31...(16)
HG LEU 62 - H ALA 415 far 0 63 0 - 5.7-7.3
Violated in 0 structures by 0.00 A.
Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.24 A increased from 3.77 A):
1 out of 1 assignment used, quality = 0.88:
QB ALA 116 + H ALA 115 OK 88 89 100 100 4.1-4.3 3.0/565=80, 4.7/1284=56...(10)
Violated in 3 structures by 0.00 A.
Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A):
2 out of 7 assignments used, quality = 1.00:
QD2 LEU 118 + H ALA 115 OK 100 100 100 100 3.5-4.0 3917=98, 3937/3.0=65...(18)
* QD1 LEU 118 + H ALA 115 OK 81 81 100 100 4.0-4.3 2.1/3917=71, 3942/3.0=60...(16)
QD1 LEU 93 - H ALA 115 far 0 73 0 - 4.9-5.3
QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.8-7.1
QG2 ILE 100 - H ALA 115 far 0 97 0 - 7.6-7.9
QD2 LEU 86 - H ALA 115 far 0 81 0 - 8.1-9.1
HB3 LEU 96 - H ALA 115 far 0 98 0 - 10.0-10.6
Violated in 0 structures by 0.00 A.
Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A):
1 out of 2 assignments used, quality = 0.72:
* QD2 LEU 89 + H ALA 115 OK 72 76 100 95 3.3-3.5 1680/3.1=69...(6)
QD1 LEU 65 - H ALA 415 far 0 99 0 - 7.6-8.6
Violated in 0 structures by 0.00 A.
Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 5.09 A increased from 4.79 A):
1 out of 1 assignment used, quality = 0.99:
QD1 LEU 62 + H ALA 415 OK 99 100 100 100 4.6-5.1 8310=92, 978/630=72...(6)
Violated in 4 structures by 0.00 A.
Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.98 A increased from 4.69 A):
1 out of 1 assignment used, quality = 0.73:
* HB2 ASP 120 + H ALA 117 OK 73 73 100 99 4.9-5.1 3900/2.9=66, ~1485=65...(7)
Violated in 4 structures by 0.02 A.
Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 5.20 A increased from 4.89 A):
1 out of 2 assignments used, quality = 0.99:
HB2 PRO 58 + H ALA 417 OK 99 100 100 99 4.9-5.0 2132/1659=78...(5)
HG2 GLU 114 - H ALA 117 far 0 99 0 - 6.4-6.6
Violated in 0 structures by 0.00 A.
Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 5.23 A increased from 4.41 A):
1 out of 4 assignments used, quality = 0.82:
HG2 PRO 58 + H ALA 417 OK 82 83 100 99 4.8-5.0 1621/1659=87...(4)
HB VAL 119 - H ALA 117 far 8 60 13 - 4.9-7.1
HG3 GLU 114 - H ALA 117 far 0 60 0 - 7.1-7.3
HG3 GLU 113 - H ALA 117 far 0 89 0 - 7.2-7.9
Violated in 0 structures by 0.00 A.
Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 5.08 A increased from 4.06 A):
2 out of 5 assignments used, quality = 1.00:
HB2 LEU 118 + H ALA 117 OK 99 100 100 100 5.4-5.7 1303/574=93, 3.0/1293=80...(5)
* QB GLU 114 + H ALA 117 OK 95 96 100 99 4.7-4.9 2.5/577=91, 3860/533=63...(7)
HG2 PRO 109 - H ALA 117 far 0 83 0 - 6.6-8.2
QB GLN 59 - H ALA 417 far 0 90 0 - 7.0-7.2
HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.7-8.1
Violated in 0 structures by 0.00 A.
Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A):
1 out of 5 assignments used, quality = 0.96:
HG LEU 118 + H ALA 117 OK 96 99 100 97 3.3-3.6 3912/574=77, 2.1/1297=43...(7)
HB3 GLU 113 - H ALA 117 far 0 98 0 - 5.5-6.0
HG LEU 122 - H ALA 117 far 0 99 0 - 7.8-8.7
HB3 PRO 112 - H ALA 117 far 0 85 0 - 8.7-9.0
HB2 LEU 93 - H ALA 117 far 0 100 0 - 9.9-10.8
Violated in 0 structures by 0.00 A.
Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A):
1 out of 1 assignment used, quality = 0.99:
QB ALA 116 + H ALA 117 OK 99 100 100 99 2.9-3.0 1659=90, 981/533=49...(12)
Violated in 0 structures by 0.00 A.
Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 4.65 A increased from 3.72 A):
1 out of 2 assignments used, quality = 0.99:
* QB ALA 115 + H ALA 117 OK 99 100 100 100 4.4-4.5 982/533=85, 4.7/1294=63...(9)
HG LEU 62 - H ALA 417 far 0 99 0 - 6.7-7.2
Violated in 0 structures by 0.00 A.
Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A):
1 out of 1 assignment used, quality = 1.00:
* QB ALA 117 + H ALA 117 OK 100 100 100 100 2.1-2.1 1695=100, 1694/574=42...(8)
Violated in 0 structures by 0.00 A.
Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A):
2 out of 5 assignments used, quality = 0.98:
QD2 LEU 118 + H ALA 117 OK 96 97 100 99 3.1-3.5 3916/574=80, 2.1/1293=76...(7)
QD1 LEU 118 + H ALA 117 OK 59 63 100 94 4.7-4.9 2.1/1293=76, 4.9/574=58...(5)
QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.2-7.4
QD1 ILE 100 - H ALA 117 far 0 73 0 - 8.6-9.9
QG1 VAL 88 - H ALA 117 far 0 100 0 - 8.9-9.2
Violated in 0 structures by 0.00 A.
Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.84 A increased from 4.55 A):
1 out of 1 assignment used, quality = 0.53:
* QG1 VAL 119 + H ALA 117 OK 53 65 100 81 3.9-5.1 8239/574=54, 3883/3.6=38...(4)
Violated in 3 structures by 0.04 A.
Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A):
1 out of 1 assignment used, quality = 0.99:
QD1 LEU 62 + H ALA 417 OK 99 100 100 100 4.9-5.2 1619/1659=89, 978/631=72...(5)
Violated in 2 structures by 0.01 A.
Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A):
1 out of 12 assignments used, quality = 0.92:
QB ARG 123 + H ARG 123 OK 92 96 100 96 2.1-3.1 3.5=60, 2.5/3565=33...(13)
! HG LEU 118 - H LEU 118 poor 18 24 100 76 1.7-1.9 4.8=23, 888/3.0=21...(9)
HG LEU 122 - H ARG 123 poor 16 65 25 - 1.9-4.6
HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.6-7.5
HB VAL 104 - H LEU 118 far 0 46 0 - 4.7-5.8
HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.8-5.3
HG LEU 122 - H LEU 118 far 0 24 0 - 6.0-6.5
HG LEU 118 - H ARG 123 far 0 65 0 - 7.3-8.3
HB VAL 104 - H ARG 123 far 0 100 0 - 7.5-8.6
QB ARG 123 - H LEU 118 far 0 41 0 - 7.8-9.7
HB3 GLU 125 - H LEU 118 far 0 26 0 - 9.4-15.3
HB3 PRO 126 - H ARG 123 far 0 83 0 - 9.6-12.3
Violated in 1 structures by 0.01 A.
Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.39 A increased from 3.19 A):
2 out of 9 assignments used, quality = 1.00:
* HG2 ARG 123 + H ARG 123 OK 99 100 100 99 1.9-3.6 3565=60, 2.5/4048=58...(11)
HB2 LEU 122 + H ARG 123 OK 53 73 78 92 2.2-4.3 4.5=43, 3.9/593=41...(8)
HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.8-7.1
HB ILE 100 - H ARG 123 far 0 98 0 - 5.7-7.2
HG2 ARG 103 - H ARG 123 far 0 98 0 - 6.1-7.2
HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.5-7.2
HG2 ARG 103 - H LEU 118 far 0 43 0 - 7.3-10.3
HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.9-9.3
HB ILE 100 - H LEU 118 far 0 43 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 4.56 A increased from 3.65 A):
5 out of 10 assignments used, quality = 1.00:
QD1 LEU 122 + H ARG 123 OK 98 99 100 100 3.6-4.6 3995/603=76, 4014/4.5=69...(12)
QD2 LEU 122 + H ARG 123 OK 98 98 100 100 2.4-4.8 564/3.6=82, 3991/593=66...(11)
QD1 ILE 100 + H ARG 123 OK 98 100 100 98 3.2-4.5 4039/4048=69...(7)
QG2 ILE 100 + H ARG 123 OK 55 76 98 75 4.2-5.0 ~3484=31, ~4039=29...(5)
QD1 LEU 122 + H LEU 118 OK 23 44 100 52 4.4-5.0 ~4004=40, ~528=19
QQG VAL 104 - H LEU 118 poor 14 46 98 32 4.7-5.1 3593/4.1=25, 1681/1689=8
QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.1-6.5
QQG VAL 104 - H ARG 123 far 0 100 0 - 6.5-7.6
QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.6-7.2
QD1 ILE 100 - H LEU 118 far 0 46 0 - 7.5-9.1
Violated in 0 structures by 0.00 A.
Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A):
1 out of 7 assignments used, quality = 0.99:
* HB2 LEU 118 + H LEU 118 OK 99 100 100 99 3.0-3.3 4.1=57, 3.0/3912=48...(12)
QB GLU 114 - H LEU 118 far 0 100 0 - 5.2-5.4
HG2 PRO 109 - H LEU 118 far 0 95 0 - 6.1-8.1
HG3 PRO 97 - H ARG 123 far 0 34 0 - 6.5-8.4
HB2 LEU 118 - H ARG 123 far 0 46 0 - 7.3-8.5
QB GLN 59 - H LEU 418 far 0 98 0 - 8.7-9.1
HB2 PRO 112 - H LEU 118 far 0 81 0 - 9.7-10.1
Violated in 0 structures by 0.00 A.
Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A):
1 out of 4 assignments used, quality = 0.99:
* QB ALA 117 + H LEU 118 OK 99 100 100 99 2.5-2.8 1694=97, 1695/574=65
QB ALA 117 - H ARG 123 far 0 46 0 - 7.7-8.6
HB2 LEU 96 - H ARG 123 far 0 24 0 - 8.9-10.3
HB2 LEU 96 - H LEU 118 far 0 65 0 - 9.8-10.5
Violated in 0 structures by 0.00 A.
Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A):
2 out of 9 assignments used, quality = 1.00:
* QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.9-2.1 3916=84, 2.1/3921=57...(14)
QD1 LEU 118 + H LEU 118 OK 80 81 100 100 3.4-3.5 2.1/3916=61, 3921=61...(14)
QG2 ILE 100 - H ARG 123 far 0 42 0 - 4.2-5.0
QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.1-6.5
QD1 LEU 118 - H ARG 123 far 0 32 0 - 6.5-7.7
HB3 LEU 96 - H ARG 123 far 0 43 0 - 7.3-9.0
QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.7-8.6
QD1 LEU 93 - H LEU 118 far 0 73 0 - 7.9-8.2
HB3 LEU 96 - H LEU 118 far 0 98 0 - 9.4-10.4
Violated in 0 structures by 0.00 A.
Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A):
0 out of 2 assignments used, quality = 0.00:
HB2 PHE 92 - H VAL 119 far 0 81 0 - 9.3-9.6
HB3 PHE 92 - H VAL 119 far 0 57 0 - 9.7-10.0
Violated in 20 structures by 3.16 A.
Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A):
0 out of 1 assignment used, quality = 0.00:
QB TYR 52 - H VAL 419 far 0 97 0 - 8.7-9.1
Violated in 20 structures by 4.57 A.
Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A):
0 out of 2 assignments used, quality = 0.00:
QG GLN 107 - H VAL 119 far 0 92 0 - 5.5-6.6
HG3 GLN 59 - H VAL 419 far 0 100 0 - 7.7-9.6
Violated in 20 structures by 1.62 A.
Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.79 A increased from 3.19 A):
1 out of 5 assignments used, quality = 0.90:
* HB VAL 119 + H VAL 119 OK 90 90 100 100 2.4-3.6 3967=90, 2.1/1312=86...(7)
HG2 PRO 58 - H VAL 419 poor 17 99 23 74 3.9-4.6 805/599=44, 2.3/2171=32...(4)
QG GLU 54 - H VAL 419 far 0 97 0 - 8.2-8.9
HG2 PRO 97 - H VAL 119 far 0 57 0 - 8.9-9.4
HG3 GLU 114 - H VAL 119 far 0 90 0 - 9.7-10.1
Violated in 0 structures by 0.00 A.
Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 4.03 A increased from 3.39 A):
1 out of 1 assignment used, quality = 0.71:
HB2 LEU 118 + H VAL 119 OK 71 71 100 100 3.9-4.1 1.8/1311=88, 4.5=70...(7)
Violated in 3 structures by 0.00 A.
Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A):
1 out of 1 assignment used, quality = 0.69:
HB3 LEU 118 + H VAL 119 OK 69 73 100 95 2.7-3.2 1.8/1310=58, 4.5=46...(6)
Violated in 0 structures by 0.00 A.
Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A):
1 out of 1 assignment used, quality = 0.99:
* QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.7-2.6 3969=98, 2.1/3967=47...(13)
Violated in 0 structures by 0.00 A.
Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A):
2 out of 5 assignments used, quality = 0.98:
QD1 LEU 118 + H VAL 119 OK 91 99 100 92 2.8-3.6 3921/531=45, 3.2/1311=45...(9)
QD2 LEU 118 + H VAL 119 OK 84 97 93 93 3.8-3.9 3916/531=47, 3.2/1311=45...(7)
QG2 ILE 100 - H VAL 119 far 0 71 0 - 4.0-4.4
HB3 LEU 96 - H VAL 119 far 0 100 0 - 6.9-7.7
QD1 LEU 93 - H VAL 119 far 0 97 0 - 7.2-7.7
Violated in 1 structures by 0.00 A.
Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A):
1 out of 1 assignment used, quality = 0.93:
* QD1 LEU 96 + H VAL 119 OK 93 93 100 100 4.4-4.9 3319/1312=82...(8)
Violated in 2 structures by 0.01 A.
Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.50 A increased from 5.05 A):
1 out of 1 assignment used, quality = 0.99:
* QD2 LEU 96 + H VAL 119 OK 99 99 100 100 4.4-5.9 3351=98, 3949/1312=95...(9)
Violated in 4 structures by 0.07 A.
Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 5.28 A increased from 4.45 A):
2 out of 3 assignments used, quality = 1.00:
HB VAL 119 + H GLY 121 OK 99 100 100 99 4.9-5.7 3968/597=80, 3.0/621=80
HG2 PRO 58 + H GLY 421 OK 99 99 100 100 4.9-5.1 805/597=93, 1489/1495=73...(4)
QG GLU 54 - H GLY 421 far 0 100 0 - 8.1-9.0
Violated in 0 structures by 0.00 A.
Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.56 A increased from 4.29 A):
1 out of 4 assignments used, quality = 1.00:
HG LEU 122 + H GLY 121 OK 100 100 100 100 3.8-4.4 1324/592=86, 2.1/1322=77...(10)
HB3 GLU 125 - H GLY 121 far 12 100 13 - 4.8-12.0
HG LEU 118 - H GLY 121 far 0 100 0 - 5.4-5.7
HB3 ARG 103 - H GLY 121 far 0 87 0 - 8.2-8.8
Violated in 0 structures by 0.00 A.
Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.87 A increased from 4.33 A):
1 out of 3 assignments used, quality = 0.89:
HB2 LEU 122 + H GLY 121 OK 89 89 100 100 4.3-4.8 1326/592=93, 1885=72...(10)
HG LEU 96 - H GLY 121 far 0 98 0 - 8.5-10.7
QB ALA 61 - H GLY 421 far 0 63 0 - 10.0-10.2
Violated in 0 structures by 0.00 A.
Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 5.05 A increased from 4.75 A):
1 out of 1 assignment used, quality = 0.94:
* QB ALA 117 + H GLY 121 OK 94 100 100 95 4.7-5.1 4.6/619=65, 1487/1493=61
Violated in 1 structures by 0.00 A.
Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.39 A increased from 5.07 A):
1 out of 1 assignment used, quality = 0.82:
* QG1 VAL 119 + H GLY 121 OK 82 83 100 99 4.3-5.3 4.3/597=83, 3.2/621=80...(5)
Violated in 0 structures by 0.00 A.
Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.44 A increased from 4.18 A):
1 out of 7 assignments used, quality = 0.78:
QD1 LEU 122 + H GLY 121 OK 78 78 100 99 4.2-4.4 2.1/1318=71, 3995/592=59...(9)
QD2 LEU 122 - H GLY 121 far 0 76 0 - 5.1-5.7
! QD2 LEU 118 - H GLY 121 far 0 73 0 - 5.3-5.9
QD1 ILE 100 - H GLY 121 far 0 97 0 - 5.8-7.4
QG2 ILE 100 - H GLY 121 far 0 98 0 - 5.9-6.1
QQG VAL 104 - H GLY 121 far 0 85 0 - 6.4-7.4
HB3 LEU 96 - H GLY 121 far 0 60 0 - 9.6-10.5
Violated in 1 structures by 0.00 A.
Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.15 A increased from 4.85 A):
1 out of 1 assignment used, quality = 0.94:
* HB3 ASP 120 + H LEU 122 OK 94 95 100 99 4.8-5.1 1493/592=81, 3.0/614=75...(4)
Violated in 0 structures by 0.00 A.
Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A):
1 out of 4 assignments used, quality = 0.98:
* HG LEU 122 + H LEU 122 OK 98 99 100 99 2.0-2.8 2.1/3995=46, 3.0/1326=44...(15)
HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.4-9.9
HG LEU 118 - H LEU 122 far 0 99 0 - 6.1-6.5
HB3 ARG 103 - H LEU 122 far 0 97 0 - 6.5-7.3
Violated in 0 structures by 0.00 A.
Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A):
1 out of 2 assignments used, quality = 0.88:
* HB2 LEU 122 + H LEU 122 OK 88 89 100 99 2.3-2.8 3.0/1324=45, 3986=44...(20)
HG LEU 96 - H LEU 122 far 0 98 0 - 7.8-10.4
Violated in 0 structures by 0.00 A.
Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.81 A increased from 3.20 A):
1 out of 2 assignments used, quality = 0.98:
* HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.6-3.7 1.8/1326=94, 3.9=89...(17)
HG12 ILE 100 - H LEU 122 far 0 100 0 - 4.5-5.5
Violated in 0 structures by 0.00 A.
Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 5.31 A increased from 4.72 A):
1 out of 1 assignment used, quality = 1.00:
* QG1 VAL 119 + H LEU 122 OK 100 100 100 100 4.9-5.1 3958/616=91, 2.1/3978=83...(6)
Violated in 0 structures by 0.00 A.
Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.49 A increased from 3.10 A):
2 out of 5 assignments used, quality = 1.00:
* QD1 LEU 122 + H LEU 122 OK 99 99 100 100 3.1-3.3 3995=95, 2.1/1324=81...(19)
QD2 LEU 122 + H LEU 122 OK 96 98 98 100 3.6-4.1 2.1/1324=81, 2.1/3995=67...(15)
QD1 ILE 100 - H LEU 122 far 0 100 0 - 4.5-6.2
QG2 ILE 100 - H LEU 122 far 0 76 0 - 4.9-5.3
QQG VAL 104 - H LEU 122 far 0 100 0 - 6.0-7.2
Violated in 0 structures by 0.00 A.
Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A):
0 out of 1 assignment used, quality = 0.00:
HA PRO 97 - H ARG 124 far 0 87 0 - 9.4-13.6
Violated in 20 structures by 8.70 A.
Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A):
0 out of 1 assignment used, quality = 0.00:
HA PRO 97 - H GLU 125 far 0 71 0 - 9.7-17.1
Violated in 20 structures by 10.88 A.
Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A):
1 out of 3 assignments used, quality = 0.93:
* QG GLU 125 + H GLU 125 OK 93 96 100 97 2.5-4.3 2.5/1334=83, 4.5=81, 1553/4.8=5
QG GLU 99 - H GLU 125 far 0 78 0 - 4.9-11.4
HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.9-7.4
Violated in 3 structures by 0.01 A.
Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.9-4.1 3.8=100
QG PRO 126 - H GLU 125 far 0 100 0 - 4.6-6.1
QB GLU 99 - H GLU 125 far 0 87 0 - 5.8-12.2
HB3 PRO 97 - H GLU 125 far 0 60 0 - 7.6-15.2
Violated in 2 structures by 0.01 A.
Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A):
1 out of 3 assignments used, quality = 0.88:
* HB3 GLU 125 + H GLU 125 OK 88 99 100 89 2.2-3.3 3.8=71, 2.5/1332=43, 1337/589=34
HG LEU 122 - H GLU 125 far 0 99 0 - 5.6-9.5
HB3 ARG 103 - H GLU 125 far 0 97 0 - 8.4-13.0
Violated in 0 structures by 0.00 A.
Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A):
1 out of 1 assignment used, quality = 1.00:
QG ARG 124 + H GLU 125 OK 100 100 100 100 3.0-4.5 4.8=85, 3.4/605=82...(4)
Violated in 0 structures by 0.00 A.
Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.45 A increased from 4.19 A):
1 out of 5 assignments used, quality = 0.71:
HB3 ARG 124 + H GLU 125 OK 71 71 100 100 1.9-4.3 4.7=87, 3.0/605=85...(4)
HG2 ARG 123 - H GLU 125 far 7 100 8 - 4.8-7.9
HB2 LEU 122 - H GLU 125 far 0 73 0 - 5.2-8.9
HG2 ARG 103 - H GLU 125 far 0 98 0 - 6.7-11.9
HB ILE 100 - H GLU 125 far 0 98 0 - 7.3-13.1
Violated in 0 structures by 0.00 A.
Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.02 A increased from 3.78 A):
1 out of 4 assignments used, quality = 0.56:
HB3 GLU 125 + H ARG 124 OK 56 99 100 57 3.3-3.9 1334/589=57
HG LEU 122 - H ARG 124 far 0 99 0 - 4.8-6.9
HB3 ARG 103 - H ARG 124 far 0 97 0 - 6.3-10.0
HG LEU 118 - H ARG 124 far 0 99 0 - 9.9-11.4
Violated in 0 structures by 0.00 A.
Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.99 A increased from 3.55 A):
2 out of 4 assignments used, quality = 0.98:
HB3 ARG 124 + H ARG 124 OK 95 96 100 100 2.6-4.0 4.0=100
HG2 ARG 123 + H ARG 124 OK 53 97 70 79 2.2-5.5 4034/3.6=54, 4044/591=50
HG2 ARG 103 - H ARG 124 far 0 78 0 - 5.1-9.5
HB ILE 100 - H ARG 124 far 0 100 0 - 5.8-9.4
Violated in 0 structures by 0.00 A.
Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.20 A increased from 3.95 A):
1 out of 1 assignment used, quality = 0.80:
* QG ARG 124 + H ARG 124 OK 80 81 100 99 1.9-4.0 4.5=82, 573/3.0=62...(7)
Violated in 0 structures by 0.00 A.
Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.50 A increased from 5.10 A):
2 out of 5 assignments used, quality = 0.97:
QD1 ILE 100 + H ARG 124 OK 94 100 98 97 2.7-6.1 4039/4.0=81, 3484/3.6=78...(4)
* QD2 LEU 122 + H ARG 124 OK 50 98 73 70 2.6-6.4 3992/591=65, 934/3.6=14
QG2 ILE 100 - H ARG 124 far 8 76 10 - 5.4-7.4
QD1 LEU 122 - H ARG 124 poor 5 99 25 21 5.3-6.9 1302/609=20
QQG VAL 104 - H ARG 124 far 0 100 0 - 7.9-9.8
Violated in 0 structures by 0.00 A.
Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 5.50 A increased from 4.94 A):
1 out of 1 assignment used, quality = 0.94:
QD2 LEU 73 + H TRP 72 OK 94 95 100 100 4.2-5.3 2.1/283=86, 1789/315=84...(10)
Violated in 0 structures by 0.00 A.
Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 5.06 A increased from 4.77 A):
1 out of 3 assignments used, quality = 0.90:
* QD2 LEU 93 + HE21 GLN 105 OK 90 90 100 99 3.5-5.0 2.1/1224=85, 1231/1.7=67...(9)
QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 6.6-8.3
QD1 LEU 45 - HE21 GLN 105 far 0 99 0 - 9.9-12.8
Violated in 0 structures by 0.00 A.
Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.57 A increased from 4.30 A):
2 out of 10 assignments used, quality = 0.91:
HB2 LEU 45 + H ARG 44 OK 71 83 100 86 4.5-5.0 685/124=69, 665/127=48
HB3 GLU 53 + H GLU 54 OK 70 70 100 99 4.3-4.5 4.6=99
HB3 GLU 41 - H ARG 44 far 2 83 3 - 5.1-5.7
HG3 ARG 123 - H GLU 354 far 0 55 0 - 5.2-7.5
QB ARG 48 - H ARG 44 far 0 99 0 - 6.0-7.1
HB2 LEU 86 - H ARG 44 far 0 97 0 - 7.4-8.4
HB3 ARG 124 - H GLU 354 far 0 55 0 - 9.2-13.3
QB LEU 84 - H ARG 344 far 0 83 0 - 9.4-10.4
HB3 ARG 74 - H ARG 44 far 0 78 0 - 9.5-10.9
HB2 ARG 108 - H ARG 44 far 0 96 0 - 9.9-12.2
Violated in 0 structures by 0.00 A.
Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A):
1 out of 8 assignments used, quality = 0.78:
* QG GLU 54 + H GLU 54 OK 78 82 100 95 1.7-2.0 101/2.9=73, 4.6=64...(5)
HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.1-6.3
HG2 PRO 97 - H GLU 354 far 0 63 0 - 7.4-8.1
HB VAL 119 - H GLU 354 far 0 81 0 - 7.7-9.3
HG2 PRO 58 - H GLU 54 far 0 81 0 - 8.6-8.8
HB2 PRO 38 - H ARG 44 far 0 100 0 - 9.1-9.4
HB2 LEU 89 - H ARG 44 far 0 100 0 - 9.2-9.7
HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.4-11.8
Violated in 0 structures by 0.00 A.
Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A):
2 out of 6 assignments used, quality = 0.98:
HH2 TRP 72 + HE ARG 48 OK 94 100 100 94 3.0-4.9 134=88, 1982/2.5=28...(4)
QE PHE 47 + HE ARG 48 OK 68 71 100 96 2.1-3.4 2.2/1346=65, ~1981=48...(6)
HZ2 TRP 72 - HE ARG 48 far 11 60 18 - 4.8-6.8
QE PHE 47 - HE ARG 348 far 0 71 0 - 7.5-9.2
HH2 TRP 72 - HE ARG 348 far 0 100 0 - 7.9-9.0
HZ2 TRP 72 - HE ARG 348 far 0 60 0 - 9.6-10.7
Violated in 0 structures by 0.00 A.
Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 5.12 A increased from 4.82 A):
1 out of 4 assignments used, quality = 0.53:
HZ PHE 47 + HE ARG 48 OK 53 83 100 64 3.8-5.1 2.2/1345=36, ~1982=32, ~1988=18
HD1 TRP 72 - HE ARG 48 far 0 76 0 - 7.9-10.1
HZ PHE 47 - HE ARG 348 far 0 83 0 - 8.1-9.9
H LEU 86 - HE ARG 48 far 0 97 0 - 9.2-11.0
Violated in 1 structures by 0.00 A.
Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A):
1 out of 2 assignments used, quality = 1.00:
* QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100
QD ARG 48 - HE ARG 348 far 0 100 0 - 7.0-9.5
Violated in 0 structures by 0.00 A.
Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A):
1 out of 7 assignments used, quality = 0.97:
* QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.2 3.2=100
QB ALA 43 - HE ARG 48 far 0 85 0 - 7.5-9.1
QB ALA 95 - HE ARG 348 far 0 90 0 - 7.7-9.2
QG ARG 48 - HE ARG 348 far 0 97 0 - 8.5-10.2
HG LEU 45 - HE ARG 48 far 0 95 0 - 8.6-10.7
QG ARG 46 - HE ARG 48 far 0 85 0 - 10.0-10.8
Violated in 0 structures by 0.00 A.
Peak 1349 from n15no.peaks (1.78, 9.93, 118.12 ppm; 4.71 A):
1 out of 7 assignments used, quality = 1.00:
* QB ARG 48 + HE ARG 48 OK 100 100 100 100 2.9-4.3 4.3=100
HB2 LEU 86 - HE ARG 48 far 0 95 0 - 6.6-8.8
HG LEU 86 - HE ARG 48 far 0 63 0 - 7.7-11.4
QB LEU 84 - HE ARG 348 far 0 78 0 - 8.2-9.5
HB2 LEU 45 - HE ARG 48 far 0 78 0 - 8.8-10.2
QB ARG 48 - HE ARG 348 far 0 100 0 - 9.4-11.4
HG3 PRO 109 - HE ARG 48 far 0 60 0 - 9.8-12.2
Violated in 0 structures by 0.00 A.
Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A):
1 out of 3 assignments used, quality = 1.00:
* HA ARG 48 + HE ARG 48 OK 100 100 100 100 2.9-4.8 1173/2.5=96, 6.3=60...(5)
HD3 PRO 112 - HE ARG 48 far 0 65 0 - 8.6-10.4
HA2 GLY 110 - HE ARG 48 far 0 93 0 - 9.6-11.9
Violated in 0 structures by 0.00 A.
Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1355 from n15no.peaks (0.67, 10.32, 129.30 ppm; 4.48 A):
1 out of 2 assignments used, quality = 0.99:
* QD1 LEU 86 + HE1 TRP 72 OK 99 99 100 100 2.4-3.7 225/2.6=78, 2.1/1356=74...(19)
Violated in 0 structures by 0.00 A.
Peak 1356 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A):
1 out of 6 assignments used, quality = 0.99:
* QD2 LEU 86 + HE1 TRP 72 OK 99 99 100 100 2.0-3.3 2.1/1355=74, 193/2.8=66...(17)
QG1 VAL 88 - HE1 TRP 72 far 0 92 0 - 7.7-8.7
QG2 VAL 77 - HE1 TRP 72 far 0 98 0 - 8.5-9.1
QQG VAL 104 - HE1 TRP 72 far 0 79 0 - 9.6-10.5
QG1 VAL 77 - HE1 TRP 72 far 0 96 0 - 10.0-11.6
Violated in 0 structures by 0.00 A.
Peak 1357 from n15no.peaks (1.35, 10.32, 129.30 ppm; 5.01 A):
1 out of 3 assignments used, quality = 0.97:
HB3 LEU 86 + HE1 TRP 72 OK 97 97 100 100 3.5-4.6 191/2.8=86, 3.2/1355=74...(22)
HB3 LEU 89 - HE1 TRP 72 far 0 93 0 - 5.8-6.4
Violated in 0 structures by 0.00 A.
Peak 1358 from n15no.peaks (1.78, 10.32, 129.30 ppm; 4.94 A):
2 out of 12 assignments used, quality = 0.96:
HB2 LEU 86 + HE1 TRP 72 OK 83 83 100 100 2.0-3.4 1.8/1357=79...(22)
HG LEU 86 + HE1 TRP 72 OK 76 76 100 100 1.7-5.1 2.1/1355=85, 2.1/1356=85...(18)
HB3 GLU 41 - HE1 TRP 72 far 0 94 0 - 7.0-7.9
HG2 ARG 78 - HE1 TRP 72 far 0 90 0 - 7.3-8.5
QB ARG 48 - HE1 TRP 72 far 0 99 0 - 7.4-9.3
HG LEU 87 - HE1 TRP 72 far 0 69 0 - 7.5-9.1
HB3 ARG 74 - HE1 TRP 72 far 0 92 0 - 8.2-9.9
QE MET 83 - HE1 TRP 72 far 0 96 0 - 8.3-9.4
HG LEU 87 - HE1 TRP 372 far 0 69 0 - 8.4-9.3
QB LEU 84 - HE1 TRP 372 far 0 61 0 - 8.6-9.8
QB LEU 84 - HE1 TRP 72 far 0 61 0 - 9.0-9.5
HB2 LEU 45 - HE1 TRP 72 far 0 61 0 - 9.1-10.1
Violated in 0 structures by 0.00 A.
Peak 1359 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A):
0 out of 5 assignments used, quality = 0.00:
HB2 LEU 87 - HE1 TRP 72 far 0 58 0 - 6.8-7.5
HG2 GLU 41 - HE1 TRP 72 far 0 85 0 - 7.5-9.3
HB VAL 88 - HE1 TRP 72 far 0 69 0 - 8.1-10.4
HG3 GLU 114 - HE1 TRP 72 far 0 61 0 - 8.2-9.0
HB2 LEU 87 - HE1 TRP 372 far 0 58 0 - 8.8-9.4
Violated in 20 structures by 1.37 A.
Peak 1360 from n15no.peaks (1.51, 10.32, 129.30 ppm; 5.37 A increased from 5.05 A):
1 out of 4 assignments used, quality = 0.97:
HB2 ARG 44 + HE1 TRP 72 OK 97 97 100 100 5.1-5.5 1.8/261=93, ~226=71...(10)
HB3 ARG 78 - HE1 TRP 72 far 0 87 0 - 8.5-8.9
HB3 LEU 68 - HE1 TRP 72 far 0 99 0 - 9.7-11.2
Violated in 2 structures by 0.01 A.
Peak 1361 from n15no.peaks (1.60, 10.32, 129.30 ppm; 5.50 A increased from 5.12 A):
0 out of 5 assignments used, quality = 0.00:
QB ALA 43 - HE1 TRP 72 far 15 98 15 - 6.0-6.4
?HB3 LEU 73 - HE1 TRP 72 far 5 47 10 - 6.0-6.9
QG ARG 48 - HE1 TRP 72 far 0 89 0 - 6.6-9.1
QG ARG 74 - HE1 TRP 72 far 0 89 0 - 7.0-8.0
HG LEU 45 - HE1 TRP 72 far 0 93 0 - 8.6-10.7
Violated in 1 structures by 0.00 A.
Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 38 + HA PRO 38 OK 100 100 - 100
Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100
HG2 PRO 40 - HA PRO 38 far 0 100 0 - 9.1-9.2
Violated in 0 structures by 0.00 A.
Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.50 A increased from 3.12 A):
1 out of 2 assignments used, quality = 1.00:
* QG PRO 38 + HA PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100
HB2 GLU 41 - HA PRO 38 far 0 99 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A):
1 out of 1 assignment used, quality = 1.00:
* QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100
Violated in 0 structures by 0.00 A.
Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100
Violated in 0 structures by 0.00 A.
Peak 6 from c13no.peaks (2.27, 2.27, 32.81 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 PRO 38 + HB2 PRO 38 OK 100 100 - 100
Peak 7 from c13no.peaks (2.04, 2.27, 32.81 ppm; 2.45 A):
1 out of 1 assignment used, quality = 1.00:
* QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100
Violated in 0 structures by 0.00 A.
Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A):
1 out of 1 assignment used, quality = 1.00:
* QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100
Violated in 0 structures by 0.00 A.
Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 40 + HA PRO 40 OK 100 100 - 100
Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A):
2 out of 3 assignments used, quality = 1.00:
* QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100
HB3 TRP 72 + HA PRO 40 OK 60 65 100 92 4.4-4.7 3.9/51=75, 2633/1631=47...(5)
HA ARG 44 - HA PRO 40 far 0 100 0 - 6.0-6.5
Violated in 0 structures by 0.00 A.
Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100
HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.9-8.2
HG3 GLU 67 - HA PRO 40 far 0 95 0 - 9.7-12.3
Violated in 0 structures by 0.00 A.
Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A):
1 out of 2 assignments used, quality = 1.00:
* HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 4.1-4.1 3.6=100
HA2 GLY 110 - HA PRO 40 far 0 68 0 - 7.4-9.2
Violated in 0 structures by 0.00 A.
Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-3.6 3.6=100
Violated in 0 structures by 0.00 A.
Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100
Violated in 0 structures by 0.00 A.
Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB PRO 40 + QB PRO 40 OK 100 100 - 100
Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.99 A):
1 out of 5 assignments used, quality = 1.00:
* HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100
HG3 GLU 114 - QB PRO 40 far 0 100 0 - 7.4-9.5
HB2 LEU 89 - QB PRO 40 far 0 100 0 - 7.6-8.8
HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.9-9.1
HG3 GLU 76 - QB PRO 40 far 0 89 0 - 9.1-12.2
Violated in 0 structures by 0.00 A.
Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.75 A):
1 out of 2 assignments used, quality = 1.00:
* HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 3.5-3.5 2.9=100
HA2 GLY 110 - QB PRO 40 far 5 68 8 - 5.1-7.1
Violated in 0 structures by 0.00 A.
Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-2.9 2.9=100
Violated in 0 structures by 0.00 A.
Peak 19 from c13no.peaks (4.47, 4.47, 58.24 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA GLU 41 + HA GLU 41 OK 100 100 - 100
Peak 20 from c13no.peaks (2.05, 4.47, 58.24 ppm; 3.98 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.4 3.0=100
QG PRO 38 - HA GLU 41 far 0 99 0 - 8.0-8.1
HB3 PRO 38 - HA GLU 41 far 0 63 0 - 8.2-8.5
HG LEU 68 - HA GLU 41 far 0 96 0 - 9.9-12.6
Violated in 0 structures by 0.00 A.
Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.5-2.6 3.0=100
HG LEU 86 - HA GLU 41 far 0 97 0 - 6.3-10.5
QB ARG 48 - HA GLU 41 far 0 95 0 - 6.9-8.6
Violated in 0 structures by 0.00 A.
Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.42 A increased from 4.16 A):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 3.5-4.2 4.2=100
Violated in 0 structures by 0.00 A.
Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.4 3.0=100
HA PRO 109 - HB2 GLU 41 far 0 100 0 - 6.7-8.5
Violated in 0 structures by 0.00 A.
Peak 24 from c13no.peaks (2.05, 2.05, 29.39 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100
Peak 25 from c13no.peaks (1.80, 2.05, 29.39 ppm; 2.90 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100
HG LEU 86 - HB2 GLU 41 far 0 97 0 - 7.2-11.4
QB ARG 48 - HB2 GLU 41 far 0 95 0 - 8.7-10.5
Violated in 0 structures by 0.00 A.
Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.76 A increased from 2.60 A):
1 out of 2 assignments used, quality = 0.85:
* HG2 GLU 41 + HB2 GLU 41 OK 85 100 100 85 2.4-2.8 3.0=78, 734/736=32
QB GLN 107 - HB2 GLU 41 far 0 89 0 - 9.2-11.0
Violated in 2 structures by 0.00 A.
Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A):
1 out of 3 assignments used, quality = 1.00:
* HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.5-2.6 3.0=100
HA PRO 109 - HB3 GLU 41 far 0 100 0 - 7.5-8.4
HA SER 79 - HB3 ARG 74 far 0 70 0 - 8.9-9.5
Violated in 0 structures by 0.00 A.
Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100
QG PRO 38 - HB3 ARG 74 far 0 91 0 - 7.7-9.1
HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 8.2-8.7
QG PRO 38 - HB3 GLU 41 far 0 99 0 - 8.4-8.9
Violated in 0 structures by 0.00 A.
Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100
HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100
Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A):
1 out of 2 assignments used, quality = 1.00:
* HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100
QB GLN 107 - HB3 GLU 41 far 0 89 0 - 9.4-10.4
Violated in 0 structures by 0.00 A.
Peak 31 from c13no.peaks (4.06, 4.06, 55.20 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HA ALA 42 + HA ALA 42 OK 100 100 - 100
HA ALA 43 + HA ALA 43 OK 89 89 - 100
Peak 32 from c13no.peaks (1.44, 4.06, 55.20 ppm; 2.76 A):
1 out of 2 assignments used, quality = 1.00:
* QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100
QB ALA 42 - HA ALA 43 far 0 96 0 - 3.7-3.8
Violated in 0 structures by 0.00 A.
Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A):
1 out of 5 assignments used, quality = 1.00:
* HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100
HA2 GLY 39 - QB ALA 42 far 12 100 13 - 3.0-3.7
HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.8
HA LEU 68 - QB ALA 42 far 0 99 0 - 7.1-8.3
HA LEU 96 - QB ALA 102 far 0 64 0 - 8.4-8.7
Violated in 0 structures by 0.00 A.
Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* QB ALA 42 + QB ALA 42 OK 100 100 - 100
QB ALA 102 + QB ALA 102 OK 66 66 - 100
Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA ALA 43 + HA ALA 43 OK 100 100 - 100
* HA ALA 42 + HA ALA 42 OK 89 89 - 100
Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A):
1 out of 8 assignments used, quality = 1.00:
* QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100
HG LEU 45 - HA ALA 42 far 5 94 5 - 3.2-5.7
HG LEU 45 - HA ALA 43 far 0 99 0 - 3.8-7.8
QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0
QG ARG 48 - HA ALA 43 far 0 98 0 - 7.0-9.5
QG ARG 74 - HA ALA 43 far 0 76 0 - 7.6-8.3
QG ARG 48 - HA ALA 42 far 0 92 0 - 8.1-10.6
QG ARG 74 - HA ALA 42 far 0 68 0 - 9.8-10.7
Violated in 0 structures by 0.00 A.
Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A):
1 out of 4 assignments used, quality = 1.00:
* HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100
HA LEU 68 - QB ALA 43 poor 6 83 30 23 2.9-4.1 196/1633=23
HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0
HA2 GLY 39 - QB ALA 43 far 0 92 0 - 5.7-6.0
Violated in 0 structures by 0.00 A.
Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB ALA 43 + QB ALA 43 OK 100 100 - 100
Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ARG 44 + HA ARG 44 OK 100 100 - 100
Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100
HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100
Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A):
2 out of 3 assignments used, quality = 1.00:
* HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100
HG LEU 62 + HB2 LEU 62 OK 97 100 100 97 2.4-2.7 3.0=88, 884/883=38...(9)
QB ALA 115 - HB2 LEU 362 far 0 91 0 - 7.1-7.9
Violated in 0 structures by 0.00 A.
Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.29 A):
1 out of 5 assignments used, quality = 1.00:
* HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100
QG ARG 66 - HB2 LEU 62 far 0 73 0 - 4.8-5.8
QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.4-6.0
QG ARG 48 - HB2 LEU 45 far 0 100 0 - 5.7-8.0
QB ALA 95 - HB2 LEU 362 far 0 100 0 - 8.2-8.5
Violated in 0 structures by 0.00 A.
Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.99 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100
QB ARG 48 - HB3 LEU 45 far 0 65 0 - 4.8-5.5
HB2 ARG 108 - HB3 LEU 45 far 0 99 0 - 6.9-10.5
HG3 PRO 109 - HB3 LEU 45 far 0 99 0 - 9.9-12.7
Violated in 0 structures by 0.00 A.
Peak 46 from c13no.peaks (1.39, 1.39, 42.19 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100
Peak 47 from c13no.peaks (1.61, 1.39, 42.19 ppm; 3.40 A):
1 out of 3 assignments used, quality = 1.00:
* HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.0 3.0=100
QG ARG 48 - HB3 LEU 45 far 0 100 0 - 5.6-7.5
QB ALA 43 - HB3 LEU 45 far 0 99 0 - 6.6-7.1
Violated in 0 structures by 0.00 A.
Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HA ARG 46 + HA ARG 46 OK 100 100 - 100
HA GLN 59 + HA GLN 59 OK 34 34 - 100
Peak 51 from c13no.peaks (1.92, 3.98, 60.00 ppm; 3.18 A):
1 out of 5 assignments used, quality = 1.00:
* QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.5-2.5 2.5=100
HB3 GLU 113 - HA GLN 359 far 0 56 0 - 5.6-6.2
HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.4-7.8
HB3 PRO 112 - HA GLN 359 far 0 47 0 - 7.5-8.0
HG LEU 118 - HA GLN 359 far 0 53 0 - 9.2-9.6
Violated in 0 structures by 0.00 A.
Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.52 A):
1 out of 2 assignments used, quality = 1.00:
* QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-2.1 1167=95, 2.1/1170=60...(8)
QG ARG 48 - HA ARG 46 far 0 60 0 - 6.1-7.6
Violated in 0 structures by 0.00 A.
Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A):
1 out of 4 assignments used, quality = 1.00:
* QD ARG 46 + HA ARG 46 OK 100 100 100 100 3.3-3.7 1170=100, 2.1/52=88...(7)
HB2 PHE 50 - HA ARG 46 far 0 100 0 - 5.6-7.3
HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.7-6.0
HD2 ARG 108 - HA ARG 46 far 0 89 0 - 9.6-14.4
Violated in 0 structures by 0.00 A.
Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A):
2 out of 7 assignments used, quality = 1.00:
* HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.5-2.5 2.5=100
HA ILE 100 + HB3 ARG 103 OK 21 29 100 74 2.2-2.4 3455/1.8=30, 3548/3.0=29...(9)
QA GLY 127 - HB3 ARG 103 far 0 54 0 - 6.0-15.9
QA GLY 106 - HB3 ARG 103 far 0 30 0 - 6.5-6.8
HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.5-7.6
HA GLN 71 - QB ARG 46 far 0 100 0 - 8.1-8.6
QA GLY 121 - HB3 ARG 103 far 0 61 0 - 8.5-9.0
Violated in 0 structures by 0.00 A.
Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* QB ARG 46 + QB ARG 46 OK 100 100 - 100
HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100
Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A):
1 out of 2 assignments used, quality = 1.00:
* QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.0 2.1=100
QG ARG 48 - QB ARG 46 far 0 60 0 - 6.0-7.8
Violated in 0 structures by 0.00 A.
Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A):
2 out of 7 assignments used, quality = 1.00:
* QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.1 2.9=100
QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 2.0-3.3 3.4=94, 3552/3.0=45...(14)
HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.4-4.9
HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.3-7.1
HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 8.4-8.5
HD2 ARG 70 - QB ARG 46 far 0 68 0 - 9.3-10.3
HD2 ARG 108 - QB ARG 46 far 0 89 0 - 9.8-14.0
Violated in 0 structures by 0.00 A.
Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA PHE 47 + HA PHE 47 OK 100 100 - 100
Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A):
2 out of 3 assignments used, quality = 1.00:
HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.3-3.0 3.0=100
HB2 PHE 50 + HA PHE 47 OK 81 93 100 87 2.9-4.5 2013/2486=67, 2014/2379=61
QD ARG 46 - HA PHE 47 far 0 85 0 - 6.3-6.4
Violated in 0 structures by 0.00 A.
Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.4-3.0 3.0=100
HB3 PHE 92 - HA PHE 347 far 0 90 0 - 8.4-9.0
Violated in 0 structures by 0.00 A.
Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A):
1 out of 1 assignment used, quality = 1.00:
HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100
Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 PHE 92 - HB2 PHE 347 far 0 90 0 - 9.6-10.5
Violated in 0 structures by 0.00 A.
Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A):
1 out of 3 assignments used, quality = 1.00:
* HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.4-3.0 3.0=100
HA PHE 47 - HB3 PHE 392 far 0 67 0 - 8.4-9.0
HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 10.0-10.3
Violated in 0 structures by 0.00 A.
Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A):
1 out of 5 assignments used, quality = 1.00:
* HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100
HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 5.2-6.7
HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 6.0-7.2
QD ARG 46 - HB3 PHE 47 far 0 85 0 - 6.3-6.5
HB2 PHE 47 - HB3 PHE 392 far 0 67 0 - 9.6-10.5
Violated in 0 structures by 0.00 A.
Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100
HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100
Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA CYS 49 + HA CYS 49 OK 100 100 - 100
Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.78 A):
1 out of 1 assignment used, quality = 1.00:
* HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A):
1 out of 2 assignments used, quality = 1.00:
HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.5-3.0 3.0=100
HB3 HIS 51 - HA CYS 49 far 0 98 0 - 6.3-6.8
Violated in 0 structures by 0.00 A.
Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A):
1 out of 1 assignment used, quality = 1.00:
* HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100
Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 7.0-8.1
Violated in 0 structures by 0.00 A.
Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A):
1 out of 1 assignment used, quality = 1.00:
* HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.5-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100
Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA PHE 50 + HA PHE 50 OK 100 100 - 100
HA GLU 99 + HA GLU 99 OK 80 80 - 100
Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.94 A):
1 out of 5 assignments used, quality = 1.00:
* HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.5-3.0 3.0=100
QD ARG 103 - HA GLU 99 far 0 74 0 - 5.6-5.8
HB2 PHE 47 - HA PHE 50 far 0 93 0 - 7.5-8.1
QD ARG 46 - HA PHE 50 far 0 100 0 - 7.7-8.6
HD3 PRO 97 - HA GLU 99 far 0 58 0 - 8.0-8.1
Violated in 0 structures by 0.00 A.
Peak 78 from c13no.peaks (2.61, 4.14, 60.10 ppm; 4.15 A):
1 out of 1 assignment used, quality = 1.00:
* HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A):
1 out of 2 assignments used, quality = 1.00:
* HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.5-3.0 3.0=100
HA GLN 64 - HB2 PHE 50 far 0 81 0 - 7.3-8.6
Violated in 0 structures by 0.00 A.
Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100
Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100
HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 7.8-9.6
Violated in 0 structures by 0.00 A.
Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A):
1 out of 2 assignments used, quality = 1.00:
* HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100
HA GLN 64 - HB3 PHE 50 far 0 81 0 - 6.9-9.3
Violated in 0 structures by 0.00 A.
Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100
HB2 PHE 47 - HB3 PHE 50 far 0 93 0 - 5.3-6.9
QD ARG 46 - HB3 PHE 50 far 0 100 0 - 7.4-9.5
Violated in 0 structures by 0.00 A.
Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100
Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA HIS 51 + HA HIS 51 OK 100 100 - 100
Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A):
1 out of 1 assignment used, quality = 1.00:
* HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A):
1 out of 1 assignment used, quality = 1.00:
* HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 88 from c13no.peaks (2.96, 2.96, 31.29 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 HIS 51 + HB2 HIS 51 OK 100 100 - 100
Peak 89 from c13no.peaks (4.10, 4.10, 59.08 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
* HA TYR 52 + HA TYR 52 OK 100 100 - 100
HA GLU 114 + HA GLU 114 OK 59 59 - 100
HA GLN 64 + HA GLN 64 OK 53 53 - 100
Peak 90 from c13no.peaks (2.78, 4.10, 59.08 ppm; 3.59 A):
1 out of 2 assignments used, quality = 1.00:
* QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.3-2.4 2.5=100
HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.4-8.8
Violated in 0 structures by 0.00 A.
Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A):
1 out of 2 assignments used, quality = 1.00:
* HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.3-2.4 2.5=100
HD2 PRO 58 - QB TYR 52 far 0 97 0 - 6.8-7.1
Violated in 0 structures by 0.00 A.
Peak 92 from c13no.peaks (2.78, 2.78, 39.76 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB TYR 52 + QB TYR 52 OK 100 100 - 100
Peak 93 from c13no.peaks (4.23, 4.23, 55.13 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HA GLU 53 + HA GLU 53 OK 100 100 - 100
HA ALA 117 + HA ALA 117 OK 96 96 - 100
Peak 94 from c13no.peaks (1.97, 4.23, 55.13 ppm; 3.52 A):
1 out of 6 assignments used, quality = 1.00:
* HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.6-2.6 3.0=100
QB ARG 123 - HA GLU 353 far 0 100 0 - 7.2-9.2
QB ARG 123 - HA ALA 117 far 0 99 0 - 7.6-9.2
HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.8-8.2
HB VAL 104 - HA ALA 117 far 0 96 0 - 7.9-8.9
HB3 PRO 126 - HA GLU 353 far 0 99 0 - 9.3-22.1
Violated in 0 structures by 0.00 A.
Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A):
1 out of 3 assignments used, quality = 1.00:
* QG GLU 53 + HA GLU 53 OK 100 100 100 100 3.3-3.3 3.4=100
HB2 LEU 118 - HA ALA 117 far 0 54 0 - 6.1-6.3
HB2 GLU 60 - HA GLU 53 far 0 71 0 - 7.9-8.3
Violated in 0 structures by 0.00 A.
Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.42 A increased from 3.22 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLU 53 + QG GLU 53 OK 100 100 100 100 3.3-3.3 3.4=99, 2.9/2093=54...(8)
HA THR 56 - QG GLU 53 far 0 83 0 - 5.3-5.4
HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.8-6.0
HA GLU 60 - QG GLU 53 far 0 97 0 - 6.5-6.9
Violated in 0 structures by 0.00 A.
Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.3-2.3 2.5=100
HB2 LEU 65 - QG GLU 53 far 0 65 0 - 7.4-8.6
QB ARG 123 - QG GLU 353 far 0 100 0 - 7.9-9.4
Violated in 0 structures by 0.00 A.
Peak 98 from c13no.peaks (2.15, 2.15, 36.37 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QG GLU 53 + QG GLU 53 OK 100 100 - 100
Peak 99 from c13no.peaks (3.83, 3.83, 59.07 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA GLU 54 + HA GLU 54 OK 100 100 - 100
Peak 100 from c13no.peaks (2.02, 3.83, 59.07 ppm; 3.08 A):
1 out of 3 assignments used, quality = 1.00:
* QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.3-2.3 2.5=100
HB3 GLU 60 - HA GLU 54 far 0 95 0 - 6.8-8.4
HB3 PRO 97 - HA GLU 354 far 0 89 0 - 8.4-8.9
Violated in 0 structures by 0.00 A.
Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A):
1 out of 4 assignments used, quality = 1.00:
* QG GLU 54 + HA GLU 54 OK 100 100 100 100 2.5-2.6 2188=99, 1344/2.9=38...(7)
HG2 PRO 58 - HA GLU 54 far 0 100 0 - 6.4-6.6
HB VAL 119 - HA GLU 354 far 0 99 0 - 6.5-7.6
HG2 PRO 97 - HA GLU 354 far 0 83 0 - 8.1-8.8
Violated in 0 structures by 0.00 A.
Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A):
1 out of 5 assignments used, quality = 1.00:
* HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.3-2.3 2.5=100
QA GLY 128 - QB GLU 354 far 0 99 0 - 4.8-16.6
HD3 PRO 58 - QB GLU 54 far 0 90 0 - 6.2-6.4
HD2 PRO 97 - QB GLU 354 far 0 95 0 - 6.6-7.0
HD2 PRO 126 - QB GLU 354 far 0 98 0 - 7.3-13.7
Violated in 0 structures by 0.00 A.
Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB GLU 54 + QB GLU 54 OK 100 100 - 100
Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A):
1 out of 4 assignments used, quality = 1.00:
* QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.1-2.1 2.1=100
HB VAL 119 - QB GLU 354 far 0 99 0 - 6.4-7.9
HG2 PRO 97 - QB GLU 354 far 0 83 0 - 6.8-7.4
HG2 PRO 58 - QB GLU 54 far 0 100 0 - 7.1-7.4
Violated in 0 structures by 0.00 A.
Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ALA 55 + HA ALA 55 OK 100 100 - 100
Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A):
1 out of 1 assignment used, quality = 1.00:
* QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A):
1 out of 3 assignments used, quality = 1.00:
* HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100
HB THR 56 - QB ALA 55 far 0 97 0 - 3.7-3.8
HA THR 56 - QB ALA 55 far 0 68 0 - 4.0-4.1
Violated in 0 structures by 0.00 A.
Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB ALA 55 + QB ALA 55 OK 100 100 - 100
Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA THR 56 + HA THR 56 OK 100 100 - 100
Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.55 A increased from 2.40 A):
1 out of 3 assignments used, quality = 0.99:
* HB THR 56 + HA THR 56 OK 99 100 100 99 2.4-2.4 112=95, 2119/3.0=25...(11)
HA ALA 55 - HA THR 56 far 0 97 0 - 4.6-4.6
HA ALA 61 - HA THR 56 far 0 68 0 - 8.3-8.6
Violated in 0 structures by 0.00 A.
Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.24 A increased from 3.05 A):
1 out of 1 assignment used, quality = 1.00:
* QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.2-3.2 3.2=100
Violated in 0 structures by 0.00 A.
Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A):
1 out of 3 assignments used, quality = 1.00:
* HA THR 56 + HB THR 56 OK 100 100 100 100 2.4-2.4 110=100, 3.0/2119=26...(11)
HA ALA 55 - HB THR 56 far 0 68 0 - 5.5-5.5
HA GLU 53 - HB THR 56 far 0 83 0 - 7.2-7.4
Violated in 0 structures by 0.00 A.
Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB THR 56 + HB THR 56 OK 100 100 - 100
Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A):
1 out of 1 assignment used, quality = 1.00:
* QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 115 from c13no.peaks (4.61, 4.61, 66.09 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 58 + HA PRO 58 OK 100 100 - 100
Peak 116 from c13no.peaks (2.39, 4.61, 66.09 ppm; 4.18 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100
HG2 GLU 60 - HA PRO 58 far 0 95 0 - 6.8-7.3
Violated in 0 structures by 0.00 A.
Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100
HB2 PRO 112 - HA PRO 358 far 0 76 0 - 7.3-7.8
HG3 PRO 97 - HA PRO 358 far 0 71 0 - 9.3-9.7
Violated in 0 structures by 0.00 A.
Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A):
1 out of 2 assignments used, quality = 1.00:
* HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100
HG3 GLU 113 - HA PRO 358 far 0 60 0 - 8.9-10.3
Violated in 0 structures by 0.00 A.
Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100
Violated in 0 structures by 0.00 A.
Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100
Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100
HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 6.2-6.8
Violated in 0 structures by 0.00 A.
Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.50 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100
HB VAL 119 - HB2 PRO 358 far 12 98 13 - 3.6-5.7
QG GLU 54 - HB2 PRO 58 far 0 100 0 - 7.6-7.9
Violated in 0 structures by 0.00 A.
Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A):
1 out of 1 assignment used, quality = 1.00:
HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100
Violated in 0 structures by 0.00 A.
Peak 124 from c13no.peaks (2.39, 2.07, 33.13 ppm; 3.19 A):
1 out of 3 assignments used, quality = 1.00:
HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100
HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 9.0-9.4
HG2 GLN 101 - HB3 PRO 358 far 0 85 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 125 from c13no.peaks (2.07, 2.07, 33.13 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 PRO 58 + HB3 PRO 58 OK 100 100 - 100
Peak 126 from c13no.peaks (2.26, 2.07, 33.13 ppm; 3.08 A):
1 out of 4 assignments used, quality = 1.00:
HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100
HB VAL 119 - HB3 PRO 358 far 12 98 13 - 2.7-4.2
QG GLU 54 - HB3 PRO 58 far 0 100 0 - 6.1-6.4
HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 8.9-9.3
Violated in 0 structures by 0.00 A.
Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA GLN 59 + HA GLN 59 OK 100 100 - 100
* HA ARG 46 + HA ARG 46 OK 34 34 - 100
Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.16 A):
1 out of 7 assignments used, quality = 1.00:
* QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-2.4 2.5=100
HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.7-5.7
HB2 PRO 112 - HA GLN 359 far 0 96 0 - 5.8-6.4
QB GLU 67 - HA ARG 46 far 0 52 0 - 8.5-11.0
QB GLU 114 - HA GLN 359 far 0 100 0 - 9.0-9.3
QB GLU 85 - HA GLN 359 far 0 95 0 - 9.4-10.1
QG GLU 90 - HA ARG 46 far 0 27 0 - 9.7-12.2
Violated in 0 structures by 0.00 A.
Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.93 A increased from 3.70 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-3.9 2204=92, 1.8/1316=83...(9)
HG3 GLN 64 - HA GLN 59 far 0 83 0 - 7.6-9.3
HB3 CYS 69 - HA ARG 46 far 0 56 0 - 9.3-10.2
HG3 GLN 64 - HA ARG 46 far 0 41 0 - 9.7-12.7
Violated in 0 structures by 0.00 A.
Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.3-2.4 2.5=100
HA PRO 112 - QB GLN 359 far 0 73 0 - 8.8-9.1
QA GLY 121 - QB GLN 359 far 0 81 0 - 8.8-9.6
HA ALA 115 - QB GLN 359 far 0 85 0 - 9.7-10.0
Violated in 0 structures by 0.00 A.
Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB GLN 59 + QB GLN 59 OK 100 100 - 100
Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A):
1 out of 2 assignments used, quality = 1.00:
HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100
HG3 GLN 64 - QB GLN 59 far 0 83 0 - 7.3-8.9
Violated in 0 structures by 0.00 A.
Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HA GLU 60 + HA GLU 60 OK 100 100 - 100
HA GLU 67 + HA GLU 67 OK 85 85 - 100
Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A):
2 out of 10 assignments used, quality = 1.00:
HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-3.0 3.0=86, 1.8/1323=43...(19)
* QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.5 2.5=100
QB GLN 59 - HA GLU 60 far 0 90 0 - 3.8-3.8
QB GLN 71 - HA GLU 67 far 0 79 0 - 4.6-6.1
QG GLU 53 - HA GLU 60 far 0 65 0 - 6.5-6.9
HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.9-7.7
HB3 GLN 64 - HA GLU 67 far 0 79 0 - 7.2-7.7
QB GLU 85 - HA GLU 367 far 0 91 0 - 7.8-8.8
QB GLU 67 - HA GLU 60 far 0 100 0 - 8.4-9.0
HB2 PRO 112 - HA GLU 360 far 0 63 0 - 9.1-9.5
Violated in 0 structures by 0.00 A.
Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.50 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.7-2.8 2227=100, 1.8/2226=61...(15)
HG2 GLU 85 - HA GLU 367 far 0 78 0 - 6.1-7.6
HG2 GLU 81 - HA GLU 367 far 0 85 0 - 6.5-10.3
HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.5-7.6
Violated in 0 structures by 0.00 A.
Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A):
2 out of 7 assignments used, quality = 1.00:
* HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.4-3.0 3.0=94, 1323/1.8=46...(17)
HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.5 2.5=100
HA2 GLY 57 - HB2 GLU 60 far 0 92 0 - 4.0-4.2
HA GLU 60 - HB3 GLN 64 far 0 56 0 - 6.9-7.7
HA GLU 67 - HB3 GLN 64 far 0 51 0 - 7.2-7.7
HA GLU 53 - HB2 GLU 60 far 0 97 0 - 7.9-8.3
HA GLU 60 - QB GLU 67 far 0 98 0 - 8.4-9.0
Violated in 0 structures by 0.00 A.
Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100
QB GLU 67 + QB GLU 67 OK 97 97 - 100
HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100
Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 3.09 A increased from 2.75 A):
1 out of 6 assignments used, quality = 1.00:
HG2 GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.8-2.9 3.0=100
HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 5.3-6.2
HG2 GLU 85 - QB GLU 367 far 0 86 0 - 6.7-8.3
HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.8-7.0
HG2 GLU 81 - QB GLU 367 far 0 93 0 - 6.9-11.2
HG2 GLU 60 - QB GLU 67 far 0 98 0 - 8.3-8.9
Violated in 0 structures by 0.00 A.
Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
* HA ALA 61 + HA ALA 61 OK 100 100 - 100
HA GLN 107 + HA GLN 107 OK 91 91 - 100
HA ARG 108 + HA ARG 108 OK 75 75 - 100
Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A):
1 out of 6 assignments used, quality = 1.00:
QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100
HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.6-5.6
HB3 PRO 109 - HA GLN 107 far 0 94 0 - 8.0-8.4
HB3 ARG 103 - HA GLN 107 far 0 69 0 - 8.3-8.9
HB3 PRO 112 - HA ALA 361 far 0 92 0 - 8.9-9.3
HG LEU 96 - HA ALA 361 far 0 85 0 - 9.0-10.6
Violated in 0 structures by 0.00 A.
Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A):
1 out of 3 assignments used, quality = 1.00:
HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100
HB THR 56 - QB ALA 61 far 0 68 0 - 6.2-6.5
HA ARG 123 - QB ALA 361 far 0 97 0 - 9.6-11.6
Violated in 0 structures by 0.00 A.
Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB ALA 61 + QB ALA 61 OK 100 100 - 100
Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA LEU 62 + HA LEU 62 OK 100 100 - 100
* HA LEU 45 + HA LEU 45 OK 66 66 - 100
Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A):
2 out of 7 assignments used, quality = 1.00:
HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100
* HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.6-3.0 3.0=100
HB2 ARG 108 - HA LEU 45 far 0 76 0 - 7.7-10.4
QB LEU 84 - HA LEU 362 far 0 100 0 - 8.1-8.7
HG LEU 89 - HA LEU 45 far 0 60 0 - 8.6-9.6
HG3 PRO 109 - HA LEU 45 far 0 82 0 - 9.3-11.1
HG LEU 89 - HA LEU 362 far 0 81 0 - 9.4-10.1
Violated in 0 structures by 0.00 A.
Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A):
2 out of 3 assignments used, quality = 1.00:
HG LEU 62 + HA LEU 62 OK 100 100 100 100 3.2-3.6 3.7=76, 2.1/779=71...(18)
* HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.7 3.0=100
QB ALA 115 - HA LEU 362 far 0 96 0 - 7.3-7.8
Violated in 0 structures by 0.00 A.
Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 3.1-3.8 4.0=100
Violated in 0 structures by 0.00 A.
Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.50 A):
1 out of 4 assignments used, quality = 1.00:
* QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.8-2.1 779=100, 888/3.0=50...(28)
HB3 ARG 44 - HA LEU 45 far 0 79 0 - 5.0-5.6
QD1 LEU 73 - HA LEU 62 far 0 100 0 - 9.3-10.8
QD1 LEU 73 - HA LEU 45 far 0 82 0 - 9.9-11.1
Violated in 0 structures by 0.00 A.
Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A):
2 out of 6 assignments used, quality = 1.00:
HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100
HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.6-3.0 3.0=100
HA GLU 113 - HB2 LEU 362 far 0 89 0 - 4.4-4.9
HA ARG 66 - HB2 LEU 62 far 0 85 0 - 7.1-7.8
HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 7.9-8.3
HA LEU 93 - HB2 LEU 362 far 0 60 0 - 9.8-10.5
Violated in 0 structures by 0.00 A.
Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100
* HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100
Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A):
2 out of 3 assignments used, quality = 1.00:
* HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100
HG LEU 62 + HB2 LEU 62 OK 97 100 100 97 2.4-2.7 3.0=88, 884/883=38...(9)
QB ALA 115 - HB2 LEU 362 far 0 96 0 - 7.1-7.9
Violated in 0 structures by 0.00 A.
Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.79 A):
1 out of 1 assignment used, quality = 1.00:
QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.0-2.3 3.2=100
Violated in 0 structures by 0.00 A.
Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.1-3.2 3.2=100
HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 4.6-6.2
Violated in 0 structures by 0.00 A.
Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HA ALA 63 + HA ALA 63 OK 100 100 - 100
Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A):
1 out of 1 assignment used, quality = 1.00:
* QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A):
1 out of 7 assignments used, quality = 1.00:
* HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100
HA GLU 114 - QB ALA 117 far 10 55 18 - 3.0-3.4
HA GLN 64 - QB ALA 63 far 0 85 0 - 3.7-3.8
HD2 PRO 58 - QB ALA 417 far 0 59 0 - 7.2-7.4
HA GLU 85 - QB ALA 363 far 0 63 0 - 8.1-8.7
HA TYR 52 - QB ALA 63 far 0 100 0 - 9.0-9.4
HD2 PRO 58 - QB ALA 63 far 0 97 0 - 9.4-9.5
Violated in 0 structures by 0.00 A.
Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* QB ALA 63 + QB ALA 63 OK 100 100 - 100
QB ALA 117 + QB ALA 117 OK 35 35 - 100
Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA GLN 64 + HA GLN 64 OK 100 100 - 100
* HA TYR 52 + HA TYR 52 OK 53 53 - 100
Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A):
1 out of 8 assignments used, quality = 1.00:
* HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-2.9 3.0=100
HG3 GLU 67 - HA GLN 64 far 0 60 0 - 3.8-4.8
QG GLU 54 - HA TYR 52 far 0 53 0 - 5.4-5.9
HB2 GLN 64 - HA TYR 52 far 0 71 0 - 7.6-8.4
HB VAL 119 - HA TYR 352 far 0 62 0 - 7.9-8.8
HG2 PRO 58 - HA TYR 52 far 0 48 0 - 8.3-8.8
HG2 PRO 97 - HA TYR 352 far 0 71 0 - 8.6-9.2
HG3 GLU 85 - HA GLN 364 far 0 73 0 - 9.3-10.5
Violated in 0 structures by 0.00 A.
Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 4.01 A increased from 3.56 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-3.9 1337=95, 907/2.9=70...(18)
HG2 GLN 64 - HA TYR 52 far 0 71 0 - 7.0-7.8
HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.6-8.2
Violated in 0 structures by 0.00 A.
Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.9-2.9 3.0=100
HA PHE 50 - HB2 GLN 64 far 0 81 0 - 5.9-6.7
HA ALA 63 - HB2 GLN 64 far 0 85 0 - 6.0-6.4
HA TYR 52 - HB2 GLN 64 far 0 85 0 - 7.6-8.4
Violated in 0 structures by 0.00 A.
Peak 161 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100
Peak 162 from c13no.peaks (2.73, 2.28, 29.07 ppm; 3.75 A):
1 out of 2 assignments used, quality = 1.00:
* HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.5 3.0=100
HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 9.2-10.0
Violated in 0 structures by 0.00 A.
Peak 163 from c13no.peaks (3.92, 3.92, 58.51 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 65 + HA LEU 65 OK 100 100 - 100
Peak 164 from c13no.peaks (1.95, 3.92, 58.51 ppm; 3.97 A):
1 out of 2 assignments used, quality = 1.00:
HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 3.0-3.0 3.0=100
QB ARG 46 - HA LEU 65 far 0 78 0 - 6.1-7.0
Violated in 0 structures by 0.00 A.
Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.3-2.7 3.0=100
HB3 LEU 89 - HA LEU 365 far 0 90 0 - 9.8-11.4
Violated in 0 structures by 0.00 A.
Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.90 A):
1 out of 3 assignments used, quality = 1.00:
* HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-3.5 2.1/793=81, 4.3=76...(14)
QD2 LEU 68 - HA LEU 65 far 17 98 18 - 4.3-5.0
QD2 LEU 87 - HA LEU 365 far 0 76 0 - 7.6-9.1
Violated in 0 structures by 0.00 A.
Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.98 A increased from 3.74 A):
1 out of 5 assignments used, quality = 1.00:
* QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-4.0 792=100, 2.1/793=83...(17)
QD1 LEU 87 - HA LEU 365 far 0 93 0 - 5.5-7.0
QD2 LEU 89 - HA LEU 365 far 0 90 0 - 8.7-10.1
QD1 LEU 84 - HA LEU 365 far 0 93 0 - 9.1-10.4
QD2 LEU 45 - HA LEU 65 far 0 73 0 - 9.1-10.8
Violated in 3 structures by 0.00 A.
Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.8-2.9 793=100, 2.1/792=61...(15)
HG2 ARG 44 - HA LEU 65 far 0 99 0 - 9.7-11.1
Violated in 0 structures by 0.00 A.
Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.54 A):
1 out of 3 assignments used, quality = 1.00:
* HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 3.0-3.0 3.0=100
HA LEU 89 - HB2 LEU 365 far 0 87 0 - 6.1-7.3
HA ALA 116 - HB2 LEU 365 far 0 99 0 - 9.4-9.7
Violated in 0 structures by 0.00 A.
Peak 170 from c13no.peaks (1.95, 1.95, 44.11 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 LEU 65 + HB2 LEU 65 OK 100 100 - 100
Peak 171 from c13no.peaks (1.35, 1.95, 44.11 ppm; 3.56 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 LEU 89 - HB2 LEU 365 far 0 90 0 - 7.9-9.2
Violated in 0 structures by 0.00 A.
Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A):
1 out of 4 assignments used, quality = 1.00:
HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.4-2.8 3.0=100
QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 6.7-7.2
QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 8.2-9.4
QG2 VAL 119 - HB2 LEU 365 far 0 99 0 - 8.8-9.9
Violated in 0 structures by 0.00 A.
Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A):
1 out of 4 assignments used, quality = 1.00:
* QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-2.1 3.2=100
QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 5.9-7.0
QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 6.9-8.1
QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 9.4-10.6
Violated in 0 structures by 0.00 A.
Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 3.0-3.2 3.2=100
Violated in 0 structures by 0.00 A.
Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.29 A):
1 out of 2 assignments used, quality = 1.00:
* HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.3-2.7 3.0=100
HA LEU 89 - HB3 LEU 365 far 0 87 0 - 5.5-8.1
Violated in 0 structures by 0.00 A.
Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100
QB ARG 46 - HB3 LEU 65 far 0 78 0 - 7.9-9.0
HB2 LEU 93 - HB3 LEU 365 far 0 90 0 - 8.5-9.7
Violated in 0 structures by 0.00 A.
Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100
Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A):
1 out of 5 assignments used, quality = 1.00:
* HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100
QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 6.2-7.1
QD2 LEU 87 - HB3 LEU 365 far 0 76 0 - 6.8-9.7
QG2 VAL 119 - HB3 LEU 365 far 0 99 0 - 9.0-10.7
QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 9.2-12.0
Violated in 0 structures by 0.00 A.
Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A):
1 out of 4 assignments used, quality = 1.00:
QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.6-3.1 3.2=100
QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 4.5-7.4
QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 6.6-8.8
QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 8.6-11.4
Violated in 0 structures by 0.00 A.
Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A):
1 out of 1 assignment used, quality = 1.00:
QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-2.2 3.2=100
Violated in 0 structures by 0.00 A.
Peak 181 from c13no.peaks (3.80, 3.80, 60.81 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA ARG 66 + HA ARG 66 OK 100 100 - 100
HA GLU 113 + HA GLU 113 OK 58 58 - 100
Peak 182 from c13no.peaks (1.86, 3.80, 60.81 ppm; 3.15 A):
1 out of 6 assignments used, quality = 1.00:
* QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.2-2.2 2.5=100
HG2 GLN 91 - HA ARG 366 far 0 76 0 - 6.3-7.8
HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.8-6.9
QB ARG 66 - HA GLU 413 far 0 58 0 - 7.0-7.8
HB2 LYS 80 - HA ARG 366 far 0 96 0 - 9.8-12.2
HG LEU 96 - HA GLU 113 far 0 50 0 - 9.8-11.1
Violated in 0 structures by 0.00 A.
Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A):
1 out of 8 assignments used, quality = 1.00:
* QG ARG 66 + HA ARG 66 OK 100 100 100 100 3.3-3.4 3.4=100
QG ARG 66 - HA GLU 413 far 0 58 0 - 7.7-8.7
QB ALA 43 - HA ARG 66 far 0 87 0 - 7.9-8.7
QB ALA 95 - HA ARG 366 far 0 81 0 - 8.6-9.8
QG ARG 48 - HA ARG 66 far 0 65 0 - 8.9-11.1
QG ARG 74 - HA ARG 66 far 0 100 0 - 9.4-10.0
QB ALA 95 - HA GLU 113 far 0 40 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 5.05 A increased from 4.75 A):
1 out of 5 assignments used, quality = 1.00:
* HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 4.4-4.9 5.4=81, 1.8/1292=81...(14)
HA CYS 69 - HA ARG 66 far 5 65 8 - 5.4-6.1
HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.6-7.0
HD2 ARG 66 - HA GLU 413 far 0 58 0 - 7.1-11.0
HB2 PHE 92 - HA ARG 366 far 0 95 0 - 7.1-8.0
Violated in 0 structures by 0.00 A.
Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A):
1 out of 5 assignments used, quality = 1.00:
* HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.2-2.2 2.5=100
HA LEU 62 - QB ARG 66 far 15 85 18 - 3.7-5.0
HD3 PRO 112 - QB ARG 366 far 0 99 0 - 6.2-6.8
HA GLU 113 - QB ARG 366 far 0 100 0 - 7.0-7.8
HA LYS 80 - QB ARG 366 far 0 97 0 - 9.1-10.2
Violated in 0 structures by 0.00 A.
Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB ARG 66 + QB ARG 66 OK 100 100 - 100
Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A):
1 out of 6 assignments used, quality = 1.00:
* QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100
QB ALA 43 - QB ARG 66 far 0 87 0 - 8.4-9.1
QB ALA 95 - QB ARG 366 far 0 81 0 - 8.4-9.5
QG ARG 74 - QB ARG 66 far 0 100 0 - 9.1-9.9
QG ARG 48 - QB ARG 66 far 0 65 0 - 9.8-11.6
Violated in 0 structures by 0.00 A.
Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A):
1 out of 4 assignments used, quality = 1.00:
* HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.6 3.3=100
HB2 PHE 92 - QB ARG 366 far 0 95 0 - 6.5-7.4
HA CYS 69 - QB ARG 66 far 0 65 0 - 6.7-7.4
HD2 ARG 78 - QB ARG 366 far 0 68 0 - 9.7-10.9
Violated in 0 structures by 0.00 A.
Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA GLU 67 + HA GLU 67 OK 100 100 - 100
* HA GLU 60 + HA GLU 60 OK 85 85 - 100
Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.73 A increased from 3.32 A):
2 out of 5 assignments used, quality = 1.00:
HG2 GLU 67 + HA GLU 67 OK 100 100 100 100 2.3-3.8 3.9=84, 1.8/191=77...(7)
* HG3 GLU 60 + HA GLU 60 OK 70 70 100 100 3.8-3.9 1.8/2227=77, 4.2=71...(14)
HG2 GLU 85 - HA GLU 367 far 0 90 0 - 6.1-7.6
HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.5-7.6
HG2 GLU 67 - HA GLU 60 far 0 91 0 - 9.2-10.6
Violated in 0 structures by 0.00 A.
Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A):
1 out of 7 assignments used, quality = 0.99:
* HG3 GLU 67 + HA GLU 67 OK 99 100 100 99 3.0-3.5 3.9=76, 2468/3.0=43...(8)
HB2 GLN 64 - HA GLU 60 far 0 49 0 - 6.7-7.7
HG3 GLU 85 - HA GLU 367 far 0 100 0 - 7.2-9.1
HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.5-7.9
HG3 GLU 113 - HA GLU 360 far 0 47 0 - 8.6-10.6
HG2 PRO 58 - HA GLU 60 far 0 89 0 - 8.9-9.0
HG3 GLU 76 - HA GLU 67 far 0 57 0 - 9.0-13.1
Violated in 0 structures by 0.00 A.
Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 68 + HA LEU 68 OK 100 100 - 100
Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A):
2 out of 3 assignments used, quality = 1.00:
* HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.5-3.0 3.0=100
QB GLN 71 + HA LEU 68 OK 53 78 100 67 2.9-3.8 2.5/2488=40, 3.4/2516=35
HB3 GLN 64 - HA LEU 68 far 0 78 0 - 6.3-7.9
Violated in 0 structures by 0.00 A.
Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A):
1 out of 2 assignments used, quality = 1.00:
HG LEU 68 + HA LEU 68 OK 100 100 100 100 3.0-3.5 803=96, 2.1/809=87...(12)
QG PRO 38 - HA LEU 68 far 0 99 0 - 7.1-8.3
Violated in 0 structures by 0.00 A.
Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.89 A increased from 3.66 A):
1 out of 2 assignments used, quality = 1.00:
* QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 3.4-3.8 2.1/809=91, 806=88...(11)
Violated in 0 structures by 0.00 A.
Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A):
1 out of 3 assignments used, quality = 1.00:
* QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.7-1.9 809=100, 2.1/194=52...(14)
HG LEU 65 - HA LEU 68 far 0 98 0 - 6.9-9.1
Violated in 0 structures by 0.00 A.
Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A):
1 out of 4 assignments used, quality = 1.00:
* HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.5-3.0 3.0=100
HA ALA 43 - HB2 LEU 68 poor 19 83 23 - 4.3-7.2
HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.4-11.6
HA GLU 85 - HB2 LEU 368 far 0 99 0 - 8.6-10.6
Violated in 0 structures by 0.00 A.
Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100
Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A):
1 out of 2 assignments used, quality = 1.00:
* HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100
QG PRO 38 - HB2 LEU 68 far 0 99 0 - 8.8-10.7
Violated in 0 structures by 0.00 A.
Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-2.5 3.2=100
Violated in 0 structures by 0.00 A.
Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.5-3.2 3.2=100
HG LEU 65 - HB2 LEU 68 far 15 98 15 - 4.2-7.6
Violated in 0 structures by 0.00 A.
Peak 202 from c13no.peaks (3.12, 3.12, 63.60 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA CYS 69 + HA CYS 69 OK 100 100 - 100
Peak 203 from c13no.peaks (2.60, 3.12, 63.60 ppm; 4.00 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.3-2.9 3.0=100
HD3 ARG 44 - HA CYS 69 far 0 99 0 - 6.6-7.8
HB3 PHE 50 - HA CYS 69 far 0 95 0 - 7.6-8.8
Violated in 0 structures by 0.00 A.
Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.4-2.8 3.0=100
HG2 PRO 112 - HA CYS 369 far 0 63 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.25 A):
1 out of 3 assignments used, quality = 1.00:
* HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.3-2.9 3.0=100
HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 8.5-9.9
HB2 PHE 92 - HB2 CYS 369 far 0 93 0 - 9.0-9.8
Violated in 0 structures by 0.00 A.
Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100
Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100
HG2 PRO 112 - HB2 CYS 369 far 0 63 0 - 7.6-8.5
Violated in 0 structures by 0.00 A.
Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A):
1 out of 3 assignments used, quality = 1.00:
HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.4-2.8 3.0=100
HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 7.4-9.1
HB2 PHE 92 - HB3 CYS 369 far 0 93 0 - 8.2-8.6
Violated in 0 structures by 0.00 A.
Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A):
1 out of 3 assignments used, quality = 1.00:
HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.0-7.7
HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 7.8-9.2
Violated in 0 structures by 0.00 A.
Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100
Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ARG 70 + HA ARG 70 OK 100 100 - 100
Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A):
1 out of 5 assignments used, quality = 1.00:
* QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-2.4 2.5=100
QG PRO 75 - HA ARG 70 far 0 99 0 - 4.4-4.9
QB GLU 76 - HA ARG 70 far 0 96 0 - 7.4-8.3
QB GLN 82 - HA ARG 70 far 0 83 0 - 9.2-10.1
QB GLN 82 - HA ARG 370 far 0 83 0 - 9.2-9.9
Violated in 0 structures by 0.00 A.
Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A):
1 out of 4 assignments used, quality = 1.00:
* HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-2.7 1.8/1193=71, 4.1=70...(14)
?HB3 LEU 73 - HA ARG 70 poor 15 59 88 30 3.3-4.4 2678/1188=12...(3)
HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.4-7.7
HB3 ARG 78 - HA ARG 70 far 0 100 0 - 7.8-8.4
Violated in 0 structures by 0.00 A.
Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.65 A increased from 3.72 A):
2 out of 2 assignments used, quality = 1.00:
* HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 3.9-4.5 3.0/1193=80, 5.1=77...(11)
HA LEU 73 + HA ARG 70 OK 96 99 100 96 4.9-5.2 3.5/314=71, 3.0/319=68...(4)
Violated in 0 structures by 0.00 A.
Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A):
1 out of 1 assignment used, quality = 1.00:
* HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.3-2.4 2.5=100
Violated in 0 structures by 0.00 A.
Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QB ARG 70 + QB ARG 70 OK 100 100 - 100
HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100
Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A):
1 out of 6 assignments used, quality = 1.00:
HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.5-2.5 2.5=100
HB3 LEU 68 - QB ARG 70 far 0 95 0 - 6.0-6.5
QB ALA 63 - QB ARG 70 far 0 81 0 - 7.7-8.2
HB3 ARG 78 - QB ARG 70 far 0 100 0 - 8.8-9.4
QB ALA 63 - HB2 GLU 53 far 0 64 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 219 from c13no.peaks (3.98, 3.98, 59.02 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HA GLN 71 + HA GLN 71 OK 100 100 - 100
HA GLN 82 + HA GLN 82 OK 33 33 - 100
Peak 220 from c13no.peaks (2.14, 3.98, 59.02 ppm; 2.92 A):
1 out of 7 assignments used, quality = 1.00:
* QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100
QB GLU 85 - HA GLN 82 poor 10 45 100 23 2.2-2.6 4.0/381=14, 3.5/385=10
QB GLU 67 - HA GLN 71 far 0 85 0 - 6.1-7.0
HG3 MET 83 - HA GLN 82 far 0 56 0 - 6.9-7.4
HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.6-8.6
HG3 MET 83 - HA GLN 382 far 0 56 0 - 8.7-10.0
HG3 MET 83 - HA GLN 71 far 0 98 0 - 9.0-10.6
Violated in 0 structures by 0.00 A.
Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.59 A):
1 out of 2 assignments used, quality = 1.00:
* HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.7-3.1 1355=100, 271/2.9=59...(8)
HA ARG 44 - HA GLN 71 far 0 65 0 - 8.3-8.8
Violated in 0 structures by 0.00 A.
Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.21 A):
1 out of 5 assignments used, quality = 1.00:
HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100
HD2 PRO 75 - QB GLN 71 far 0 81 0 - 7.4-7.8
HA ARG 46 - QB GLN 71 far 0 100 0 - 8.1-8.5
HA ARG 46 - HB3 GLN 64 far 0 90 0 - 8.6-10.5
HA PHE 92 - HB3 GLN 364 far 0 80 0 - 9.2-10.5
Violated in 0 structures by 0.00 A.
Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QB GLN 71 + QB GLN 71 OK 100 100 - 100
* HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100
Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A):
2 out of 4 assignments used, quality = 1.00:
HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.3-2.5 2.5=100
HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.9-3.0 3.0=100
HA ARG 44 - QB GLN 71 far 0 65 0 - 6.0-6.6
HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.4-9.6
Violated in 0 structures by 0.00 A.
Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HA TRP 72 + HA TRP 72 OK 100 100 - 100
Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A):
1 out of 1 assignment used, quality = 1.00:
HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.3-2.3 3.0=100
Violated in 0 structures by 0.00 A.
Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A):
2 out of 5 assignments used, quality = 1.00:
HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100
* QB PRO 40 + HA TRP 72 OK 49 65 100 75 2.4-3.5 220/50=60, 230/3.0=16...(5)
HA ARG 44 - HA TRP 72 far 0 57 0 - 5.2-5.6
HD3 ARG 78 - HA TRP 72 far 0 98 0 - 6.0-8.7
HB2 ASP 37 - HA TRP 72 far 0 60 0 - 6.6-7.4
Violated in 0 structures by 0.00 A.
Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A):
1 out of 1 assignment used, quality = 1.00:
* HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.3-2.3 3.0=100
Violated in 0 structures by 0.00 A.
Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100
Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.83 A):
3 out of 5 assignments used, quality = 1.00:
HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100
QB PRO 40 + HB2 TRP 72 OK 45 65 100 69 3.5-4.1 220/3.9=52, 227/3.0=17...(4)
HA ARG 44 + HB2 TRP 72 OK 38 57 100 66 3.0-3.3 ~2643=24, ~703=19...(8)
HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 7.4-10.0
HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.3-9.3
Violated in 0 structures by 0.00 A.
Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A):
1 out of 1 assignment used, quality = 1.00:
HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A):
1 out of 1 assignment used, quality = 1.00:
* HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100
Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 73 + HA LEU 73 OK 100 100 - 100
Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A):
2 out of 2 assignments used, quality = 1.00:
* HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.9-3.0 3.0=100
?HB3 LEU 73 + HA LEU 73 OK 88 92 100 96 2.4-2.8 239=46, 752/3.0=43...(8)
Violated in 0 structures by 0.00 A.
Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.18 A):
2 out of 3 assignments used, quality = 1.00:
* HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.0 4.3=94, 2.1/1783=89...(33)
?HB3 LEU 73 + HA LEU 73 OK 83 98 100 85 2.4-2.8 754/3.0=42, 1931/1783=37...(5)
QD1 LEU 89 - HA LEU 73 far 0 73 0 - 7.9-9.3
Violated in 0 structures by 0.00 A.
Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A):
1 out of 4 assignments used, quality = 1.00:
* QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 3.7-4.0 4.1=100
?HB3 LEU 73 - HA LEU 73 poor 17 39 100 43 2.4-2.8 1777/1783=13, 755/3.0=12...(5)
HB3 ARG 44 - HA LEU 73 far 0 93 0 - 6.4-7.9
QD1 LEU 73 - HA LEU 373 far 0 100 0 - 7.0-8.4
Violated in 0 structures by 0.00 A.
Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 3.45 A):
1 out of 2 assignments used, quality = 0.99:
* QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 2.1-2.6 1783=100, 3068/3061=50...(30)
QD2 LEU 73 - HA LEU 373 far 0 99 0 - 7.9-9.2
Violated in 0 structures by 0.00 A.
Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.55 A):
2 out of 4 assignments used, quality = 1.00:
* HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.9-3.0 3.0=100
HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.4-2.8 235=47, 3.0/752=44...(8)
HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 5.7-6.8
Violated in 0 structures by 0.00 A.
Peak 240 from c13no.peaks (1.26, 1.26, 42.84 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 LEU 73 + HB2 LEU 73 OK 100 100 - 100
Peak 241 from c13no.peaks (0.79, 1.26, 42.84 ppm; 3.96 A):
3 out of 8 assignments used, quality = 1.00:
* HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.5-3.0 3.0=100
HG LEU 73 +?HB3 LEU 73 OK 84 92 100 92 2.5-3.0 2.1/1920=43, 1910=43...(7)
?HB3 LEU 73 + HB2 LEU 73 OK 83 98 100 85 1.8-1.8 1931/3.2=37, 236/3.0=36...(5)
HG LEU 73 - HB2 LEU 373 far 0 100 0 - 8.9-11.6
QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 9.1-10.6
Violated in 0 structures by 0.00 A.
Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A):
2 out of 8 assignments used, quality = 1.00:
QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.0-2.5 3.2=100
QD1 LEU 73 +?HB3 LEU 73 OK 87 92 100 94 2.0-2.7 1920=46, 2.1/243=40...(7)
?HB3 LEU 73 - HB2 LEU 73 poor 17 39 100 43 1.8-1.8 1777/3.2=12, 237/3.0=12...(6)
QD1 LEU 73 - HB2 LEU 373 far 0 100 0 - 6.5-8.3
HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 7.3-9.6
Violated in 0 structures by 0.00 A.
Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A):
2 out of 4 assignments used, quality = 1.00:
QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.2-3.2 3.2=100
QD2 LEU 73 +?HB3 LEU 73 OK 84 89 100 94 2.0-3.2 2.1/1920=45, 2.1/1910=42...(7)
QD2 LEU 73 - HB2 LEU 373 far 0 99 0 - 7.3-8.3
Violated in 0 structures by 0.00 A.
Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 75 + HA PRO 75 OK 100 100 - 100
Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A):
1 out of 3 assignments used, quality = 1.00:
* QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100
QB PRO 75 - HA PRO 375 far 0 100 0 - 5.5-6.6
HG3 PRO 40 - HA PRO 75 far 0 78 0 - 9.7-11.2
Violated in 0 structures by 0.00 A.
Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A):
1 out of 9 assignments used, quality = 1.00:
* QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100
QB GLN 82 - HA PRO 75 far 0 96 0 - 4.8-5.5
QB GLU 76 - HA PRO 75 far 0 100 0 - 5.2-5.6
QG PRO 75 - HA PRO 375 far 0 100 0 - 6.6-7.6
QB ARG 70 - HA PRO 75 far 0 99 0 - 7.6-8.2
HB2 GLU 81 - HA PRO 375 far 0 65 0 - 8.6-10.3
QB GLN 82 - HA PRO 375 far 0 96 0 - 8.9-9.5
HB2 GLU 81 - HA PRO 75 far 0 65 0 - 9.8-10.9
QB GLU 76 - HA PRO 375 far 0 100 0 - 9.8-10.9
Violated in 0 structures by 0.00 A.
Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A):
1 out of 2 assignments used, quality = 1.00:
* HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100
HA PRO 75 - QB PRO 375 far 0 100 0 - 5.5-6.6
Violated in 0 structures by 0.00 A.
Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB PRO 75 + QB PRO 75 OK 100 100 - 100
Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.48 A):
1 out of 10 assignments used, quality = 1.00:
* QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100
QB GLU 76 - QB PRO 75 far 0 100 0 - 4.5-4.7
QG PRO 75 - QB PRO 375 far 0 100 0 - 5.4-6.4
QB GLN 82 - QB PRO 75 far 0 96 0 - 5.6-6.3
HB2 GLU 81 - QB PRO 375 far 0 65 0 - 6.0-7.5
QB GLN 82 - QB PRO 375 far 0 96 0 - 6.1-6.7
QB ARG 70 - QB PRO 75 far 0 99 0 - 6.1-6.8
QB GLU 76 - QB PRO 375 far 0 100 0 - 8.2-9.2
HB2 GLU 81 - QB PRO 75 far 0 65 0 - 9.4-10.3
QB ARG 70 - QB PRO 375 far 0 99 0 - 9.7-10.5
Violated in 0 structures by 0.00 A.
Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA GLU 76 + HA GLU 76 OK 100 100 - 100
Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A):
1 out of 7 assignments used, quality = 1.00:
* QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100
QG PRO 75 - HA GLU 76 far 0 100 0 - 4.1-4.3
HB2 GLU 81 - HA GLU 376 far 0 76 0 - 8.1-9.7
QB GLN 82 - HA GLU 76 far 0 99 0 - 8.4-8.7
QB ARG 70 - HA GLU 76 far 0 96 0 - 8.7-9.4
QG PRO 75 - HA GLU 376 far 0 100 0 - 9.2-10.4
QB GLN 82 - HA GLU 376 far 0 99 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 258 from c13no.peaks (4.19, 1.99, 28.30 ppm; 3.51 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100
HA GLU 67 - QB GLU 76 far 0 85 0 - 9.3-10.4
Violated in 0 structures by 0.00 A.
Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB GLU 76 + QB GLU 76 OK 100 100 - 100
Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA VAL 77 + HA VAL 77 OK 100 100 - 100
Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A):
1 out of 2 assignments used, quality = 1.00:
* HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.3-2.6 3.0=100
HB2 MET 83 - HA VAL 77 far 0 60 0 - 10.0-10.7
Violated in 0 structures by 0.00 A.
Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A):
2 out of 4 assignments used, quality = 1.00:
* QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.1-2.5 672=100, 2763/3.0=37...(8)
QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 3.2-3.2 3.2=85, 2.1/672=63...(9)
QD2 LEU 86 - HA VAL 77 far 0 95 0 - 9.4-10.7
Violated in 0 structures by 0.00 A.
Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A):
2 out of 4 assignments used, quality = 1.00:
QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 3.2-3.2 3.2=85, 2.1/672=63...(9)
* QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.1-2.5 672=89, 2763/3.0=33...(8)
QD2 LEU 86 - HA VAL 77 far 0 100 0 - 9.4-10.7
Violated in 0 structures by 0.00 A.
Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A):
1 out of 3 assignments used, quality = 1.00:
* HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.3-2.6 3.0=100
HA SER 79 - HB VAL 77 far 0 83 0 - 7.6-8.6
HB2 SER 79 - HB VAL 77 far 0 83 0 - 9.0-10.3
Violated in 0 structures by 0.00 A.
Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB VAL 77 + HB VAL 77 OK 100 100 - 100
Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.68 A):
2 out of 4 assignments used, quality = 1.00:
* QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100
QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100
QD2 LEU 86 - HB VAL 77 far 0 95 0 - 8.3-10.1
Violated in 0 structures by 0.00 A.
Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.68 A):
2 out of 4 assignments used, quality = 1.00:
QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100
* QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100
QD2 LEU 86 - HB VAL 77 far 0 100 0 - 8.3-10.1
Violated in 0 structures by 0.00 A.
Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ARG 78 + HA ARG 78 OK 100 100 - 100
Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.5-2.6 3.0=100
Violated in 0 structures by 0.00 A.
Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.57 A):
2 out of 9 assignments used, quality = 1.00:
* HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-3.5 3.8=82, 2816/3.0=64...(14)
QE MET 83 + HA ARG 78 OK 95 100 98 98 3.4-4.1 1645/3.0=67, 1647/2.9=55...(12)
HB3 ARG 74 - HA ARG 78 far 0 60 0 - 5.5-6.4
QD LYS 80 - HA ARG 78 far 0 65 0 - 7.1-8.9
QD LYS 80 - HA ARG 378 far 0 65 0 - 7.3-9.3
QE MET 83 - HA ARG 378 far 0 100 0 - 9.2-10.0
HB2 LEU 86 - HA ARG 78 far 0 100 0 - 9.3-10.0
QB LEU 84 - HA ARG 78 far 0 95 0 - 10.0-10.8
Violated in 0 structures by 0.00 A.
Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A):
1 out of 3 assignments used, quality = 1.00:
HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 3.2-4.4 5.0=90, 2807/3.0=84...(14)
HE2 LYS 80 - HA ARG 78 far 0 87 0 - 6.3-8.2
HE2 LYS 80 - HA ARG 378 far 0 87 0 - 9.5-11.7
Violated in 0 structures by 0.00 A.
Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A):
1 out of 1 assignment used, quality = 1.00:
HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 3.2-4.8 5.0=100
Violated in 0 structures by 0.00 A.
Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A):
1 out of 1 assignment used, quality = 1.00:
* HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.5-2.6 3.0=100
Violated in 0 structures by 0.00 A.
Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100
Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A):
2 out of 10 assignments used, quality = 1.00:
* HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.6-3.0 3.0=100
QE MET 83 + HB2 ARG 78 OK 100 100 100 100 2.0-3.1 1645/1.8=97, 1647/4.1=49...(9)
HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 5.5-6.7
QD LYS 80 - HB2 ARG 78 far 0 65 0 - 6.2-7.9
QD LYS 80 - HB2 ARG 378 far 0 65 0 - 6.8-9.2
HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 7.2-7.7
QB LEU 84 - HB2 ARG 78 far 0 95 0 - 7.8-8.7
QE MET 83 - HB2 ARG 378 far 0 100 0 - 8.2-9.0
QB LEU 84 - HB2 ARG 378 far 0 95 0 - 9.3-10.4
Violated in 0 structures by 0.00 A.
Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A):
1 out of 3 assignments used, quality = 1.00:
* HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.9-2.4 4.0=100
HE2 LYS 80 - HB2 ARG 78 poor 7 87 25 30 5.6-7.8 2784/1.8=12, 1029/4.7=11
HE2 LYS 80 - HB2 ARG 378 far 0 87 0 - 8.7-11.1
Violated in 0 structures by 0.00 A.
Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A):
1 out of 1 assignment used, quality = 1.00:
* HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.5-3.3 4.0=100
Violated in 0 structures by 0.00 A.
Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA SER 79 + HA SER 79 OK 100 100 - 100
Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA LYS 80 + HA LYS 80 OK 100 100 - 100
Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.4-2.6 3.0=100
HB2 LYS 80 - HA LYS 380 far 0 100 0 - 7.3-9.3
QB ARG 66 - HA LYS 380 far 0 96 0 - 9.1-10.2
Violated in 0 structures by 0.00 A.
Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.98 A increased from 3.75 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 LYS 80 + HA LYS 80 OK 100 100 100 100 3.1-3.8 4.2=86, 1.8/730=81...(8)
HG2 LYS 80 - HA LYS 380 far 0 100 0 - 7.6-9.9
Violated in 0 structures by 0.00 A.
Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A):
1 out of 10 assignments used, quality = 1.00:
* QD LYS 80 + HA LYS 80 OK 100 100 100 100 1.8-3.5 289/3.0=65, 2.5/730=62...(18)
QD LYS 80 - HA LYS 380 far 0 100 0 - 4.9-7.9
QB LEU 84 - HA LYS 80 far 0 93 0 - 5.9-6.7
HG2 ARG 70 - HA LYS 380 far 0 100 0 - 6.0-7.7
HG2 ARG 78 - HA LYS 80 far 0 65 0 - 8.3-8.8
HG2 ARG 78 - HA LYS 380 far 0 65 0 - 8.9-10.6
HB2 LEU 86 - HA LYS 80 far 0 76 0 - 9.6-11.0
QB LEU 84 - HA LYS 380 far 0 93 0 - 9.7-10.5
Violated in 0 structures by 0.00 A.
Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A):
1 out of 4 assignments used, quality = 1.00:
HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.9-3.8 727=100, 2.5/284=89...(18)
HE2 LYS 80 - HA LYS 380 far 3 100 3 - 5.3-9.4
HD2 ARG 78 - HA LYS 80 far 0 87 0 - 7.1-7.8
HD2 ARG 78 - HA LYS 380 far 0 87 0 - 9.2-10.6
Violated in 0 structures by 0.00 A.
Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A):
1 out of 4 assignments used, quality = 1.00:
* HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-2.6 3.0=100
HA LYS 80 - HB2 LYS 380 far 0 100 0 - 7.3-9.3
HA LEU 84 - HB2 LYS 80 far 0 65 0 - 7.4-8.4
HA ARG 66 - HB2 LYS 380 far 0 97 0 - 9.8-12.2
Violated in 0 structures by 0.00 A.
Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100
Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.5 3.0=100
HG2 LYS 80 - HB2 LYS 380 far 0 100 0 - 9.2-11.7
Violated in 0 structures by 0.00 A.
Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A):
1 out of 7 assignments used, quality = 1.00:
* QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.4 3.4=78, 284/3.0=41...(18)
HG2 ARG 70 - HB2 LYS 380 far 0 100 0 - 4.5-6.3
QB LEU 84 - HB2 LYS 80 far 0 93 0 - 5.9-6.9
QD LYS 80 - HB2 LYS 380 far 0 100 0 - 6.2-9.5
HG2 ARG 78 - HB2 LYS 380 far 0 65 0 - 8.4-10.2
Violated in 4 structures by 0.03 A.
Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.29 A):
1 out of 5 assignments used, quality = 1.00:
HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 3.5-4.4 5.0=100
HE2 LYS 80 - HB2 LYS 380 far 0 100 0 - 6.2-11.2
HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 9.2-9.9
HD2 ARG 78 - HB2 LYS 380 far 0 87 0 - 9.2-10.7
HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 9.8-13.1
Violated in 0 structures by 0.00 A.
Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA GLU 81 + HA GLU 81 OK 100 100 - 100
Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-2.3 3.0=100
QG PRO 75 - HA GLU 381 lone 0 65 53 0 3.0-4.3
QB GLN 82 - HA GLU 81 far 0 92 0 - 5.1-5.5
QB GLU 76 - HA GLU 381 far 0 76 0 - 6.5-7.5
Violated in 0 structures by 0.00 A.
Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.16 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.5-2.9 3.0=100
HB2 ARG 74 - HA GLU 381 far 0 87 0 - 9.1-10.7
Violated in 0 structures by 0.00 A.
Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.97 A increased from 3.74 A):
1 out of 4 assignments used, quality = 1.00:
HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-3.8 2906=96, 1.8/1375=78...(14)
HG2 GLU 85 - HA GLU 81 far 7 65 10 - 4.4-5.7
QG GLN 82 - HA GLU 81 far 0 63 0 - 4.9-6.1
HG2 GLU 76 - HA GLU 381 far 0 57 0 - 8.3-10.0
Violated in 0 structures by 0.00 A.
Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A):
1 out of 5 assignments used, quality = 1.00:
HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-2.3 3.0=100
HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.6-6.8
HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 6.0-6.1
HA GLU 54 - HB3 GLU 60 far 0 97 0 - 6.8-8.4
HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 8.3-8.7
Violated in 0 structures by 0.00 A.
Peak 296 from c13no.peaks (2.01, 2.01, 29.28 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100
* HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100
HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100
Peak 297 from c13no.peaks (1.94, 2.01, 29.28 ppm; 2.40 A):
2 out of 6 assignments used, quality = 1.00:
* HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100
HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.4-8.9
HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 9.2-9.9
HB2 ARG 74 - HB2 GLU 381 far 0 87 0 - 9.9-12.1
HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 2.82 A):
2 out of 11 assignments used, quality = 1.00:
HG2 GLU 81 + HB2 GLU 81 OK 96 100 100 96 2.3-3.0 3.0=82, 2906/3.0=30...(9)
* HG2 GLU 60 + HB3 GLU 60 OK 89 92 100 97 2.5-2.8 3.0=82, 2227/3.0=35...(15)
QG GLN 82 - HB2 GLU 81 far 2 63 3 - 3.3-6.4
HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 3.6-3.8
HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 4.6-6.1
HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 6.9-8.1
HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 7.3-8.8
HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 8.0-8.4
HG2 GLU 76 - HB2 GLU 381 far 0 57 0 - 8.5-10.7
QG GLN 82 - HB2 GLU 113 far 0 35 0 - 8.5-10.4
HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 9.5-13.9
Violated in 0 structures by 0.00 A.
Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A):
1 out of 7 assignments used, quality = 1.00:
* HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.5-2.9 3.0=100
HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 7.4-7.4
HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 7.6-9.2
HA GLU 81 - HB2 ARG 374 far 0 86 0 - 9.1-10.7
HD3 PRO 58 - HB3 GLU 413 far 0 36 0 - 9.6-10.3
HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 9.7-11.8
HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.8-10.2
Violated in 0 structures by 0.00 A.
Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A):
2 out of 11 assignments used, quality = 1.00:
* HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100
HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100
QB GLU 76 - HB2 ARG 74 far 0 59 0 - 4.7-6.5
QB GLN 82 - HB3 GLU 81 far 0 92 0 - 5.1-5.5
QG PRO 75 - HB3 GLU 381 far 0 65 0 - 5.1-6.5
QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.6-6.1
QB GLN 82 - HB2 ARG 74 far 0 74 0 - 6.3-8.1
QB GLU 76 - HB3 GLU 381 far 0 76 0 - 6.9-9.2
HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 8.2-8.4
HB2 GLU 81 - HB2 ARG 374 far 0 86 0 - 9.9-12.1
HG LEU 93 - HB3 GLU 113 far 0 37 0 - 10.0-12.8
Violated in 0 structures by 0.00 A.
Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100
* HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100
HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100
Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A):
1 out of 11 assignments used, quality = 1.00:
* HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100
HG2 GLU 76 - HB2 ARG 74 far 2 43 5 - 3.3-5.5
HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 3.7-6.3
QG GLN 82 - HB3 GLU 81 far 0 63 0 - 4.1-5.6
HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 5.0-5.3
QG GLN 82 - HB2 ARG 74 far 0 48 0 - 6.8-9.1
HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 7.1-7.7
HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 7.9-9.3
QG GLN 82 - HB3 GLU 113 far 0 23 0 - 9.4-11.2
HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 9.9-14.3
HG2 GLU 76 - HB3 GLU 381 far 0 57 0 - 9.9-12.1
Violated in 0 structures by 0.00 A.
Peak 303 from c13no.peaks (3.95, 3.95, 58.89 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HA GLN 82 + HA GLN 82 OK 100 100 - 100
HA LEU 89 + HA LEU 89 OK 67 67 - 100
* HA GLN 71 + HA GLN 71 OK 33 33 - 100
Peak 304 from c13no.peaks (2.00, 3.95, 58.89 ppm; 3.46 A):
1 out of 13 assignments used, quality = 1.00:
* QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.3-2.5 2.5=100
QB ARG 70 - HA GLN 71 poor 17 43 40 - 4.0-4.2
HG LEU 93 - HA LEU 89 far 10 82 13 - 3.4-6.8
HB2 GLU 81 - HA GLN 82 far 0 92 0 - 4.3-5.7
QG PRO 75 - HA GLN 382 far 0 96 0 - 6.5-7.1
QG PRO 75 - HA GLN 71 far 0 53 0 - 7.2-7.7
HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.3-7.9
QB ARG 70 - HA GLN 382 far 0 83 0 - 7.4-8.6
HB2 GLU 113 - HA LEU 89 far 0 66 0 - 7.5-8.0
QB GLU 76 - HA GLN 71 far 0 56 0 - 7.6-8.5
HB2 GLU 113 - HA GLN 82 far 0 87 0 - 8.9-9.9
QG PRO 75 - HA GLN 82 far 0 96 0 - 9.7-10.2
HB2 GLU 81 - HA GLN 371 far 0 49 0 - 9.7-11.1
Violated in 0 structures by 0.00 A.
Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A):
1 out of 8 assignments used, quality = 0.86:
QG GLN 82 + HA GLN 82 OK 86 100 100 86 2.2-3.0 3.5=76, 1056/2.9=38, ~1354=3
! HG3 GLN 71 - HA GLN 71 poor 15 59 25 - 2.4-3.8
HG2 GLU 81 - HA GLN 82 far 5 63 8 - 3.5-5.7
QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.4
HG2 GLU 113 - HA LEU 89 far 0 62 0 - 6.4-7.1
HG2 GLU 113 - HA GLN 82 far 0 83 0 - 7.6-9.3
QB GLU 90 - HA LEU 389 far 0 49 0 - 9.4-10.7
HG2 GLU 81 - HA GLN 371 far 0 30 0 - 9.9-13.2
Violated in 0 structures by 0.00 A.
Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A):
1 out of 1 assignment used, quality = 1.00:
* HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.3-2.5 2.5=100
Violated in 0 structures by 0.00 A.
Peak 307 from c13no.peaks (2.00, 2.00, 29.65 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB GLN 82 + QB GLN 82 OK 100 100 - 100
Peak 308 from c13no.peaks (2.44, 2.00, 29.65 ppm; 3.34 A):
1 out of 3 assignments used, quality = 1.00:
* QG GLN 82 + QB GLN 82 OK 100 100 100 100 1.9-2.1 2.1=100
HG2 GLU 81 - QB GLN 82 poor 14 63 23 - 3.5-5.6
HG2 GLU 113 - QB GLN 82 far 0 83 0 - 8.6-10.7
Violated in 0 structures by 0.00 A.
Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA MET 83 + HA MET 83 OK 100 100 - 100
Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A):
1 out of 4 assignments used, quality = 1.00:
HB2 MET 83 + HA MET 83 OK 100 100 100 100 3.0-3.0 3.0=100
HB2 MET 83 - HA MET 383 far 0 100 0 - 5.7-6.8
HG3 GLU 81 - HA MET 83 far 0 100 0 - 7.2-8.6
HB VAL 77 - HA MET 83 far 0 60 0 - 9.4-10.7
Violated in 0 structures by 0.00 A.
Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A):
1 out of 5 assignments used, quality = 1.00:
HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.2-3.7 3.9=100
HG2 MET 83 - HA MET 383 far 0 100 0 - 5.5-8.2
HB2 CYS 69 - HA MET 83 far 0 99 0 - 7.9-9.1
HD3 ARG 44 - HA MET 83 far 0 95 0 - 8.0-10.6
HB2 CYS 69 - HA MET 383 far 0 99 0 - 8.5-9.5
Violated in 0 structures by 0.00 A.
Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.22 A):
1 out of 2 assignments used, quality = 1.00:
* HA MET 83 + HB2 MET 83 OK 100 100 100 100 3.0-3.0 3.0=100
HA MET 83 - HB2 MET 383 far 0 100 0 - 5.7-6.8
Violated in 0 structures by 0.00 A.
Peak 313 from c13no.peaks (2.22, 2.22, 33.87 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 MET 83 + HB2 MET 83 OK 100 100 - 100
Peak 314 from c13no.peaks (2.60, 2.22, 33.87 ppm; 4.32 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-2.8 2.9=100
HG2 MET 83 - HB2 MET 383 far 18 100 18 - 3.5-6.1
HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 7.9-9.2
HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 9.6-11.0
Violated in 0 structures by 0.00 A.
Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 84 + HA LEU 84 OK 100 100 - 100
Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.15 A):
1 out of 13 assignments used, quality = 1.00:
QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.2-2.4 2.5=100
HB2 LEU 86 - HA LEU 84 far 0 98 0 - 5.3-6.4
HG2 ARG 70 - HA LEU 384 far 0 97 0 - 6.3-7.0
QE MET 83 - HA LEU 84 far 0 87 0 - 6.6-7.2
HB2 LEU 86 - HA LEU 384 far 0 98 0 - 7.0-8.9
QB LEU 84 - HA LEU 384 far 0 100 0 - 7.6-9.1
QE MET 83 - HA LEU 384 far 0 87 0 - 7.6-8.3
QD LYS 80 - HA LEU 84 far 0 93 0 - 8.4-9.6
HG2 ARG 78 - HA LEU 84 far 0 95 0 - 9.7-11.0
HG2 ARG 78 - HA LEU 384 far 0 95 0 - 9.8-11.8
QD LYS 80 - HA LEU 384 far 0 93 0 - 9.8-12.0
Violated in 0 structures by 0.00 A.
Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.92 A increased from 3.30 A):
2 out of 9 assignments used, quality = 1.00:
* HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.9-3.8 812=98, 321/2.5=92...(10)
HG LEU 87 + HA LEU 84 OK 46 97 48 100 2.1-4.8 2.1/3123=82, 2.1/3124=55...(16)
HG LEU 86 - HA LEU 84 far 2 95 3 - 3.8-7.5
HG LEU 87 - HA LEU 384 far 0 97 0 - 6.6-8.0
HG LEU 86 - HA LEU 384 far 0 95 0 - 7.8-9.6
HG3 PRO 112 - HA LEU 84 far 0 100 0 - 8.6-9.0
HG LEU 84 - HA LEU 384 far 0 100 0 - 8.8-10.0
HG2 GLN 91 - HA LEU 84 far 0 85 0 - 9.3-10.1
HB3 ARG 74 - HA LEU 384 far 0 81 0 - 9.9-10.7
Violated in 0 structures by 0.00 A.
Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A):
2 out of 8 assignments used, quality = 1.00:
* QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 2.0-2.5 816=100, 1080/2.9=45...(12)
QD1 LEU 87 + HA LEU 84 OK 99 100 100 99 1.8-3.2 3123=76, 3117/2.5=47...(11)
QD1 LEU 84 - HA LEU 384 far 0 100 0 - 5.8-6.7
QD1 LEU 87 - HA LEU 384 far 0 100 0 - 6.3-7.3
QD1 LEU 65 - HA LEU 384 far 0 93 0 - 7.9-9.8
QD2 LEU 89 - HA LEU 84 far 0 100 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A):
1 out of 5 assignments used, quality = 1.00:
* HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.4 2.5=100
HA LYS 80 - QB LEU 84 far 0 65 0 - 5.9-6.7
HA LEU 84 - QB LEU 384 far 0 100 0 - 7.6-9.1
HA LEU 62 - QB LEU 384 far 0 87 0 - 8.1-8.7
HA LYS 80 - QB LEU 384 far 0 65 0 - 9.7-10.5
Violated in 0 structures by 0.00 A.
Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB LEU 84 + QB LEU 84 OK 100 100 - 100
Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A):
1 out of 9 assignments used, quality = 0.97:
HG LEU 84 + QB LEU 84 OK 97 100 100 97 2.1-2.3 2.5=90, 3022/1079=24...(11)
HG LEU 87 - QB LEU 84 far 0 97 0 - 3.6-5.6
HG LEU 86 - QB LEU 84 far 0 95 0 - 5.1-8.2
HG3 PRO 112 - QB LEU 84 far 0 100 0 - 7.2-7.8
HG LEU 87 - QB LEU 384 far 0 97 0 - 7.5-9.3
HG2 GLN 91 - QB LEU 84 far 0 85 0 - 8.1-8.8
HG LEU 86 - QB LEU 384 far 0 95 0 - 8.2-9.9
HB3 ARG 74 - QB LEU 384 far 0 81 0 - 8.2-9.1
HG LEU 84 - QB LEU 384 far 0 100 0 - 9.7-11.0
Violated in 0 structures by 0.00 A.
Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A):
2 out of 8 assignments used, quality = 1.00:
* QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.3-2.6 2.5=100
QD1 LEU 87 + QB LEU 84 OK 98 100 100 98 2.2-3.4 3117=59, 2.1/3114=58...(13)
QD1 LEU 65 - QB LEU 384 far 0 93 0 - 6.5-8.2
QD1 LEU 84 - QB LEU 384 far 0 100 0 - 6.6-7.6
QD1 LEU 87 - QB LEU 384 far 0 100 0 - 7.2-8.2
QD2 LEU 89 - QB LEU 84 far 0 100 0 - 8.9-9.3
Violated in 0 structures by 0.00 A.
Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HA GLU 85 + HA GLU 85 OK 100 100 - 100
Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A):
1 out of 7 assignments used, quality = 1.00:
* QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.5-2.5 2.5=100
HB2 PRO 112 - HA GLU 85 far 0 71 0 - 5.1-5.6
QB GLU 67 - HA GLU 385 far 0 100 0 - 7.6-8.7
QG GLU 90 - HA GLU 85 far 0 89 0 - 8.0-10.6
HG3 MET 83 - HA GLU 85 far 0 65 0 - 9.4-9.8
QB GLU 114 - HA GLU 85 far 0 98 0 - 9.7-10.4
HG3 MET 83 - HA GLU 385 far 0 65 0 - 9.9-10.8
Violated in 0 structures by 0.00 A.
Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.27 A):
1 out of 2 assignments used, quality = 0.98:
* HG3 GLU 85 + HA GLU 85 OK 98 100 100 98 2.6-2.8 1389=72, 1.8/326=70...(7)
HB2 LEU 89 - HA GLU 85 far 0 99 0 - 6.5-7.0
Violated in 0 structures by 0.00 A.
Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A):
1 out of 4 assignments used, quality = 0.98:
* HG2 GLU 85 + HA GLU 85 OK 98 100 100 98 2.3-2.4 1390=79, 1.8/325=71...(5)
HG2 GLU 81 - HA GLU 85 far 0 65 0 - 5.3-9.3
HG2 GLU 114 - HA GLU 85 far 0 100 0 - 8.8-9.7
HG2 GLU 67 - HA GLU 385 far 0 90 0 - 8.9-10.2
Violated in 0 structures by 0.00 A.
Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A):
1 out of 3 assignments used, quality = 1.00:
* HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.5-2.5 2.5=100
HA ALA 63 - QB GLU 385 far 0 63 0 - 7.6-8.3
HA GLU 114 - QB GLU 85 far 0 93 0 - 9.2-9.9
Violated in 0 structures by 0.00 A.
Peak 332 from c13no.peaks (2.12, 2.12, 30.55 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB GLU 85 + QB GLU 85 OK 100 100 - 100
Peak 334 from c13no.peaks (2.39, 2.12, 30.55 ppm; 3.45 A):
1 out of 4 assignments used, quality = 1.00:
HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.4-2.5 2.5=100
HG2 GLU 81 - QB GLU 85 far 5 65 8 - 3.2-6.9
HG2 GLU 114 - QB GLU 85 far 0 100 0 - 7.0-7.7
HG2 GLU 67 - QB GLU 385 far 0 90 0 - 9.3-11.1
Violated in 0 structures by 0.00 A.
Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA LEU 86 + HA LEU 86 OK 100 100 - 100
HA ARG 103 + HA ARG 103 OK 66 66 - 100
Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A):
2 out of 11 assignments used, quality = 1.00:
* HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.3-2.8 3.0=100
HG3 ARG 103 + HA ARG 103 OK 48 49 100 99 2.8-3.0 3544=63, 2.5/3552=42...(14)
QB LEU 84 - HA LEU 86 far 0 98 0 - 6.5-6.6
QE MET 83 - HA LEU 86 far 0 98 0 - 7.9-9.0
HG2 ARG 78 - HA LEU 86 far 0 100 0 - 8.3-9.5
HG3 PRO 109 - HA LEU 86 far 0 90 0 - 8.6-10.7
QB ARG 48 - HA LEU 86 far 0 87 0 - 8.9-10.9
HG3 PRO 109 - HA ARG 103 far 0 57 0 - 9.1-10.5
QB LEU 84 - HA LEU 386 far 0 98 0 - 9.6-11.0
HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.8-11.6
Violated in 0 structures by 0.00 A.
Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.48 A increased from 3.27 A):
2 out of 11 assignments used, quality = 1.00:
* HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.5-3.4 2.1/827=80, 830=55...(15)
HG2 ARG 103 + HA ARG 103 OK 38 38 100 99 3.6-3.7 1.8/3544=72, 4.2=58...(13)
HG3 PRO 112 - HA LEU 86 far 0 90 0 - 5.0-5.7
HG LEU 87 - HA LEU 86 far 0 100 0 - 5.3-7.1
HB ILE 100 - HA ARG 103 far 0 65 0 - 7.7-7.8
HG LEU 84 - HA LEU 86 far 0 95 0 - 7.9-9.4
HG LEU 87 - HA LEU 386 far 0 100 0 - 8.7-9.6
QB ARG 48 - HA LEU 86 far 0 76 0 - 8.9-10.9
HB3 ARG 124 - HA ARG 103 far 0 67 0 - 9.6-16.1
HB3 GLU 41 - HA LEU 86 far 0 97 0 - 9.6-10.9
HB3 ARG 74 - HA LEU 86 far 0 99 0 - 9.9-12.2
Violated in 0 structures by 0.00 A.
Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A):
1 out of 2 assignments used, quality = 1.00:
* QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 3.6-4.0 4.0=100
Violated in 0 structures by 0.00 A.
Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.10 A):
1 out of 12 assignments used, quality = 1.00:
* QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 1.9-2.4 827=100, 2.1/825=42...(13)
QD1 LEU 122 - HA ARG 103 far 0 49 0 - 4.0-4.7
QD2 LEU 122 - HA ARG 103 far 0 47 0 - 4.0-5.2
QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.4-4.6
QG1 VAL 88 - HA LEU 86 far 0 89 0 - 4.5-6.0
QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.7-5.9
QD1 ILE 100 - HA ARG 103 far 0 64 0 - 6.4-8.0
QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.8-8.1
QD2 LEU 86 - HA LEU 386 far 0 100 0 - 9.2-13.2
QQG VAL 104 - HA LEU 86 far 0 87 0 - 9.2-10.0
QG2 VAL 77 - HA LEU 86 far 0 100 0 - 9.6-10.6
Violated in 1 structures by 0.02 A.
Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.3-2.8 3.0=100
Violated in 0 structures by 0.00 A.
Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100
Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 3.11 A increased from 2.76 A):
1 out of 9 assignments used, quality = 1.00:
* HG LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.3-3.0 3.0=100
HG LEU 87 - HB2 LEU 86 far 0 100 0 - 4.3-7.4
HG LEU 87 - HB2 LEU 386 far 0 100 0 - 6.5-8.5
HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 7.4-8.2
HG LEU 84 - HB2 LEU 86 far 0 95 0 - 7.7-9.8
HG LEU 84 - HB2 LEU 386 far 0 95 0 - 8.0-10.9
QB ARG 48 - HB2 LEU 86 far 0 76 0 - 8.1-10.2
HB3 ARG 74 - HB2 LEU 86 far 0 99 0 - 8.3-10.2
HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 9.1-11.1
Violated in 0 structures by 0.00 A.
Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A):
1 out of 4 assignments used, quality = 1.00:
* QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-2.6 3.2=100
QD1 LEU 86 - HB2 LEU 386 far 0 100 0 - 9.1-11.3
Violated in 0 structures by 0.00 A.
Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A):
1 out of 6 assignments used, quality = 1.00:
* QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.3-3.2 3.2=100
QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 6.4-7.5
QD2 LEU 86 - HB2 LEU 386 far 0 100 0 - 8.1-12.7
QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 8.5-9.2
Violated in 0 structures by 0.00 A.
Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 87 + HA LEU 87 OK 100 100 - 100
Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A):
3 out of 4 assignments used, quality = 1.00:
* HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100
HB2 LEU 87 + HA LEU 387 OK 100 100 100 100 4.0-5.3 3.2/847=89, 350=44...(16)
HB VAL 88 + HA LEU 87 OK 87 100 90 97 5.5-6.5 1117/3.5=88, ~1107=48...(4)
HB VAL 88 - HA LEU 387 far 0 100 0 - 9.6-10.7
Violated in 0 structures by 0.00 A.
Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.74 A increased from 3.52 A):
1 out of 11 assignments used, quality = 1.00:
HG LEU 87 + HA LEU 87 OK 100 100 100 100 3.2-3.7 4.2=68, 2.1/348=67...(13)
HG LEU 87 - HA LEU 387 far 0 100 0 - 4.6-6.4
HG LEU 86 - HA LEU 87 far 0 100 0 - 4.6-6.6
QB ARG 48 - HA LEU 87 far 0 68 0 - 6.9-8.5
HG3 PRO 112 - HA LEU 87 far 0 95 0 - 8.0-8.5
HG2 GLN 91 - HA LEU 87 far 0 60 0 - 8.1-9.0
HG LEU 84 - HA LEU 87 far 0 97 0 - 8.3-9.6
HG LEU 84 - HA LEU 387 far 0 97 0 - 8.7-11.1
HG2 GLN 91 - HA LEU 387 far 0 60 0 - 8.9-10.1
HG LEU 86 - HA LEU 387 far 0 100 0 - 9.5-11.6
QB ARG 48 - HA LEU 387 far 0 68 0 - 9.6-10.5
Violated in 0 structures by 0.00 A.
Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.82 A):
1 out of 10 assignments used, quality = 1.00:
QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.5-3.7 3.9=94, 2.1/347=71...(13)
QD1 LEU 87 - HA LEU 387 far 0 100 0 - 4.6-5.5
QD2 LEU 89 - HA LEU 87 far 0 100 0 - 6.3-6.6
QD1 LEU 84 - HA LEU 87 far 0 100 0 - 6.7-7.4
QD1 LEU 65 - HA LEU 387 far 0 93 0 - 6.9-9.2
QD1 LEU 84 - HA LEU 387 far 0 100 0 - 7.2-7.8
QD2 LEU 45 - HA LEU 87 far 0 97 0 - 8.6-12.3
QD1 LEU 65 - HA LEU 87 far 0 93 0 - 9.8-11.6
Violated in 0 structures by 0.00 A.
Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A):
2 out of 5 assignments used, quality = 1.00:
QD2 LEU 87 + HA LEU 387 OK 100 100 100 100 2.6-3.4 847=100, 204/120=55...(14)
* QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 3.9-4.1 3.9=100
HG LEU 65 - HA LEU 387 far 0 76 0 - 8.5-11.3
Violated in 0 structures by 0.00 A.
Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.49 A):
2 out of 2 assignments used, quality = 1.00:
* HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100
HA LEU 87 + HB2 LEU 387 OK 79 100 80 99 4.0-5.3 847/3.2=80, 3.9/3113=33...(16)
Violated in 0 structures by 0.00 A.
Peak 351 from c13no.peaks (2.33, 2.33, 42.26 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100
Peak 352 from c13no.peaks (1.81, 2.33, 42.26 ppm; 3.77 A):
2 out of 11 assignments used, quality = 1.00:
HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.5-3.0 3.0=100
HG LEU 87 + HB2 LEU 387 OK 74 100 78 95 3.4-4.7 2.1/3113=37, ~847=33...(17)
HG LEU 86 - HB2 LEU 87 far 0 100 0 - 4.8-7.4
HG LEU 84 - HB2 LEU 87 far 0 97 0 - 6.8-8.5
HG LEU 86 - HB2 LEU 387 far 0 100 0 - 7.1-9.2
HG LEU 84 - HB2 LEU 387 far 0 97 0 - 7.7-9.4
QB ARG 48 - HB2 LEU 87 far 0 68 0 - 8.1-10.3
HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 8.2-9.7
HG2 GLN 91 - HB2 LEU 387 far 0 60 0 - 8.8-11.0
QB ARG 48 - HB2 LEU 387 far 0 68 0 - 9.0-10.7
HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 9.0-10.0
Violated in 0 structures by 0.00 A.
Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.55 A):
2 out of 10 assignments used, quality = 1.00:
* QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-3.2 3.2=100
QD1 LEU 87 + HB2 LEU 387 OK 54 100 60 90 4.0-4.6 2.1/3113=34, ~847=29...(16)
QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 4.8-6.2
QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 5.7-6.5
QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 7.8-10.0
QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 8.1-8.6
QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 9.0-11.8
QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 9.6-10.8
Violated in 0 structures by 0.00 A.
Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A):
2 out of 5 assignments used, quality = 1.00:
QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-2.4 3.2=100
QD2 LEU 87 + HB2 LEU 387 OK 99 100 100 99 1.7-2.1 847/3.0=70, 3113=49...(20)
HG LEU 65 - HB2 LEU 387 far 0 76 0 - 8.8-11.7
Violated in 0 structures by 0.00 A.
Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA VAL 88 + HA VAL 88 OK 100 100 - 100
Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A):
1 out of 3 assignments used, quality = 1.00:
* HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100
HB2 LEU 87 - HA VAL 88 far 0 100 0 - 5.3-5.7
HB2 LEU 87 - HA VAL 388 far 0 100 0 - 6.7-8.1
Violated in 0 structures by 0.00 A.
Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A):
1 out of 2 assignments used, quality = 1.00:
* QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.0-2.9 3.2=100
Violated in 0 structures by 0.00 A.
Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A):
2 out of 2 assignments used, quality = 1.00:
HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100
HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.9-4.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A):
1 out of 2 assignments used, quality = 1.00:
* QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 361 from c13no.peaks (3.94, 3.94, 59.00 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA LEU 89 + HA LEU 89 OK 100 100 - 100
* HA GLN 82 + HA GLN 82 OK 67 67 - 100
Peak 362 from c13no.peaks (2.27, 3.94, 59.00 ppm; 3.54 A):
1 out of 7 assignments used, quality = 1.00:
* HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 3.0-3.0 3.0=100
HG3 GLU 85 - HA GLN 82 far 0 80 0 - 5.0-5.5
HG3 GLU 85 - HA LEU 89 far 0 99 0 - 7.3-7.8
HG3 GLU 114 - HA LEU 89 far 0 100 0 - 8.0-8.8
HB VAL 119 - HA LEU 89 far 0 100 0 - 9.5-10.8
HB2 LEU 89 - HA GLN 82 far 0 83 0 - 9.6-10.5
HG2 PRO 40 - HA GLN 82 far 0 83 0 - 9.9-11.1
Violated in 0 structures by 0.00 A.
Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A):
1 out of 11 assignments used, quality = 1.00:
* HG LEU 89 + HA LEU 89 OK 100 100 100 100 3.2-3.7 2.1/856=89, 4.3=73...(9)
HB2 ARG 78 - HA GLN 82 far 0 43 0 - 4.5-5.0
QB LEU 84 - HA GLN 82 far 0 54 0 - 5.0-5.8
HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.0-7.1
HB2 LEU 62 - HA LEU 389 far 0 81 0 - 7.4-8.0
QD LYS 80 - HA GLN 82 far 0 77 0 - 7.6-8.6
HG2 ARG 70 - HA GLN 382 far 0 74 0 - 7.9-9.1
QB LEU 84 - HA LEU 89 far 0 73 0 - 8.4-9.0
QD LYS 80 - HA GLN 382 far 0 77 0 - 9.7-12.2
Violated in 0 structures by 0.00 A.
Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 4.09 A increased from 3.45 A):
1 out of 6 assignments used, quality = 1.00:
QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 3.5-4.0 859=100, 2.1/856=94...(8)
QD2 LEU 93 - HA LEU 89 lone 8 87 50 19 3.8-5.8 3289/3192=13, 3266/4.3=3, 3278=3
HG LEU 73 - HA GLN 82 far 0 54 0 - 6.7-10.1
QD1 LEU 89 - HA GLN 82 far 0 83 0 - 9.0-10.7
Violated in 0 structures by 0.00 A.
Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A):
1 out of 13 assignments used, quality = 1.00:
* QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.9-2.3 856=100, 3184/3.0=56...(11)
QD1 LEU 65 - HA LEU 389 far 0 90 0 - 4.0-5.8
QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.3-5.7
QD1 LEU 87 - HA LEU 89 far 0 100 0 - 6.0-6.4
QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.8-7.7
QD1 LEU 84 - HA GLN 382 far 0 82 0 - 8.3-8.9
QD2 LEU 45 - HA LEU 89 far 0 99 0 - 9.3-13.7
QD1 LEU 87 - HA LEU 389 far 0 100 0 - 9.7-10.6
QD1 LEU 65 - HA GLN 382 far 0 69 0 - 9.8-11.7
QD2 LEU 89 - HA GLN 82 far 0 83 0 - 9.9-10.6
QD1 LEU 84 - HA LEU 89 far 0 100 0 - 9.9-10.5
Violated in 0 structures by 0.00 A.
Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A):
1 out of 4 assignments used, quality = 1.00:
* HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 3.0-3.0 3.0=100
HA ALA 115 - HB2 LEU 89 far 0 100 0 - 8.8-9.3
HA GLN 82 - HB2 LEU 89 far 0 89 0 - 9.6-10.5
HA LEU 65 - HB2 LEU 389 far 0 87 0 - 10.0-11.7
Violated in 0 structures by 0.00 A.
Peak 367 from c13no.peaks (2.27, 2.27, 42.58 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 LEU 89 + HB2 LEU 89 OK 100 100 - 100
Peak 368 from c13no.peaks (1.73, 2.27, 42.58 ppm; 3.98 A):
1 out of 5 assignments used, quality = 1.00:
* HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.4-2.7 3.0=100
HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 6.0-7.6
QB LEU 84 - HB2 LEU 89 far 0 73 0 - 8.2-8.9
HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 10.0-10.6
Violated in 0 structures by 0.00 A.
Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A):
1 out of 5 assignments used, quality = 1.00:
* QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-2.4 3.2=100
QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 5.2-6.8
HG LEU 73 - HB2 LEU 89 far 0 73 0 - 8.5-9.1
QD1 LEU 45 - HB2 LEU 89 far 0 100 0 - 9.4-11.4
Violated in 0 structures by 0.00 A.
Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A):
1 out of 7 assignments used, quality = 1.00:
* QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 3.1-3.2 3.2=100
QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.6-6.0
QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 6.0-8.0
QD2 LEU 45 - HB2 LEU 89 far 0 99 0 - 7.4-11.7
QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 7.7-8.7
QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 9.2-9.8
Violated in 0 structures by 0.00 A.
Peak 371 from c13no.peaks (4.04, 4.04, 59.81 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA GLU 90 + HA GLU 90 OK 100 100 - 100
Peak 372 from c13no.peaks (2.47, 4.04, 59.81 ppm; 3.61 A):
1 out of 2 assignments used, quality = 1.00:
* QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100
QB GLU 90 - HA GLU 390 far 0 100 0 - 6.5-8.0
Violated in 0 structures by 0.00 A.
Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A):
1 out of 3 assignments used, quality = 1.00:
* QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-3.3 3.5=100
QG GLU 90 - HA GLU 390 far 0 100 0 - 5.1-8.0
QB GLU 114 - HA GLU 90 far 0 68 0 - 8.7-9.9
Violated in 0 structures by 0.00 A.
Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100
HA GLU 90 - QB GLU 390 far 0 100 0 - 6.5-8.0
Violated in 0 structures by 0.00 A.
Peak 375 from c13no.peaks (2.47, 2.47, 30.18 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB GLU 90 + QB GLU 90 OK 100 100 - 100
Peak 376 from c13no.peaks (2.14, 2.47, 30.18 ppm; 4.10 A):
2 out of 4 assignments used, quality = 1.00:
QG GLU 90 + QB GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100
QG GLU 90 + QB GLU 390 OK 21 100 88 23 3.0-5.2 3201=16, ~3201=8
QB GLU 85 - QB GLU 90 far 0 89 0 - 8.6-9.2
QB GLU 114 - QB GLU 90 far 0 68 0 - 9.2-9.9
Violated in 0 structures by 0.00 A.
Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HA GLN 91 + HA GLN 91 OK 100 100 - 100
Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A):
1 out of 4 assignments used, quality = 1.00:
* QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.5-2.5 2.5=100
HB3 LEU 87 - HA GLN 91 far 0 100 0 - 6.6-9.3
HB3 LEU 87 - HA GLN 391 far 0 100 0 - 8.5-11.0
QB GLN 91 - HA GLN 391 far 0 100 0 - 9.4-10.5
Violated in 0 structures by 0.00 A.
Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A):
1 out of 5 assignments used, quality = 1.00:
* HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 3.5-3.6 3.8=100
HG LEU 87 - HA GLN 91 far 0 60 0 - 6.2-9.0
QB ARG 66 - HA GLN 391 far 0 76 0 - 9.1-10.1
HG LEU 87 - HA GLN 391 far 0 60 0 - 9.5-11.8
HG3 PRO 112 - HA GLN 91 far 0 90 0 - 10.0-10.6
Violated in 0 structures by 0.00 A.
Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.92 A):
2 out of 6 assignments used, quality = 1.00:
* HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.5-2.5 2.5=100
HA PHE 92 + QB GLN 91 OK 69 76 100 91 3.6-3.9 ~413=41, ~420=40...(6)
HA PRO 112 - QB GLN 91 far 0 97 0 - 6.3-6.7
HA ARG 46 - QB GLN 391 far 0 97 0 - 8.9-9.2
HA GLN 91 - QB GLN 391 far 0 100 0 - 9.4-10.5
HB3 SER 111 - QB GLN 91 far 0 73 0 - 9.6-10.8
Violated in 0 structures by 0.00 A.
Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB GLN 91 + QB GLN 91 OK 100 100 - 100
Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A):
1 out of 6 assignments used, quality = 1.00:
* HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.1 2.5=100
HG LEU 87 - QB GLN 91 poor 14 60 48 49 3.7-6.3 2.1/3218=19, 296/288=14...(6)
QB ARG 66 - QB GLN 391 far 0 76 0 - 6.0-7.0
HG3 PRO 112 - QB GLN 91 far 0 90 0 - 7.3-7.8
HG LEU 87 - QB GLN 391 far 0 60 0 - 8.0-9.7
HG LEU 84 - QB GLN 91 far 0 85 0 - 8.5-10.2
Violated in 0 structures by 0.00 A.
Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA PHE 92 + HA PHE 92 OK 100 100 - 100
Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100
HD2 ARG 66 - HA PHE 392 far 0 95 0 - 9.6-12.0
Violated in 0 structures by 0.00 A.
Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A):
2 out of 4 assignments used, quality = 1.00:
* HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100
HA PRO 112 + HB2 PHE 92 OK 89 95 100 94 2.8-3.3 3744/3185=47, 108/2.7=38...(9)
HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.6-5.7
HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 8.0-9.1
Violated in 0 structures by 0.00 A.
Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100
Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 93 + HA LEU 93 OK 100 100 - 100
Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A):
1 out of 7 assignments used, quality = 1.00:
* HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-3.0 3.0=100
HB3 GLN 101 - HA LEU 93 far 0 83 0 - 6.6-7.0
HB3 PRO 112 - HA LEU 93 far 0 78 0 - 6.7-7.2
HG LEU 118 - HA LEU 93 far 0 100 0 - 7.5-7.9
HB3 ARG 103 - HA LEU 93 far 0 93 0 - 8.7-9.2
HB2 LEU 65 - HA LEU 393 far 0 90 0 - 9.1-9.5
HG LEU 122 - HA LEU 93 far 0 100 0 - 9.7-11.9
Violated in 0 structures by 0.00 A.
Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A):
1 out of 4 assignments used, quality = 1.00:
* HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-3.1 874=92, 2.1/881=82...(16)
HB2 PRO 109 - HA LEU 93 far 0 99 0 - 7.3-7.9
HB2 ARG 103 - HA LEU 93 far 0 100 0 - 9.7-10.4
QB ARG 123 - HA LEU 93 far 0 76 0 - 9.9-11.9
Violated in 0 structures by 0.00 A.
Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.98 A):
1 out of 5 assignments used, quality = 1.00:
* QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 3.7-3.8 877=100, 2.1/881=87...(16)
HB3 LEU 96 - HA LEU 93 far 0 92 0 - 4.6-5.2
QD1 LEU 118 - HA LEU 93 far 0 100 0 - 5.6-6.1
QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.7-7.1
QD2 LEU 118 - HA LEU 93 far 0 83 0 - 7.6-8.0
Violated in 0 structures by 0.00 A.
Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.8-2.2 881=100, 2.1/389=51...(20)
QD1 LEU 89 - HA LEU 93 far 0 87 0 - 5.0-6.6
Violated in 0 structures by 0.00 A.
Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A):
1 out of 3 assignments used, quality = 1.00:
* HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.7-3.0 3.0=100
HA2 GLY 94 - HB2 LEU 93 far 10 100 10 - 4.5-5.3
HA LEU 62 - HB2 LEU 393 far 0 60 0 - 8.9-9.7
Violated in 0 structures by 0.00 A.
Peak 393 from c13no.peaks (1.93, 1.93, 41.68 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 LEU 93 + HB2 LEU 93 OK 100 100 - 100
Peak 394 from c13no.peaks (2.00, 1.93, 41.68 ppm; 3.49 A):
1 out of 2 assignments used, quality = 1.00:
* HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.4-3.0 3.0=100
HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 7.3-8.3
Violated in 0 structures by 0.00 A.
Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A):
1 out of 5 assignments used, quality = 1.00:
* QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-2.5 3.2=100
QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 6.0-6.4
QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 6.5-7.1
HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 7.3-8.0
QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 8.1-8.9
Violated in 0 structures by 0.00 A.
Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.4-3.2 3.2=100
QD1 LEU 89 - HB2 LEU 93 poor 10 87 48 24 2.7-4.9 3195/4.0=7, ~3270=5...(7)
Violated in 0 structures by 0.00 A.
Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100
Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ALA 95 + HA ALA 95 OK 100 100 - 100
Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A):
1 out of 2 assignments used, quality = 1.00:
* QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100
QG ARG 48 - HA ALA 395 far 0 99 0 - 7.5-9.6
Violated in 0 structures by 0.00 A.
Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A):
1 out of 1 assignment used, quality = 1.00:
* HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB ALA 95 + QB ALA 95 OK 100 100 - 100
Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 98 + HA PRO 98 OK 100 100 - 100
Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A):
1 out of 3 assignments used, quality = 1.00:
HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100
HG2 GLN 101 - HA PRO 98 far 0 71 0 - 4.6-6.2
QG GLN 105 - HA PRO 98 far 0 100 0 - 6.7-7.8
Violated in 0 structures by 0.00 A.
Peak 404 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A):
1 out of 4 assignments used, quality = 1.00:
HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100
HB2 ARG 103 - HA PRO 98 far 0 99 0 - 9.0-9.6
HG LEU 93 - HA PRO 98 far 0 99 0 - 9.2-12.0
HB VAL 104 - HA PRO 98 far 0 76 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100
Violated in 0 structures by 0.00 A.
Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A):
1 out of 3 assignments used, quality = 1.00:
* HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100
HA GLU 99 - HB2 PRO 98 far 0 97 0 - 5.6-5.7
HA ALA 102 - HB2 PRO 98 far 0 60 0 - 7.6-8.0
Violated in 0 structures by 0.00 A.
Peak 407 from c13no.peaks (2.40, 2.40, 32.61 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100
Peak 408 from c13no.peaks (1.99, 2.40, 32.61 ppm; 2.66 A):
1 out of 1 assignment used, quality = 1.00:
* HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 4.08 A increased from 3.84 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.42 A):
1 out of 8 assignments used, quality = 1.00:
* HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100
HA GLU 99 - HB3 PRO 98 far 0 97 0 - 4.2-4.3
HA ARG 103 - HB VAL 104 far 0 53 0 - 6.1-6.2
HA ALA 102 - HB VAL 104 far 0 37 0 - 7.0-7.4
HA ALA 102 - HB3 PRO 98 far 0 60 0 - 7.3-7.6
HA GLU 99 - HB VAL 104 far 0 69 0 - 9.4-9.8
HA PRO 98 - HB VAL 104 far 0 74 0 - 9.7-10.2
HA ARG 103 - HB3 PRO 98 far 0 81 0 - 9.7-10.0
Violated in 0 structures by 0.00 A.
Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A):
1 out of 7 assignments used, quality = 1.00:
* HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100
QG GLN 105 - HB VAL 104 far 0 74 0 - 4.9-6.6
HG2 GLN 101 - HB VAL 104 far 0 45 0 - 5.7-6.1
HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 7.3-8.9
HB2 PRO 58 - HB VAL 404 far 0 72 0 - 7.9-8.3
QG GLN 105 - HB3 PRO 98 far 0 100 0 - 8.6-9.7
HG2 GLU 114 - HB VAL 104 far 0 70 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100
HB VAL 104 + HB VAL 104 OK 49 49 - 100
Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 4.05 A increased from 3.81 A):
1 out of 2 assignments used, quality = 1.00:
HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100
HA ALA 116 - HB VAL 104 far 0 41 0 - 6.2-6.8
Violated in 0 structures by 0.00 A.
Peak 414 from c13no.peaks (4.15, 4.15, 59.94 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA GLU 99 + HA GLU 99 OK 100 100 - 100
* HA PHE 50 + HA PHE 50 OK 80 80 - 100
Peak 415 from c13no.peaks (2.04, 4.15, 59.94 ppm; 2.80 A):
1 out of 7 assignments used, quality = 1.00:
* QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100
HG LEU 68 - HA PHE 50 far 0 84 0 - 5.4-7.0
HB2 GLN 101 - HA GLU 99 far 0 97 0 - 6.2-6.5
HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.8-6.8
HB2 GLU 125 - HA GLU 99 far 0 95 0 - 7.6-16.3
HG3 GLN 101 - HA GLU 99 far 0 99 0 - 8.0-8.1
QG PRO 126 - HA GLU 99 far 0 78 0 - 9.6-18.1
Violated in 0 structures by 0.00 A.
Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A):
1 out of 4 assignments used, quality = 0.98:
* QG GLU 99 + HA GLU 99 OK 98 100 100 98 2.9-3.3 3.5=92, 243/3.6=39...(5)
HG3 GLU 60 - HA PHE 50 far 0 72 0 - 9.8-10.7
HB2 PRO 126 - HA GLU 99 far 0 68 0 - 9.9-20.8
HB VAL 88 - HA PHE 350 far 0 74 0 - 10.0-12.5
Violated in 0 structures by 0.00 A.
Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100
HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.5-4.6
HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.4
HA ALA 102 - QB GLU 99 far 0 85 0 - 7.5-7.7
Violated in 0 structures by 0.00 A.
Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* QB GLU 99 + QB GLU 99 OK 100 100 - 100
HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100
Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A):
1 out of 3 assignments used, quality = 1.00:
* QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100
HB2 PRO 126 - QB GLU 99 far 0 68 0 - 7.9-17.0
HB VAL 88 - HB2 GLU 113 far 0 49 0 - 7.9-10.4
Violated in 0 structures by 0.00 A.
Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ILE 100 + HA ILE 100 OK 100 100 - 100
Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A):
2 out of 4 assignments used, quality = 1.00:
HB ILE 100 + HA ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100
HG2 ARG 103 + HA ILE 100 OK 86 87 100 99 3.3-3.5 3548=82, 1.8/3549=64...(9)
HG2 ARG 123 - HA ILE 100 far 0 99 0 - 5.7-8.6
HB3 ARG 124 - HA ILE 100 far 0 90 0 - 6.7-12.2
Violated in 0 structures by 0.00 A.
Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A):
2 out of 5 assignments used, quality = 1.00:
QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.3-2.6 3.2=94, 3.2/424=37...(21)
QD1 ILE 100 + HA ILE 100 OK 81 83 100 98 2.3-3.7 2.1/424=48, 2732=47...(14)
QQG VAL 104 - HA ILE 100 far 0 63 0 - 3.8-4.3
HB3 LEU 96 - HA ILE 100 far 0 83 0 - 4.7-5.1
QD2 LEU 118 - HA ILE 100 far 0 92 0 - 8.2-8.5
Violated in 0 structures by 0.00 A.
Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.99 A):
2 out of 2 assignments used, quality = 1.00:
* HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.0-3.2 3482=93, 1.8/424=82...(18)
HB3 LEU 122 + HA ILE 100 OK 47 99 73 65 3.6-5.0 3.2/4005=57, 3.2/425=10...(4)
Violated in 0 structures by 0.00 A.
Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A):
1 out of 1 assignment used, quality = 1.00:
* HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.1-2.3 2734=87, 2.1/2732=68...(18)
Violated in 0 structures by 0.00 A.
Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A):
4 out of 5 assignments used, quality = 1.00:
QD1 ILE 100 + HA ILE 100 OK 99 100 100 99 2.3-3.7 2732=57, 2.1/424=48...(14)
* QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.3-2.6 3.2=94, 3.2/424=37...(21)
QD1 LEU 122 + HA ILE 100 OK 60 97 80 77 2.6-3.9 4005=49, 4007/3461=14...(10)
QD2 LEU 122 + HA ILE 100 OK 38 96 55 72 1.9-4.5 2.1/4005=44...(9)
QQG VAL 104 - HA ILE 100 far 0 99 0 - 3.8-4.3
Violated in 0 structures by 0.00 A.
Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A):
1 out of 2 assignments used, quality = 1.00:
* HA ILE 100 + HB ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100
HA PHE 92 - HB ILE 100 far 0 87 0 - 9.5-10.4
Violated in 0 structures by 0.00 A.
Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB ILE 100 + HB ILE 100 OK 100 100 - 100
Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A):
3 out of 5 assignments used, quality = 1.00:
QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100
QD1 ILE 100 + HB ILE 100 OK 82 83 100 99 2.1-2.2 3.2=78, 2732/3.0=29...(19)
HB3 LEU 96 + HB ILE 100 OK 77 83 100 93 1.9-2.7 3.2/3463=25, 3.2/3464=24...(22)
QQG VAL 104 - HB ILE 100 far 0 63 0 - 3.9-4.7
QD2 LEU 118 - HB ILE 100 far 0 92 0 - 9.0-9.4
Violated in 0 structures by 0.00 A.
Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A):
1 out of 2 assignments used, quality = 1.00:
* HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.4-2.9 3.0=100
HB3 LEU 122 - HB ILE 100 far 0 99 0 - 5.3-7.4
Violated in 0 structures by 0.00 A.
Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.83 A):
1 out of 1 assignment used, quality = 1.00:
* HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.5-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A):
2 out of 5 assignments used, quality = 1.00:
QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.1-2.2 3.2=78, 2732/3.0=35...(19)
QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100
QD2 LEU 122 - HB ILE 100 far 0 96 0 - 3.6-6.8
QQG VAL 104 - HB ILE 100 far 0 99 0 - 3.9-4.7
QD1 LEU 122 - HB ILE 100 far 0 97 0 - 4.2-5.7
Violated in 0 structures by 0.00 A.
Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA GLN 101 + HA GLN 101 OK 100 100 - 100
Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A):
2 out of 5 assignments used, quality = 1.00:
* HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.6-2.6 3.0=100
HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.6-3.3 4089=62, 1.8/434=58...(23)
QB GLU 99 - HA GLN 101 far 0 97 0 - 7.3-7.5
HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.7-7.9
HB3 PRO 58 - HA GLN 401 far 0 87 0 - 8.5-9.0
Violated in 0 structures by 0.00 A.
Peak 434 from c13no.peaks (2.37, 3.56, 60.67 ppm; 3.59 A):
1 out of 3 assignments used, quality = 0.98:
HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.1-2.2 656=83, 1.8/4089=68...(22)
QG GLU 99 - HA GLN 101 far 0 65 0 - 6.5-7.0
HB2 PRO 58 - HA GLN 401 far 0 63 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A):
1 out of 1 assignment used, quality = 1.00:
* HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.6-2.6 3.0=100
Violated in 0 structures by 0.00 A.
Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100
HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100
Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 2.86 A):
1 out of 3 assignments used, quality = 0.97:
* HG2 GLN 101 + HB2 GLN 101 OK 97 98 100 99 2.6-2.7 3.0=88, 434/3.0=34...(16)
QG GLU 99 - HB2 GLU 125 far 0 49 0 - 4.3-12.0
QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.7-6.8
Violated in 0 structures by 0.00 A.
Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ALA 102 + HA ALA 102 OK 100 100 - 100
Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A):
1 out of 2 assignments used, quality = 1.00:
* QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100
HB3 LEU 118 - HA ALA 102 far 0 83 0 - 9.2-10.1
Violated in 0 structures by 0.00 A.
Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A):
1 out of 3 assignments used, quality = 1.00:
HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100
HA GLU 99 - QB ALA 102 far 0 85 0 - 3.3-3.5
HA PRO 98 - QB ALA 102 far 0 60 0 - 3.9-4.1
Violated in 0 structures by 0.00 A.
Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QB ALA 102 + QB ALA 102 OK 100 100 - 100
* QB ALA 42 + QB ALA 42 OK 66 66 - 100
Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA ARG 103 + HA ARG 103 OK 100 100 - 100
* HA LEU 86 + HA LEU 86 OK 66 66 - 100
Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 2.95 A):
1 out of 10 assignments used, quality = 1.00:
* HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-2.6 3.0=93, 3.0/3544=38...(17)
QB GLN 82 - HA LEU 86 far 0 69 0 - 5.7-7.1
HB2 GLU 113 - HA LEU 86 far 0 49 0 - 7.4-8.5
HG LEU 93 - HA ARG 103 far 0 100 0 - 8.6-11.4
HG LEU 93 - HA LEU 86 far 0 69 0 - 8.6-12.1
QB ARG 123 - HA ARG 103 far 0 78 0 - 9.3-11.5
QB ARG 70 - HA LEU 386 far 0 55 0 - 9.4-10.4
QG PRO 75 - HA LEU 386 far 0 65 0 - 9.7-10.1
HB3 PRO 98 - HA ARG 103 far 0 99 0 - 9.7-10.0
HB2 GLU 81 - HA LEU 86 far 0 54 0 - 9.8-11.1
Violated in 0 structures by 0.00 A.
Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.13 A):
1 out of 11 assignments used, quality = 1.00:
HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.9-3.0 3.0=100
HB3 PRO 112 - HA LEU 86 far 0 67 0 - 5.5-6.5
HG LEU 122 - HA ARG 103 far 0 85 0 - 6.7-7.5
HB3 PRO 109 - HA LEU 86 far 0 34 0 - 8.4-9.1
HB3 GLU 81 - HA LEU 86 far 0 43 0 - 8.6-10.3
HG LEU 118 - HA ARG 103 far 0 85 0 - 8.8-9.1
HB3 GLU 113 - HA LEU 86 far 0 69 0 - 8.9-9.9
HB2 ARG 124 - HA ARG 103 far 0 87 0 - 9.2-15.4
HB2 LEU 93 - HA LEU 86 far 0 58 0 - 9.2-10.2
HB2 ARG 74 - HA LEU 86 far 0 67 0 - 9.5-11.6
HB3 GLU 125 - HA ARG 103 far 0 83 0 - 9.8-14.2
Violated in 0 structures by 0.00 A.
Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.93 A):
1 out of 4 assignments used, quality = 1.00:
QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.9-2.0 3552=99, 2.5/3544=74...(13)
HA LEU 73 - HA LEU 86 far 0 65 0 - 5.7-6.5
QD ARG 124 - HA ARG 103 far 0 76 0 - 6.0-15.1
HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.5-12.2
Violated in 1 structures by 0.01 A.
Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A):
1 out of 3 assignments used, quality = 1.00:
* HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-2.6 3.0=100
HA LEU 118 - HB2 ARG 103 far 0 97 0 - 6.6-7.2
HA PRO 98 - HB2 ARG 103 far 0 81 0 - 9.0-9.6
Violated in 0 structures by 0.00 A.
Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100
Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A):
1 out of 4 assignments used, quality = 0.90:
* HG2 ARG 103 + HB2 ARG 103 OK 90 100 100 90 2.2-2.4 3.0=64, 4.2/443=21...(13)
HB2 LEU 122 - HB2 ARG 103 far 0 92 0 - 3.8-5.4
HB ILE 100 - HB2 ARG 103 far 0 87 0 - 6.5-6.7
HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 8.0-10.3
Violated in 0 structures by 0.00 A.
Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A):
1 out of 4 assignments used, quality = 1.00:
* QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.4-2.5 3.4=100
QD ARG 124 - HB2 ARG 103 far 0 76 0 - 4.9-13.1
HD2 ARG 108 - HB2 ARG 103 far 0 65 0 - 9.6-13.1
HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 10.0-10.1
Violated in 0 structures by 0.00 A.
Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA VAL 104 + HA VAL 104 OK 100 100 - 100
Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A):
1 out of 4 assignments used, quality = 1.00:
* HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-2.3 3.0=100
HB2 PRO 109 - HA VAL 104 far 0 71 0 - 5.3-5.6
HB3 GLN 101 - HA VAL 104 far 0 92 0 - 8.0-8.2
QB ARG 123 - HA VAL 104 far 0 99 0 - 8.6-11.0
Violated in 0 structures by 0.00 A.
Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A):
1 out of 5 assignments used, quality = 1.00:
* QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.4-2.5 2.6=100
QD1 LEU 122 - HA VAL 104 poor 14 100 68 20 3.1-4.0 3994/3572=10, 726/3.0=9
QG2 ILE 100 - HA VAL 104 far 0 63 0 - 4.5-4.9
QD2 LEU 122 - HA VAL 104 far 0 100 0 - 4.6-5.9
QD1 ILE 100 - HA VAL 104 far 0 99 0 - 6.4-8.1
Violated in 0 structures by 0.00 A.
Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A):
1 out of 5 assignments used, quality = 1.00:
* HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.2-2.3 3.0=100
HD2 PRO 97 - HB VAL 104 far 0 81 0 - 6.8-7.4
HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.1-8.2
HA GLU 113 - HB VAL 104 far 0 100 0 - 9.6-10.4
HD3 PRO 58 - HB VAL 404 far 0 87 0 - 10.0-10.6
Violated in 0 structures by 0.00 A.
Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HB VAL 104 + HB VAL 104 OK 100 100 - 100
* HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100
Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A):
2 out of 10 assignments used, quality = 1.00:
* QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100
QG2 ILE 100 + HB VAL 104 OK 23 63 90 40 3.2-3.7 1609/3589=19...(4)
QD1 LEU 122 - HB VAL 104 lone 4 100 30 15 3.2-4.2 726/728=9, 452/3.0=5
QD2 LEU 122 - HB VAL 104 far 0 100 0 - 4.3-6.4
QD1 ILE 100 - HB VAL 104 far 0 99 0 - 5.6-7.2
QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 7.1-7.5
QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 8.0-8.1
QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 8.1-8.4
QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 8.5-10.7
QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 9.5-10.5
Violated in 0 structures by 0.00 A.
Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA GLN 105 + HA GLN 105 OK 100 100 - 100
Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A):
1 out of 4 assignments used, quality = 1.00:
* QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.3-2.5 2.5=100
HG2 PRO 109 - HA GLN 105 far 0 97 0 - 5.0-5.5
QB GLU 114 - HA GLN 105 far 0 85 0 - 7.6-8.7
HB2 LEU 118 - HA GLN 105 far 0 68 0 - 7.8-9.0
Violated in 0 structures by 0.00 A.
Peak 460 from c13no.peaks (2.40, 3.97, 59.38 ppm; 3.22 A):
1 out of 2 assignments used, quality = 0.98:
* QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.4-2.8 1418=86, 1215/2.9=45...(10)
HG2 GLN 101 - HA GLN 105 far 0 68 0 - 6.1-6.6
Violated in 0 structures by 0.00 A.
Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A):
2 out of 3 assignments used, quality = 1.00:
* HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.3-2.5 2.5=100
QA GLY 106 + QB GLN 105 OK 42 78 100 54 3.6-3.7 4.5=32, 3606/2.1=14...(5)
QA GLY 127 - QB GLN 105 far 0 99 0 - 9.7-19.0
Violated in 0 structures by 0.00 A.
Peak 462 from c13no.peaks (2.09, 2.09, 28.70 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB GLN 105 + QB GLN 105 OK 100 100 - 100
Peak 463 from c13no.peaks (2.40, 2.09, 28.70 ppm; 2.84 A):
1 out of 3 assignments used, quality = 1.00:
* QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.0 2.1=100
HG2 GLN 101 - QB GLN 105 far 0 68 0 - 5.5-6.1
HB2 PRO 98 - QB GLN 105 far 0 100 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* QA GLY 106 + QA GLY 106 OK 100 100 - 100
QA GLY 121 + QA GLY 121 OK 43 43 - 100
Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HA GLN 107 + HA GLN 107 OK 100 100 - 100
HA ALA 61 + HA ALA 61 OK 91 91 - 100
HA ARG 108 + HA ARG 108 OK 54 54 - 100
Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A):
1 out of 7 assignments used, quality = 1.00:
* QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.5-2.5 2.5=100
HB2 GLN 64 - HA ALA 61 far 10 84 13 - 3.5-4.4
QB GLN 107 - HA ARG 108 far 0 61 0 - 4.5-4.7
HG2 GLU 41 - HA ARG 108 far 0 48 0 - 7.3-10.5
HG3 GLU 114 - HA ARG 108 far 0 30 0 - 7.4-7.9
HB VAL 88 - HA ALA 361 far 0 67 0 - 8.7-10.5
HG3 GLU 114 - HA GLN 107 far 0 60 0 - 9.4-10.2
Violated in 0 structures by 0.00 A.
Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A):
1 out of 4 assignments used, quality = 1.00:
QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-2.2 3.5=100
QG GLN 107 - HA ARG 108 far 0 61 0 - 6.2-6.4
HG3 GLN 59 - HA ALA 61 far 0 91 0 - 8.4-9.6
HG2 GLU 113 - HA ALA 361 far 0 59 0 - 9.9-10.8
Violated in 0 structures by 0.00 A.
Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.68 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.5-2.5 2.5=100
HA ARG 108 - QB GLN 107 far 0 96 0 - 4.5-4.7
HA LEU 122 - QB GLN 107 far 0 89 0 - 8.3-9.4
HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB GLN 107 + QB GLN 107 OK 100 100 - 100
Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A):
1 out of 1 assignment used, quality = 1.00:
* QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.0 2.1=100
Violated in 0 structures by 0.00 A.
Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 109 + HA PRO 109 OK 100 100 - 100
Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100
HB VAL 104 - HA PRO 109 far 0 71 0 - 6.9-7.5
HG LEU 93 - HA PRO 109 far 0 99 0 - 7.1-8.7
HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.7-7.9
Violated in 0 structures by 0.00 A.
Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A):
2 out of 6 assignments used, quality = 1.00:
* QB GLU 114 + HA PRO 109 OK 97 99 100 99 2.0-2.5 3856=65, 3857/553=41...(10)
HG2 PRO 109 + HA PRO 109 OK 94 100 100 94 3.9-4.0 3.8=89, 1254/3.6=23...(5)
HB2 LEU 118 - HA PRO 109 far 0 92 0 - 5.9-6.7
QB GLN 105 - HA PRO 109 far 0 97 0 - 8.6-9.2
HG3 PRO 40 - HA PRO 109 far 0 100 0 - 9.9-12.6
HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.9-10.0
Violated in 0 structures by 0.00 A.
Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.97 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100
Violated in 0 structures by 0.00 A.
Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.62 A):
2 out of 3 assignments used, quality = 1.00:
* HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100
HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100
HA GLU 41 - HB2 PRO 109 far 0 100 0 - 9.6-10.6
Violated in 0 structures by 0.00 A.
Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100
HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100
Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 2.54 A):
2 out of 6 assignments used, quality = 1.00:
* HG2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100
QB GLU 114 + HB2 PRO 109 OK 67 99 100 68 2.3-2.5 1282/3704=23...(10)
HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 5.2-5.8
QB GLN 105 - HB2 PRO 109 far 0 97 0 - 7.9-8.6
HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.5-8.7
HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 8.9-17.8
Violated in 0 structures by 0.00 A.
Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 480 from c13no.peaks (3.82, 4.28, 45.43 ppm; 2.90 A):
1 out of 5 assignments used, quality = 1.00:
* HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100
HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.7-6.9
HD2 PRO 40 - HA3 GLY 110 far 0 68 0 - 7.5-9.6
HA ARG 48 - HA3 GLY 110 far 0 92 0 - 9.2-11.6
HA VAL 104 - HA3 GLY 110 far 0 78 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A):
1 out of 2 assignments used, quality = 1.00:
* HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100
HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 4.0-5.7
Violated in 0 structures by 0.00 A.
Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100
Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 112 + HA PRO 112 OK 100 100 - 100
Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A):
1 out of 6 assignments used, quality = 1.00:
* HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100
QB GLU 114 - HA PRO 112 far 0 90 0 - 5.2-5.6
HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.8-6.1
QB GLU 85 - HA PRO 112 far 0 71 0 - 6.7-7.4
HB3 PRO 58 - HA PRO 412 far 0 76 0 - 7.1-7.5
QB GLN 59 - HA PRO 412 far 0 96 0 - 8.8-9.1
Violated in 0 structures by 0.00 A.
Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A):
1 out of 2 assignments used, quality = 1.00:
* HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100
HB3 CYS 69 - HA PRO 412 far 0 63 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.53 A):
1 out of 7 assignments used, quality = 1.00:
HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100
HA GLN 59 - HB2 PRO 412 far 0 73 0 - 5.8-6.4
HA PHE 92 - HB2 PRO 112 far 0 95 0 - 5.9-6.7
HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 5.9-6.9
HA GLN 71 - HB3 PRO 38 far 0 87 0 - 7.8-8.9
HA GLN 91 - HB2 PRO 112 far 0 97 0 - 8.6-9.0
HA GLN 82 - HB2 PRO 112 far 0 65 0 - 9.2-10.2
Violated in 0 structures by 0.00 A.
Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100
* HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100
Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.72 A):
1 out of 2 assignments used, quality = 1.00:
* HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100
HB3 CYS 69 - HB2 PRO 412 far 0 63 0 - 8.2-9.1
Violated in 0 structures by 0.00 A.
Peak 489 from c13no.peaks (3.80, 3.80, 61.11 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA GLU 113 + HA GLU 113 OK 100 100 - 100
* HA ARG 66 + HA ARG 66 OK 58 58 - 100
Peak 490 from c13no.peaks (2.02, 3.80, 61.11 ppm; 3.38 A):
1 out of 6 assignments used, quality = 1.00:
HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 3.0-3.0 3.0=100
HG LEU 68 - HA ARG 66 far 0 37 0 - 6.7-8.4
HB2 GLU 81 - HA ARG 366 far 0 57 0 - 6.8-9.3
HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.3-7.5
HG LEU 93 - HA GLU 113 far 0 83 0 - 8.0-10.9
QB GLN 82 - HA ARG 366 far 0 44 0 - 9.1-10.4
Violated in 0 structures by 0.00 A.
Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.60 A increased from 3.39 A):
1 out of 6 assignments used, quality = 1.00:
HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.7-3.5 1431=100, 1.8/1429=70...(13)
HG3 PRO 58 - HA GLU 413 far 0 60 0 - 5.9-6.5
HG3 GLU 67 - HA ARG 66 far 0 26 0 - 7.1-7.3
HG3 GLU 81 - HA ARG 366 far 0 57 0 - 7.7-10.8
HG3 GLU 113 - HA ARG 366 far 0 58 0 - 8.2-9.0
HB2 MET 83 - HA ARG 366 far 0 57 0 - 9.0-10.4
Violated in 0 structures by 0.00 A.
Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A):
1 out of 7 assignments used, quality = 1.00:
* HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.5-3.0 1429=100, 1.8/1431=77...(14)
HG3 GLN 59 - HA GLU 413 far 0 90 0 - 4.6-6.9
HG3 GLN 71 - HA ARG 66 far 0 47 0 - 7.4-9.4
HG2 GLU 113 - HA ARG 366 far 0 58 0 - 7.7-8.4
HG3 GLN 64 - HA ARG 66 far 0 46 0 - 8.5-9.6
QB GLU 90 - HA ARG 366 far 0 56 0 - 8.7-10.0
QG GLN 82 - HA ARG 366 far 0 41 0 - 9.0-10.9
Violated in 0 structures by 0.00 A.
Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A):
1 out of 9 assignments used, quality = 1.00:
HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 3.0-3.0 3.0=100
HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.6-6.3
HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.8-6.3
HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 6.0-6.1
HA ARG 66 - HB2 GLU 381 far 0 67 0 - 6.8-9.3
HD2 PRO 126 - QB GLU 99 far 0 36 0 - 7.0-15.4
HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 8.3-8.7
HA LEU 62 - HB2 GLU 413 far 0 89 0 - 8.4-8.7
HA VAL 104 - QB GLU 99 far 0 59 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100
* HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100
QB GLU 99 + QB GLU 99 OK 28 28 - 100
Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 3.01 A increased from 2.83 A):
2 out of 7 assignments used, quality = 1.00:
HG3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100
* HG3 GLU 81 + HB2 GLU 81 OK 66 66 100 100 2.3-3.0 3.0=100
HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 6.7-7.4
HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 8.6-9.3
HG3 GLU 67 - HB2 GLU 381 far 0 31 0 - 9.3-11.4
HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 9.7-11.8
HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 9.9-13.2
Violated in 0 structures by 0.00 A.
Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A):
1 out of 5 assignments used, quality = 1.00:
* HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.5-3.0 3.0=100
QG GLN 82 - HB2 GLU 81 far 1 49 3 - 3.3-6.4
HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 6.8-9.5
QG GLN 82 - HB2 GLU 113 far 0 83 0 - 8.5-10.4
HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 9.5-11.5
Violated in 0 structures by 0.00 A.
Peak 501 from c13no.peaks (4.09, 4.09, 59.29 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA GLU 114 + HA GLU 114 OK 100 100 - 100
* HA TYR 52 + HA TYR 52 OK 59 59 - 100
Peak 502 from c13no.peaks (2.27, 4.09, 59.29 ppm; 4.04 A increased from 3.23 A):
1 out of 11 assignments used, quality = 1.00:
* HG3 GLU 114 + HA GLU 114 OK 100 100 100 100 3.6-3.9 1446=100, 1.8/504=87...(9)
QG GLU 54 - HA TYR 52 far 0 67 0 - 5.4-5.9
QB GLN 107 - HA GLU 114 far 0 60 0 - 6.5-7.0
HB2 GLN 64 - HA TYR 52 far 0 60 0 - 7.6-8.4
HB VAL 119 - HA TYR 352 far 0 69 0 - 7.9-8.8
HB VAL 119 - HA GLU 114 far 0 100 0 - 8.1-10.4
HG2 PRO 58 - HA TYR 52 far 0 65 0 - 8.3-8.8
HG2 PRO 58 - HA GLU 414 far 0 98 0 - 8.4-8.7
HG2 PRO 97 - HA TYR 352 far 0 59 0 - 8.6-9.2
HB2 LEU 89 - HA GLU 114 far 0 100 0 - 9.6-9.9
HG3 GLU 85 - HA GLU 114 far 0 97 0 - 9.6-11.0
Violated in 0 structures by 0.00 A.
Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A):
1 out of 11 assignments used, quality = 1.00:
QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.2-2.3 2.5=100
HG2 PRO 109 - HA GLU 114 far 0 99 0 - 6.5-7.0
HB2 LEU 118 - HA GLU 114 far 0 99 0 - 6.8-7.2
HB2 GLU 60 - HA TYR 52 far 0 61 0 - 7.4-7.8
HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.7-7.9
HG3 PRO 97 - HA TYR 352 far 0 59 0 - 7.7-8.4
QB GLN 59 - HA GLU 414 far 0 100 0 - 8.6-9.1
HB3 GLN 64 - HA TYR 52 far 0 38 0 - 9.0-9.8
QB GLU 85 - HA GLU 114 far 0 98 0 - 9.2-9.9
QB GLN 59 - HA TYR 52 far 0 68 0 - 9.4-9.7
HB2 PRO 112 - HA TYR 352 far 0 56 0 - 9.8-10.5
Violated in 0 structures by 0.00 A.
Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.55 A increased from 3.34 A):
1 out of 5 assignments used, quality = 1.00:
* HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.3-3.5 1444=91, 1.8/1446=62...(8)
HB2 PRO 58 - HA TYR 52 far 0 68 0 - 7.3-7.7
HB2 PRO 58 - HA GLU 414 far 0 100 0 - 7.8-8.0
HG2 GLU 60 - HA TYR 52 far 0 56 0 - 7.9-8.6
HG2 GLN 101 - HA TYR 352 far 0 56 0 - 9.8-10.2
Violated in 0 structures by 0.00 A.
Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.3 2.5=100
HA GLU 85 - QB GLU 114 far 0 93 0 - 9.7-10.4
Violated in 0 structures by 0.00 A.
Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.07 A):
1 out of 7 assignments used, quality = 1.00:
* HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.2 2.5=100
QB GLN 107 - QB GLU 114 far 0 60 0 - 5.0-5.4
HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.8-7.4
HB VAL 119 - QB GLU 114 far 0 100 0 - 7.8-9.6
HG2 PRO 40 - QB GLU 114 far 0 100 0 - 7.8-10.0
HG2 PRO 58 - QB GLU 414 far 0 98 0 - 8.7-9.0
HG3 GLU 85 - QB GLU 114 far 0 97 0 - 8.9-10.1
Violated in 0 structures by 0.00 A.
Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB GLU 114 + QB GLU 114 OK 100 100 - 100
Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.3 2.5=100
HB2 PRO 58 - QB GLU 414 far 0 100 0 - 7.9-8.2
QG GLN 105 - QB GLU 114 far 0 97 0 - 8.3-10.0
HG2 GLN 101 - QB GLU 114 far 0 90 0 - 9.9-11.0
Violated in 0 structures by 0.00 A.
Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HA ALA 115 + HA ALA 115 OK 100 100 - 100
HA ALA 116 + HA ALA 116 OK 88 88 - 100
Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A):
1 out of 4 assignments used, quality = 1.00:
* QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100
QB ALA 115 - HA ALA 116 far 0 95 0 - 3.9-3.9
HG LEU 62 - HA ALA 416 far 0 88 0 - 4.8-5.7
HG LEU 62 - HA ALA 415 far 0 96 0 - 7.7-8.7
Violated in 0 structures by 0.00 A.
Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.90 A):
1 out of 5 assignments used, quality = 1.00:
* HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100
HA ALA 116 - QB ALA 115 far 0 96 0 - 3.9-3.9
HA LEU 89 - QB ALA 115 far 0 100 0 - 4.2-4.7
HA GLN 59 - QB ALA 415 far 0 85 0 - 7.1-7.5
QA GLY 106 - QB ALA 115 far 0 92 0 - 7.6-7.9
Violated in 0 structures by 0.00 A.
Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB ALA 115 + QB ALA 115 OK 100 100 - 100
Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA ALA 116 + HA ALA 116 OK 100 100 - 100
* HA ALA 115 + HA ALA 115 OK 88 88 - 100
Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.10 A):
1 out of 2 assignments used, quality = 1.00:
* QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100
QB ALA 116 - HA ALA 115 far 0 95 0 - 4.9-5.0
Violated in 0 structures by 0.00 A.
Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A):
1 out of 4 assignments used, quality = 1.00:
* HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100
HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0
HA LEU 89 - QB ALA 116 far 0 97 0 - 6.3-6.6
HA LEU 65 - QB ALA 416 far 0 99 0 - 9.4-9.7
Violated in 0 structures by 0.00 A.
Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB ALA 116 + QB ALA 116 OK 100 100 - 100
Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HA ALA 117 + HA ALA 117 OK 100 100 - 100
* HA GLU 53 + HA GLU 53 OK 96 96 - 100
Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A):
1 out of 2 assignments used, quality = 1.00:
* QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100
HB2 LEU 96 - HA GLU 353 far 0 75 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.58 A):
2 out of 4 assignments used, quality = 1.00:
* HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100
HA GLU 60 + QB ALA 63 OK 23 49 100 46 2.7-2.8 389/3.0=26, 2225=16...(4)
HA GLU 67 - QB ALA 63 far 0 31 0 - 6.7-7.0
HA THR 56 - QB ALA 63 far 0 57 0 - 8.7-8.9
Violated in 0 structures by 0.00 A.
Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QB ALA 117 + QB ALA 117 OK 100 100 - 100
* QB ALA 63 + QB ALA 63 OK 35 35 - 100
Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 118 + HA LEU 118 OK 100 100 - 100
Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.3 3.0=100
QB GLU 114 - HA LEU 118 far 0 99 0 - 7.2-7.5
HG2 PRO 109 - HA LEU 118 far 0 92 0 - 7.9-10.0
Violated in 0 structures by 0.00 A.
Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A):
1 out of 1 assignment used, quality = 1.00:
* HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.6-2.8 3.0=100
Violated in 0 structures by 0.00 A.
Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.68 A increased from 3.46 A):
2 out of 4 assignments used, quality = 1.00:
* HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.6-3.6 888=81, 2.1/887=74...(9)
HG LEU 122 + HA LEU 118 OK 63 100 75 84 3.6-4.6 4017/3.0=47, 4004=47...(5)
HB3 GLU 125 - HA LEU 118 far 0 100 0 - 7.4-13.9
HB3 ARG 103 - HA LEU 118 far 0 87 0 - 7.4-8.0
Violated in 0 structures by 0.00 A.
Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 3.56 A increased from 3.00 A):
2 out of 3 assignments used, quality = 1.00:
QD1 LEU 118 + HA LEU 118 OK 100 100 100 100 4.1-4.1 2.1/887=70, 4.1=65...(12)
* QD2 LEU 118 + HA LEU 118 OK 88 89 100 100 3.0-3.4 887=89, 2.1/888=58...(11)
QD1 LEU 93 - HA LEU 118 far 0 100 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 3.56 A increased from 3.00 A):
2 out of 4 assignments used, quality = 1.00:
* QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 3.0-3.4 887=100, 2.1/888=58...(11)
QD1 LEU 118 + HA LEU 118 OK 88 89 100 100 4.1-4.1 2.1/887=70, 4.1=65...(12)
QG2 ILE 100 - HA LEU 118 far 0 92 0 - 6.2-6.4
QD1 LEU 93 - HA LEU 118 far 0 83 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A):
1 out of 2 assignments used, quality = 1.00:
HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-2.3 3.0=100
HA ARG 103 - HB2 LEU 118 far 0 97 0 - 7.3-8.3
Violated in 0 structures by 0.00 A.
Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100
Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.55 A):
1 out of 2 assignments used, quality = 1.00:
HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100
QB ALA 102 - HB2 LEU 118 far 0 83 0 - 9.5-10.3
Violated in 0 structures by 0.00 A.
Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A):
2 out of 4 assignments used, quality = 1.00:
HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.9-3.0 3.0=100
HG LEU 122 + HB2 LEU 118 OK 22 100 25 88 4.3-5.5 4017/1.8=71, 4004/3.0=47
HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 6.6-7.5
HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.5-14.8
Violated in 0 structures by 0.00 A.
Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A):
2 out of 4 assignments used, quality = 1.00:
QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.4-2.8 3.2=100
QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.2-2.2 3.2=100
QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 7.9-8.5
HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A):
2 out of 5 assignments used, quality = 1.00:
QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-2.2 3.2=100
* QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.4-2.8 3.2=100
QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 6.0-6.4
QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 7.9-8.5
HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A):
1 out of 5 assignments used, quality = 1.00:
HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.6-2.8 3.0=100
HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.7-7.1
Violated in 0 structures by 0.00 A.
Peak 538 from c13no.peaks (2.12, 1.47, 43.00 ppm; 3.34 A):
1 out of 11 assignments used, quality = 1.00:
* HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100
HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 6.0-8.3
QB GLU 114 - HB3 LEU 118 far 0 99 0 - 6.7-7.1
QB GLN 105 - HB3 LEU 118 far 0 68 0 - 7.7-8.6
Violated in 0 structures by 0.00 A.
Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100
Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A):
2 out of 7 assignments used, quality = 1.00:
* HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.5-2.7 3.0=100
HG LEU 122 + HB3 LEU 118 OK 84 100 100 84 3.4-4.4 4017=63, 4004/3.0=45...(4)
HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 5.4-5.9
HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 8.3-13.3
HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 9.6-10.7
Violated in 0 structures by 0.00 A.
Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.28 A):
2 out of 7 assignments used, quality = 1.00:
* QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.2 3.2=100
QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 3.1-3.2 3.2=100
QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 7.3-7.9
HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.1-8.9
Violated in 0 structures by 0.00 A.
Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.28 A):
2 out of 11 assignments used, quality = 1.00:
QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 3.1-3.2 3.2=100
* QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.2 3.2=100
QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 4.5-5.0
QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 7.3-7.9
HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.1-8.9
Violated in 0 structures by 0.00 A.
Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA VAL 119 + HA VAL 119 OK 100 100 - 100
Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A):
1 out of 5 assignments used, quality = 1.00:
* HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.3-3.0 3.0=100
HG2 PRO 58 - HA VAL 419 far 0 98 0 - 4.8-5.4
QB GLN 107 - HA VAL 119 far 0 60 0 - 6.5-7.2
QG GLU 54 - HA VAL 419 far 0 99 0 - 6.5-7.2
HG2 PRO 97 - HA VAL 119 far 0 93 0 - 6.6-6.9
Violated in 0 structures by 0.00 A.
Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A):
1 out of 1 assignment used, quality = 1.00:
* QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.1-2.6 3.2=100
Violated in 0 structures by 0.00 A.
Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A):
1 out of 1 assignment used, quality = 1.00:
* QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.5-3.2 3.2=100
Violated in 0 structures by 0.00 A.
Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A):
1 out of 1 assignment used, quality = 1.00:
* HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB VAL 119 + HB VAL 119 OK 100 100 - 100
Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A):
1 out of 1 assignment used, quality = 1.00:
QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A):
1 out of 1 assignment used, quality = 1.00:
* QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ASP 120 + HA ASP 120 OK 100 100 - 100
Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.33 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.5-2.7 3.0=100
QB TYR 52 - HA ASP 420 far 0 83 0 - 8.5-9.0
Violated in 0 structures by 0.00 A.
Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.64 A):
1 out of 1 assignment used, quality = 1.00:
* HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 3.0-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A):
1 out of 2 assignments used, quality = 1.00:
* HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.5-2.7 3.0=100
HA GLU 125 - HB2 ASP 120 far 0 68 0 - 8.5-13.7
Violated in 0 structures by 0.00 A.
Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100
Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.42 A):
1 out of 1 assignment used, quality = 1.00:
* HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.31 A):
1 out of 2 assignments used, quality = 1.00:
* HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 3.0-3.0 3.0=100
HA GLU 125 - HB3 ASP 120 far 0 68 0 - 7.3-13.8
Violated in 0 structures by 0.00 A.
Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A):
1 out of 1 assignment used, quality = 1.00:
* HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100
Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 122 + HA LEU 122 OK 100 100 - 100
Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.4-3.0 3.0=100
HG2 ARG 103 - HA LEU 122 far 0 92 0 - 5.1-6.2
HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.3-6.5
HG LEU 96 - HA LEU 122 far 0 68 0 - 9.3-12.4
Violated in 0 structures by 0.00 A.
Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.79 A increased from 3.19 A):
1 out of 4 assignments used, quality = 1.00:
* HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.6-3.7 2.1/564=89, 1324/3.0=73...(19)
HB3 GLU 125 - HA LEU 122 lone 0 100 40 1 2.0-8.9
HB3 ARG 103 - HA LEU 122 far 0 87 0 - 6.3-7.3
HG LEU 118 - HA LEU 122 far 0 100 0 - 8.1-8.8
Violated in 0 structures by 0.00 A.
Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.85 A):
1 out of 4 assignments used, quality = 0.75:
QD2 LEU 122 + HA LEU 122 OK 75 100 75 100 2.3-3.6 934=86, 2.1/563=38...(20)
QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.9-4.0
QD1 ILE 100 - HA LEU 122 far 0 97 0 - 5.0-7.0
QQG VAL 104 - HA LEU 122 far 0 100 0 - 7.2-8.2
Violated in 3 structures by 0.11 A.
Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.85 A):
1 out of 4 assignments used, quality = 0.75:
QD2 LEU 122 + HA LEU 122 OK 75 100 75 100 2.3-3.6 934=86, 2.1/563=38...(20)
QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.9-4.0
QD1 ILE 100 - HA LEU 122 far 0 96 0 - 5.0-7.0
QQG VAL 104 - HA LEU 122 far 0 100 0 - 7.2-8.2
Violated in 3 structures by 0.11 A.
Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A):
1 out of 3 assignments used, quality = 1.00:
* HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-3.0 3.0=100
HA ARG 123 - HB2 LEU 122 poor 19 90 25 84 4.1-5.8 2.9/1884=42, ~1881=28...(9)
HA GLN 107 - HB2 LEU 122 far 0 89 0 - 8.3-11.0
Violated in 0 structures by 0.00 A.
Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100
Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A):
1 out of 5 assignments used, quality = 1.00:
* HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.6-2.7 3.0=100
HB3 ARG 103 - HB2 LEU 122 far 0 87 0 - 4.3-5.5
HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 4.5-8.6
HG LEU 118 - HB2 LEU 122 far 0 100 0 - 6.4-7.0
HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 9.5-11.5
Violated in 0 structures by 0.00 A.
Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A):
2 out of 4 assignments used, quality = 1.00:
* QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.2 3.2=94, 4013/1.8=59...(19)
QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.1 3.2=94, 2.1/4014=64...(14)
QD1 ILE 100 - HB2 LEU 122 far 0 97 0 - 3.8-6.7
QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 5.4-6.6
Violated in 0 structures by 0.00 A.
Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A):
2 out of 4 assignments used, quality = 1.00:
* QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.2 3.2=94, 4013/1.8=59...(19)
QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.1 3.2=94, 2.1/4014=64...(14)
QD1 ILE 100 - HB2 LEU 122 far 0 96 0 - 3.8-6.7
QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 5.4-6.6
Violated in 0 structures by 0.00 A.
Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ARG 124 + HA ARG 124 OK 100 100 - 100
Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.18 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100
HB3 ARG 103 - HA ARG 124 far 0 85 0 - 9.0-11.9
Violated in 0 structures by 0.00 A.
Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A):
1 out of 1 assignment used, quality = 1.00:
* QG ARG 124 + HA ARG 124 OK 100 100 100 100 2.1-3.3 3.4=97, 2.1/1247=42...(8)
Violated in 1 structures by 0.00 A.
Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A):
1 out of 3 assignments used, quality = 1.00:
QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.6-4.3 1247=100, 2.1/573=94...(7)
QD ARG 103 - HA ARG 124 far 0 76 0 - 8.5-11.7
HD3 PRO 97 - HA ARG 124 far 0 92 0 - 9.8-12.7
Violated in 0 structures by 0.00 A.
Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A):
1 out of 2 assignments used, quality = 1.00:
* HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100
HA ARG 124 - HB3 ARG 103 far 0 46 0 - 9.0-11.9
Violated in 0 structures by 0.00 A.
Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100
* HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100
Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A):
1 out of 2 assignments used, quality = 1.00:
* QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100
QG ARG 124 - HB3 ARG 103 far 0 46 0 - 5.2-11.9
Violated in 0 structures by 0.00 A.
Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A):
2 out of 6 assignments used, quality = 1.00:
QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.8 3.4=100
* QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.0-3.3 3.4=100
QD ARG 124 - HB3 ARG 103 far 0 46 0 - 4.7-12.9
QD ARG 103 - HB2 ARG 124 far 0 76 0 - 6.7-12.9
HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 8.4-8.5
HD3 PRO 97 - HB2 ARG 124 far 0 92 0 - 9.2-13.2
Violated in 0 structures by 0.00 A.
Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 126 + HA PRO 126 OK 100 100 - 100
Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100
QG GLU 125 - HA PRO 126 far 7 99 8 - 3.9-5.8
QG GLU 99 - HA PRO 126 far 0 68 0 - 5.6-13.6
HG2 PRO 97 - HA PRO 126 far 0 63 0 - 8.5-16.9
Violated in 0 structures by 0.00 A.
Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A):
1 out of 4 assignments used, quality = 1.00:
* HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100
QA GLY 128 - HA PRO 126 far 0 90 0 - 5.2-7.3
HA GLU 54 - HA PRO 426 far 0 98 0 - 7.0-16.6
HD2 PRO 97 - HA PRO 126 far 0 100 0 - 9.2-17.4
Violated in 0 structures by 0.00 A.
Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.57 A):
1 out of 2 assignments used, quality = 1.00:
* HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100
HA PHE 47 - HB VAL 388 far 0 90 0 - 6.8-9.6
Violated in 0 structures by 0.00 A.
Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A):
1 out of 5 assignments used, quality = 1.00:
* QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100
HB2 PRO 112 - HB VAL 88 far 0 49 0 - 3.8-5.3
HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.6
HG LEU 68 - HB VAL 388 far 0 54 0 - 7.6-11.3
QB GLU 99 - HB2 PRO 126 far 0 78 0 - 7.9-17.0
Violated in 0 structures by 0.00 A.
Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 4.00 A increased from 3.76 A):
3 out of 8 assignments used, quality = 1.00:
* HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.9-4.0 3.0=100
HD3 PRO 112 + HB VAL 88 OK 71 80 90 99 3.4-6.2 ~3777=45, ~3149=42...(11)
HA ARG 66 + HB VAL 388 OK 68 68 100 100 2.6-4.1 2429/2.1=66, 2430/2.1=54...(19)
QA GLY 128 - HB2 PRO 126 far 5 90 5 - 4.3-7.7
HA GLU 113 - HB VAL 88 far 0 64 0 - 7.6-9.3
HA ARG 48 - HB VAL 388 far 0 86 0 - 7.8-10.3
HA GLU 81 - HB VAL 88 far 0 88 0 - 8.0-9.1
HA GLU 54 - HB2 PRO 426 far 0 98 0 - 9.0-18.7
Violated in 0 structures by 0.00 A.
Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QA GLY 127 + QA GLY 127 OK 100 100 - 100
Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100
Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A):
1 out of 7 assignments used, quality = 1.00:
HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100
HG2 PRO 58 - QG1 VAL 419 far 2 98 3 - 2.0-4.3
QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.0-5.5
HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.5-6.0
QG GLU 54 - QG1 VAL 419 far 0 99 0 - 5.7-6.5
HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 8.7-9.1
HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 9.0-9.5
Violated in 0 structures by 0.00 A.
Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100
Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100
Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100
Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG LEU 118 + HG LEU 118 OK 100 100 - 100
Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QQG VAL 104 + QQG VAL 104 OK 100 100 - 100
Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100
Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100
Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100
Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100
Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A):
1 out of 5 assignments used, quality = 1.00:
* HB ILE 100 + QG2 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100
HG2 ARG 123 - QG2 ILE 100 far 0 99 0 - 3.8-6.1
HG2 ARG 103 - QG2 ILE 100 far 0 87 0 - 4.5-5.1
HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 7.3-10.5
HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 9.7-10.3
Violated in 0 structures by 0.00 A.
Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A):
2 out of 4 assignments used, quality = 1.00:
* HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.4-2.9 3.0=100
HG2 ARG 123 + HG12 ILE 100 OK 25 99 33 78 2.8-5.6 ~4039=26, ~2729=25...(6)
HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.4-5.7
HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 6.4-10.2
Violated in 0 structures by 0.00 A.
Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A):
1 out of 4 assignments used, quality = 1.00:
* HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.5-2.9 3.0=100
HG2 ARG 123 - HG13 ILE 100 far 2 99 3 - 4.1-6.8
HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 4.4-4.8
HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 5.4-10.6
Violated in 0 structures by 0.00 A.
Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A):
2 out of 5 assignments used, quality = 1.00:
* HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.2 3.2=92, 3.0/2732=40...(20)
HG2 ARG 123 + QD1 ILE 100 OK 33 99 38 88 2.4-5.2 2.5/4039=44, 2.5/2729=39...(8)
HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 4.0-6.0
HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 4.9-8.9
HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 8.4-9.6
Violated in 0 structures by 0.00 A.
Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A):
1 out of 5 assignments used, quality = 1.00:
* QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.5-3.0 3.2=100
QD2 LEU 86 - HA VAL 88 far 0 89 0 - 6.0-7.9
QD1 LEU 93 - HA VAL 88 far 0 63 0 - 7.6-8.1
QD2 LEU 86 - HA VAL 388 far 0 89 0 - 7.8-11.6
Violated in 0 structures by 0.00 A.
Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100
QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100
Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100
Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100
Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.3 3.0=100
HB3 CYS 49 - HA HIS 51 far 0 98 0 - 8.0-8.4
Violated in 0 structures by 0.00 A.
Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100
QG GLN 105 + QG GLN 105 OK 43 43 - 100
Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-2.2 434=97, 4089/1.8=68...(22)
HA GLN 101 - QG GLN 105 poor 18 71 35 72 3.8-5.3 4.9/4095=30, 516/1215=29...(7)
Violated in 0 structures by 0.00 A.
Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QD ARG 103 + QD ARG 103 OK 100 100 - 100
QD ARG 46 + QD ARG 46 OK 93 93 - 100
Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100
HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100
* HG LEU 86 + HG LEU 86 OK 36 36 - 100
Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100
Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100
QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100
Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A):
1 out of 3 assignments used, quality = 1.00:
* HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 3.2-3.2 3.2=100
HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.6-6.8
HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 7.9-8.3
Violated in 0 structures by 0.00 A.
Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A):
1 out of 4 assignments used, quality = 0.98:
* HA VAL 77 + QG1 VAL 77 OK 98 100 100 98 2.1-2.5 3.2=82, 3.0/2763=36...(10)
HA SER 79 - QG1 VAL 77 far 0 83 0 - 6.5-7.7
HA PHE 47 - QG1 VAL 388 far 0 100 0 - 6.6-7.3
HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 7.5-9.2
Violated in 0 structures by 0.00 A.
Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A):
1 out of 1 assignment used, quality = 1.00:
* HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.0-2.9 3.2=96, 2.9/1121=48...(8)
Violated in 0 structures by 0.00 A.
Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A):
1 out of 2 assignments used, quality = 1.00:
HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.5-3.0 3.2=100
HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 6.7-9.1
Violated in 0 structures by 0.00 A.
Peak 681 from c13no.peaks (3.80, 0.87, 22.46 ppm; 3.06 A):
1 out of 8 assignments used, quality = 1.00:
* HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.4-2.5 2.6=100
HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 4.9-5.3
HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 6.4-6.7
HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 6.6-6.9
HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 7.4-7.8
HA GLU 113 - QQG VAL 104 far 0 100 0 - 7.4-7.6
HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 8.2-8.8
HA LEU 62 - QQG VAL 404 far 0 90 0 - 9.0-9.4
Violated in 0 structures by 0.00 A.
Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100
HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100
Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A):
2 out of 8 assignments used, quality = 1.00:
* HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-2.3 3.0=100
HA PRO 112 + HB3 PHE 92 OK 80 95 98 87 4.1-4.7 108/2.7=37, 385/1.8=36...(6)
HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.6-5.9
HA GLN 91 - HB3 PHE 92 far 0 76 0 - 6.1-6.1
HA GLN 91 - HB3 PHE 347 far 0 43 0 - 7.7-8.3
HA GLN 71 - HB3 PHE 47 far 0 57 0 - 7.8-8.8
HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 9.1-10.4
HA PHE 92 - HB3 PHE 347 far 0 67 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 MET 83 + HG2 MET 83 OK 100 100 - 100
Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 MET 83 + HG3 MET 83 OK 100 100 - 100
Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A):
1 out of 2 assignments used, quality = 1.00:
* HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.6-3.1 3.9=100
HA MET 83 - HG3 MET 383 far 0 100 0 - 5.1-6.9
Violated in 0 structures by 0.00 A.
Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A):
1 out of 2 assignments used, quality = 1.00:
HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.7 3.9=100
HA MET 83 - HG2 MET 383 far 0 100 0 - 5.5-8.2
Violated in 0 structures by 0.00 A.
Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A):
1 out of 2 assignments used, quality = 1.00:
* HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.5-2.7 3.0=100
HA MET 83 - HB3 MET 383 far 0 100 0 - 4.6-5.8
Violated in 0 structures by 0.00 A.
Peak 698 from c13no.peaks (1.66, 1.66, 33.87 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HB3 MET 83 + HB3 MET 83 OK 100 100 - 100
Peak 700 from c13no.peaks (1.66, 3.66, 60.59 ppm; 3.55 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.5-2.7 3.0=100
HB3 MET 83 - HA MET 383 far 0 100 0 - 4.6-5.8
HB3 LEU 87 - HA MET 83 far 0 60 0 - 5.1-8.2
HB3 LEU 87 - HA MET 383 far 0 60 0 - 7.2-9.2
Violated in 0 structures by 0.00 A.
Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
QG2 THR 56 + QG2 THR 56 OK 100 100 - 100
Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 3.20 A increased from 2.85 A):
1 out of 3 assignments used, quality = 1.00:
* HA THR 56 + QG2 THR 56 OK 100 100 100 100 3.2-3.2 3.2=100
HA GLU 53 - QG2 THR 56 far 0 83 0 - 4.7-4.8
HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.9-5.0
Violated in 0 structures by 0.00 A.
Peak 719 from c13no.peaks (1.17, 1.17, 27.95 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100
Peak 720 from c13no.peaks (1.62, 1.62, 27.95 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100
Peak 721 from c13no.peaks (1.50, 1.50, 33.50 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100
Peak 722 from c13no.peaks (1.74, 1.74, 30.87 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD LYS 80 + QD LYS 80 OK 100 100 - 100
Peak 725 from c13no.peaks (2.98, 2.98, 42.52 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100
Peak 726 from c13no.peaks (3.08, 3.08, 42.52 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100
Peak 727 from c13no.peaks (3.79, 3.08, 42.52 ppm; 4.73 A):
1 out of 3 assignments used, quality = 1.00:
HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-3.8 285=100, 284/2.5=89...(18)
HA LYS 80 - HE2 LYS 380 far 3 100 3 - 5.3-9.4
HA LEU 84 - HE2 LYS 80 far 0 65 0 - 8.8-10.6
Violated in 0 structures by 0.00 A.
Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.86 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 3.0-3.0 3.0=100
HG3 ARG 78 - HA LYS 80 far 0 85 0 - 8.2-8.8
HB3 LYS 80 - HA LYS 380 far 0 100 0 - 8.6-10.5
HG3 ARG 78 - HA LYS 380 far 0 85 0 - 8.8-10.9
Violated in 0 structures by 0.00 A.
Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A):
1 out of 4 assignments used, quality = 1.00:
HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-3.4 4.2=72, 1.8/283=68...(10)
HG3 LYS 80 - HA LYS 380 far 0 100 0 - 6.4-9.6
Violated in 0 structures by 0.00 A.
Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A):
1 out of 2 assignments used, quality = 1.00:
* HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-4.1 2.5/284=91, 1.8/285=82...(15)
HE3 LYS 80 - HA LYS 380 far 13 100 13 - 5.0-8.5
Violated in 0 structures by 0.00 A.
Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A):
1 out of 3 assignments used, quality = 1.00:
* HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-3.4 4.2=100
HA LYS 80 - HG3 LYS 380 far 0 100 0 - 6.4-9.6
HA LEU 84 - HG3 LYS 80 far 0 65 0 - 8.5-10.6
Violated in 0 structures by 0.00 A.
Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.47 A):
1 out of 3 assignments used, quality = 1.00:
* HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 3.1-3.8 4.2=100
HA LYS 80 - HG2 LYS 380 far 0 100 0 - 7.6-9.9
HA LEU 84 - HG2 LYS 80 far 0 65 0 - 8.7-10.7
Violated in 0 structures by 0.00 A.
Peak 739 from c13no.peaks (3.79, 1.50, 33.50 ppm; 4.21 A):
1 out of 3 assignments used, quality = 1.00:
* HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.0-3.0 3.0=100
HA LEU 84 - HB3 LYS 80 far 0 65 0 - 8.5-9.1
HA LYS 80 - HB3 LYS 380 far 0 100 0 - 8.6-10.5
Violated in 0 structures by 0.00 A.
Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A):
1 out of 4 assignments used, quality = 1.00:
* HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-2.6 3.0=100
HA LYS 80 - HB2 LYS 380 far 0 100 0 - 7.3-9.3
HA LEU 84 - HB2 LYS 80 far 0 65 0 - 7.4-8.4
HA ARG 66 - HB2 LYS 380 far 0 97 0 - 9.8-12.2
Violated in 0 structures by 0.00 A.
Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A):
1 out of 4 assignments used, quality = 1.00:
* HA LYS 80 + QD LYS 80 OK 100 100 100 100 1.8-3.5 284=100, 3.0/289=82...(18)
HA LYS 80 - QD LYS 380 far 3 100 3 - 4.9-7.9
HA LEU 84 - QD LYS 80 far 0 65 0 - 8.4-9.6
HA LEU 84 - QD LYS 380 far 0 65 0 - 9.8-12.0
Violated in 0 structures by 0.00 A.
Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A):
1 out of 4 assignments used, quality = 1.00:
* HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.2-4.1 731=100, 284/2.5=97...(15)
HA LYS 80 - HE3 LYS 380 lone 0 100 25 1 5.0-8.5
HA LEU 84 - HE3 LYS 80 far 0 65 0 - 8.4-11.4
HA LEU 84 - HE3 LYS 380 far 0 65 0 - 10.0-13.4
Violated in 0 structures by 0.00 A.
Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HA LEU 45 + HA LEU 45 OK 100 100 - 100
HA LEU 62 + HA LEU 62 OK 66 66 - 100
Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A):
2 out of 3 assignments used, quality = 1.00:
* HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.7 3.0=100
HG LEU 62 + HA LEU 62 OK 82 82 100 100 3.2-3.6 3.7=75, 2.1/779=61...(18)
QB ALA 115 - HA LEU 362 far 0 71 0 - 7.3-7.8
Violated in 0 structures by 0.00 A.
Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A):
3 out of 8 assignments used, quality = 1.00:
* HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-3.0 3.0=100
HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 3.0-3.0 3.0=100
QB ARG 48 + HA LEU 45 OK 39 65 100 60 2.9-3.5 3.4/1958=33, 3.8/759=28
HB2 ARG 108 - HA LEU 45 far 0 99 0 - 7.7-10.4
QB LEU 84 - HA LEU 362 far 0 83 0 - 8.1-8.7
HG LEU 89 - HA LEU 45 far 0 73 0 - 8.6-9.6
HG3 PRO 109 - HA LEU 45 far 0 99 0 - 9.3-11.1
HG LEU 89 - HA LEU 362 far 0 54 0 - 9.4-10.1
Violated in 0 structures by 0.00 A.
Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.87 A increased from 3.64 A):
2 out of 5 assignments used, quality = 1.00:
* HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-3.7 758=92, 2.1/764=72...(19)
QG ARG 48 + HA LEU 45 OK 49 100 73 67 3.5-5.5 747/1958=40, 4.6/759=32...(4)
QG ARG 66 - HA LEU 62 far 4 54 8 - 4.3-4.8
QB ALA 43 - HA LEU 45 far 0 99 0 - 6.4-6.5
QB ALA 95 - HA LEU 362 far 0 82 0 - 6.5-6.9
Violated in 0 structures by 0.00 A.
Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.25 A increased from 3.78 A):
1 out of 5 assignments used, quality = 1.00:
* QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 3.5-4.1 4.0=100
QD1 LEU 89 - HA LEU 45 far 0 100 0 - 6.4-7.2
QD2 LEU 93 - HA LEU 362 far 0 58 0 - 7.5-9.2
QD1 LEU 89 - HA LEU 362 far 0 82 0 - 8.5-9.4
QD2 LEU 93 - HA LEU 45 far 0 78 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A):
2 out of 7 assignments used, quality = 1.00:
QD2 LEU 45 + HA LEU 45 OK 99 100 100 99 1.8-3.2 764=77, 2.1/758=43...(17)
QD1 LEU 65 + HA LEU 62 OK 46 54 100 86 1.9-2.5 2368=26, 2361/779=23...(15)
QD2 LEU 89 - HA LEU 362 far 0 79 0 - 6.5-7.6
QD1 LEU 87 - HA LEU 362 far 0 78 0 - 7.2-7.7
QD2 LEU 89 - HA LEU 45 far 0 99 0 - 8.5-9.2
QD1 LEU 87 - HA LEU 345 far 0 97 0 - 9.0-10.3
QD1 LEU 65 - HA LEU 45 far 0 73 0 - 9.8-10.9
Violated in 0 structures by 0.00 A.
Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A):
2 out of 3 assignments used, quality = 1.00:
* HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.6-3.0 3.0=100
HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 3.0-3.0 3.0=100
HA LEU 93 - HB2 LEU 362 far 0 96 0 - 9.8-10.5
Violated in 0 structures by 0.00 A.
Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.7 3.0=100
Violated in 0 structures by 0.00 A.
Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HG LEU 45 + HG LEU 45 OK 100 100 - 100
QG ARG 74 + QG ARG 74 OK 29 29 - 100
Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A):
1 out of 3 assignments used, quality = 1.00:
* HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.5-3.7 4.3=81, 764/2.1=74...(19)
HA LEU 84 - QG ARG 374 far 0 60 0 - 8.4-9.0
HA LYS 80 - QG ARG 374 far 0 32 0 - 8.6-9.3
Violated in 0 structures by 0.00 A.
Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100
QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100
Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 4.18 A increased from 3.72 A):
1 out of 8 assignments used, quality = 1.00:
* HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 3.5-4.1 4.0=100
HA LEU 93 - QD1 LEU 89 far 0 56 0 - 5.0-6.6
HA LEU 45 - QD1 LEU 89 far 0 61 0 - 6.4-7.2
HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.7-8.8
HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 6.8-8.8
HA LEU 62 - QD1 LEU 389 far 0 47 0 - 8.5-9.4
HA LEU 84 - QD1 LEU 89 far 0 61 0 - 8.7-9.4
HA3 GLY 94 - QD1 LEU 389 far 0 36 0 - 9.7-12.8
Violated in 0 structures by 0.00 A.
Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100
QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100
Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 3.26 A increased from 2.90 A):
1 out of 7 assignments used, quality = 1.00:
* HA LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.8-3.2 750=68, 758/2.1=47...(17)
HA LEU 93 - QD2 LEU 89 poor 16 94 43 39 3.6-4.5 3.0/1953=16, ~1175=12...(6)
HA LEU 62 - QD2 LEU 389 far 0 83 0 - 6.5-7.6
HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 6.7-7.6
HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 6.7-7.7
HA LEU 45 - QD2 LEU 89 far 0 98 0 - 8.5-9.2
HA LEU 84 - QD2 LEU 89 far 0 98 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100
Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A):
2 out of 5 assignments used, quality = 1.00:
* HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.4-2.6 3.0=100
HA GLU 113 + HB3 LEU 362 OK 46 89 55 94 4.4-4.8 3837/3.1=51, 3836/3.1=47...(9)
HA ARG 66 - HB3 LEU 62 far 0 85 0 - 5.7-6.4
HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 6.3-7.0
HA LEU 93 - HB3 LEU 362 far 0 60 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.3-3.1 3.2=100
Violated in 0 structures by 0.00 A.
Peak 771 from c13no.peaks (1.39, 1.39, 26.98 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG LEU 62 + HG LEU 62 OK 100 100 - 100
Peak 772 from c13no.peaks (0.48, 0.48, 25.37 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100
Peak 773 from c13no.peaks (0.29, 0.29, 24.07 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100
Peak 777 from c13no.peaks (3.78, 1.39, 26.98 ppm; 4.44 A):
2 out of 5 assignments used, quality = 1.00:
* HA LEU 62 + HG LEU 62 OK 100 100 100 100 3.2-3.6 3.7=100
HA GLU 113 + HG LEU 362 OK 88 89 100 100 2.7-4.4 3837/2.1=74, 8156/2.1=69...(11)
HD3 PRO 112 - HG LEU 362 far 0 71 0 - 5.7-7.8
HA ARG 66 - HG LEU 62 far 0 85 0 - 7.1-8.6
HA LEU 93 - HG LEU 362 far 0 60 0 - 8.1-8.5
Violated in 0 structures by 0.00 A.
Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.62 A):
2 out of 9 assignments used, quality = 1.00:
* HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 3.1-3.8 779/2.1=79, 4.0=74...(20)
HA GLU 113 + QD1 LEU 362 OK 88 89 100 100 1.9-3.2 3837=67, 3842/8301=48...(17)
HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 5.0-6.5
HA LEU 93 - QD1 LEU 362 far 0 60 0 - 6.1-7.3
HA ARG 66 - QD1 LEU 62 far 0 85 0 - 6.8-7.8
HA VAL 104 - QD1 LEU 362 far 0 90 0 - 9.3-10.1
HA2 GLY 94 - QD1 LEU 362 far 0 73 0 - 9.5-10.9
HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 9.6-10.7
HA LEU 84 - QD1 LEU 362 far 0 87 0 - 9.8-11.4
Violated in 0 structures by 0.00 A.
Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A):
1 out of 9 assignments used, quality = 1.00:
* HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.8-2.1 147=73, 3.0/888=41...(27)
HA GLU 113 - QD2 LEU 362 far 0 89 0 - 3.8-4.3
HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 4.6-4.8
HA ARG 66 - QD2 LEU 62 far 0 85 0 - 4.7-5.9
HA LEU 93 - QD2 LEU 362 far 0 60 0 - 5.5-5.8
HA3 GLY 94 - QD2 LEU 362 far 0 99 0 - 8.3-8.5
HA2 GLY 94 - QD2 LEU 362 far 0 73 0 - 8.6-8.8
HA LEU 84 - QD2 LEU 362 far 0 87 0 - 8.6-9.3
HA VAL 104 - QD2 LEU 362 far 0 90 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.55 A):
1 out of 6 assignments used, quality = 1.00:
* HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 3.1-3.2 3.2=100
HG LEU 89 - QD2 LEU 362 far 0 81 0 - 5.9-6.5
QB LEU 84 - QD2 LEU 362 far 0 100 0 - 7.1-7.8
HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 7.3-7.6
HB2 LEU 86 - QD2 LEU 362 far 0 96 0 - 8.7-9.6
HG3 ARG 123 - QD2 LEU 362 far 0 100 0 - 10.0-12.0
Violated in 0 structures by 0.00 A.
Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG LEU 65 + HG LEU 65 OK 100 100 - 100
Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.61 A):
1 out of 3 assignments used, quality = 1.00:
HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.4-3.5 4.3=100
HA LEU 89 - HG LEU 365 far 2 87 3 - 5.2-8.4
HA ALA 116 - HG LEU 365 far 0 99 0 - 8.6-11.0
Violated in 0 structures by 0.00 A.
Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100
Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100
Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 3.84 A):
1 out of 4 assignments used, quality = 1.00:
* HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.4-4.0 167=90, 793/2.1=80...(17)
HA LEU 89 - QD1 LEU 365 far 13 87 15 - 4.0-5.8
HA ALA 116 - QD1 LEU 365 far 0 99 0 - 6.8-7.3
HA ALA 115 - QD1 LEU 365 far 0 85 0 - 8.8-9.6
Violated in 3 structures by 0.02 A.
Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A):
1 out of 3 assignments used, quality = 1.00:
* HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.8-2.9 168=87, 792/2.1=56...(15)
HA LEU 89 - QD2 LEU 365 far 0 87 0 - 5.4-6.1
HA ALA 116 - QD2 LEU 365 far 0 99 0 - 8.8-9.5
Violated in 0 structures by 0.00 A.
Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100
Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A):
2 out of 4 assignments used, quality = 1.00:
HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.5-3.0 3.0=100
HA ALA 43 + HB3 LEU 68 OK 30 83 43 86 4.1-6.5 1582/3.2=54, ~2504=44...(4)
HA ALA 42 - HB3 LEU 68 far 0 99 0 - 8.4-10.9
HA GLU 85 - HB3 LEU 368 far 0 99 0 - 8.5-10.6
Violated in 0 structures by 0.00 A.
Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HG LEU 68 + HG LEU 68 OK 100 100 - 100
* QG PRO 38 + QG PRO 38 OK 98 98 - 100
Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A):
1 out of 8 assignments used, quality = 1.00:
* HA LEU 68 + HG LEU 68 OK 100 100 100 100 3.0-3.5 194=100, 809/2.1=88...(12)
HA2 GLY 39 - QG PRO 38 far 0 99 0 - 4.7-4.8
HA ALA 43 - HG LEU 68 far 0 83 0 - 4.8-7.0
HA ALA 43 - QG PRO 38 far 0 81 0 - 5.3-5.7
HA ALA 42 - QG PRO 38 far 0 97 0 - 6.2-6.5
HA LEU 68 - QG PRO 38 far 0 99 0 - 7.1-8.3
HA ALA 42 - HG LEU 68 far 0 99 0 - 8.8-11.4
HA GLU 85 - HG LEU 368 far 0 99 0 - 9.8-12.3
Violated in 0 structures by 0.00 A.
Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100
Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A):
1 out of 4 assignments used, quality = 1.00:
HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 3.4-3.8 195=100, 809/2.1=94...(11)
HA ALA 43 - QD1 LEU 68 far 0 83 0 - 5.0-6.4
HA ALA 42 - QD1 LEU 68 far 0 99 0 - 8.1-9.8
HA GLU 85 - QD1 LEU 368 far 0 99 0 - 8.6-9.9
Violated in 0 structures by 0.00 A.
Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100
Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A):
1 out of 5 assignments used, quality = 0.98:
HA LEU 68 + QD2 LEU 68 OK 98 100 100 98 1.7-1.9 196=73, 194/2.1=41...(14)
HA ALA 43 - QD2 LEU 68 far 0 83 0 - 3.8-4.2
HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.6-8.2
HA GLU 85 - QD2 LEU 368 far 0 99 0 - 9.5-10.3
HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG LEU 84 + HG LEU 84 OK 100 100 - 100
Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 3.94 A increased from 3.51 A):
1 out of 4 assignments used, quality = 1.00:
HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.9-3.8 2.5/321=93, 816/2.1=91...(9)
HA LYS 80 - HG LEU 84 far 3 65 5 - 4.4-6.3
HA LEU 84 - HG LEU 384 far 0 100 0 - 8.8-10.0
HA LYS 80 - HG LEU 384 far 0 65 0 - 9.4-10.8
Violated in 0 structures by 0.00 A.
Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100
Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A):
1 out of 4 assignments used, quality = 0.95:
HA LEU 84 + QD1 LEU 84 OK 95 100 100 95 2.0-2.5 3.8=45, 2.9/1080=41...(12)
! HA LYS 80 - QD1 LEU 84 poor 13 65 20 - 3.2-3.9
HA LEU 84 - QD1 LEU 384 far 0 100 0 - 5.8-6.7
HA LYS 80 - QD1 LEU 384 far 0 65 0 - 6.4-7.2
Violated in 0 structures by 0.00 A.
Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100
Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.4-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
* HG LEU 86 + HG LEU 86 OK 100 100 - 100
HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100
HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100
Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100
Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 3.99 A):
1 out of 4 assignments used, quality = 1.00:
* HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.6-4.0 4.0=98, 827/2.1=93...(14)
HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 7.6-8.8
HA GLU 76 - QD1 LEU 86 far 0 100 0 - 8.4-9.4
HA GLU 67 - QD1 LEU 86 far 0 78 0 - 9.7-10.4
Violated in 1 structures by 0.01 A.
Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100
QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100
Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 2.88 A):
1 out of 7 assignments used, quality = 0.96:
HA LEU 86 + QD2 LEU 86 OK 96 100 98 98 1.9-2.4 339=80, 825/2.1=35...(13)
HA ARG 103 - QD2 LEU 122 far 0 75 0 - 4.0-5.2
HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.6-5.7
HA PRO 98 - QD2 LEU 122 far 0 40 0 - 7.7-10.1
HA3 GLY 39 - QD2 LEU 86 far 0 81 0 - 7.7-9.0
HA LEU 86 - QD2 LEU 386 far 0 100 0 - 9.2-13.2
HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 9.2-11.7
Violated in 1 structures by 0.03 A.
Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.49 A):
1 out of 4 assignments used, quality = 1.00:
* QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100
QD1 LEU 86 - HG LEU 386 far 0 100 0 - 9.3-11.6
Violated in 0 structures by 0.00 A.
Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A):
2 out of 7 assignments used, quality = 1.00:
* HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.5-3.4 827/2.1=84, 337=73...(15)
HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 3.6-3.7 3544/1.8=75, 443/3.0=66...(13)
HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 5.7-7.4
HA LEU 118 - HG2 ARG 103 far 0 65 0 - 5.9-8.6
HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.1-8.3
HA PRO 98 - HG2 ARG 103 far 0 32 0 - 8.9-9.2
HA3 GLY 39 - HG LEU 86 far 0 81 0 - 9.2-12.3
Violated in 0 structures by 0.00 A.
Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100
Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A):
2 out of 2 assignments used, quality = 1.00:
* HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.8 3.0=100
HA LEU 87 + HB3 LEU 387 OK 64 100 65 98 4.0-5.6 847/3.2=77, 350/1.8=33...(13)
Violated in 0 structures by 0.00 A.
Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A):
1 out of 10 assignments used, quality = 1.00:
* QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.1-3.2 3.2=100
QD1 LEU 87 - HB3 LEU 387 far 10 100 10 - 3.8-5.3
QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 4.3-6.7
QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 5.6-7.8
QD1 LEU 65 - HB3 LEU 387 far 0 93 0 - 6.7-9.6
QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.7-8.5
QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 9.2-12.1
QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 9.4-11.2
Violated in 0 structures by 0.00 A.
Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A):
2 out of 8 assignments used, quality = 1.00:
* HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.8 3.0=100
HB3 LEU 87 + HA LEU 387 OK 45 100 48 96 4.0-5.6 3.2/847=69, 835=31...(13)
QB GLN 91 - HA LEU 87 far 0 100 0 - 5.3-6.1
HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.2-8.5
QB GLN 91 - HA LEU 387 far 0 100 0 - 7.2-8.1
HB3 MET 83 - HA LEU 387 far 0 68 0 - 8.4-9.4
Violated in 0 structures by 0.00 A.
Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG LEU 87 + HG LEU 87 OK 100 100 - 100
Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A):
2 out of 2 assignments used, quality = 1.00:
* HA LEU 87 + HG LEU 87 OK 100 100 100 100 3.2-3.7 4.2=100
HA LEU 87 + HG LEU 387 OK 50 100 50 100 4.6-6.4 847/2.1=97, 3.0/352=34...(11)
Violated in 0 structures by 0.00 A.
Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100
Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A):
1 out of 3 assignments used, quality = 1.00:
HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.5-3.7 3.9=100
HA LEU 87 - QD1 LEU 387 far 15 100 15 - 4.6-5.5
HA GLU 41 - QD1 LEU 387 far 0 60 0 - 9.4-10.3
Violated in 0 structures by 0.00 A.
Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100
Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.36 A increased from 3.16 A):
1 out of 3 assignments used, quality = 0.95:
HA LEU 87 + QD2 LEU 387 OK 95 100 100 95 2.6-3.4 120/204=39, 349=30...(14)
! HA LEU 87 - QD2 LEU 87 far 15 100 15 - 3.9-4.1
HA GLU 41 - QD2 LEU 387 far 0 60 0 - 8.4-9.5
Violated in 1 structures by 0.00 A.
Peak 850 from c13no.peaks (1.33, 1.33, 42.58 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 LEU 89 + HB3 LEU 89 OK 100 100 - 100
Peak 852 from c13no.peaks (3.94, 1.33, 42.58 ppm; 4.19 A):
1 out of 7 assignments used, quality = 1.00:
* HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-2.4 3.0=100
HA ALA 115 - HB3 LEU 89 far 0 100 0 - 7.5-8.3
HA ALA 116 - HB3 LEU 89 far 0 97 0 - 9.0-9.5
HA GLN 82 - HB3 LEU 89 far 0 89 0 - 9.1-9.9
HA LEU 65 - HB3 LEU 389 far 0 87 0 - 9.8-11.4
Violated in 0 structures by 0.00 A.
Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A):
1 out of 7 assignments used, quality = 1.00:
* QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-3.1 3.2=100
HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.5-3.0 2.1/1781=56
QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 4.8-6.6
HG LEU 73 - HB3 LEU 89 far 0 73 0 - 9.2-10.2
QD1 LEU 45 - HB3 LEU 89 far 0 100 0 - 9.9-12.0
Violated in 0 structures by 0.00 A.
Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100
* QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100
Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 2.93 A):
1 out of 12 assignments used, quality = 0.98:
* HA LEU 89 + QD2 LEU 89 OK 98 100 100 98 1.9-2.3 365=71, 3.0/3184=45...(11)
HA ALA 115 - QD2 LEU 89 far 0 100 0 - 4.4-4.8
HA ALA 116 - QD2 LEU 89 far 0 97 0 - 6.1-6.4
QA GLY 106 - QD2 LEU 45 far 0 87 0 - 6.4-9.9
HA GLN 59 - QD2 LEU 389 far 0 83 0 - 8.2-8.6
QA GLY 106 - QD2 LEU 89 far 0 90 0 - 8.4-9.1
HA LEU 65 - QD2 LEU 389 far 0 87 0 - 8.7-10.1
HA LEU 65 - QD2 LEU 45 far 0 83 0 - 9.1-10.8
HA LEU 89 - QD2 LEU 45 far 0 98 0 - 9.3-13.7
QD PRO 38 - QD2 LEU 45 far 0 96 0 - 9.4-11.3
HA ALA 115 - QD2 LEU 45 far 0 98 0 - 9.6-14.6
HA GLN 82 - QD2 LEU 89 far 0 89 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100
* QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100
Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 4.09 A increased from 3.63 A):
1 out of 9 assignments used, quality = 1.00:
* HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.5-4.0 4.1=98, 856/2.1=94...(8)
HA ALA 115 - QD1 LEU 89 far 0 100 0 - 5.7-6.8
QA GLY 106 - QD1 LEU 45 far 0 50 0 - 6.8-9.8
QD PRO 38 - QD1 LEU 45 far 0 58 0 - 8.1-9.7
HA ALA 116 - QD1 LEU 89 far 0 97 0 - 8.2-8.9
QA GLY 106 - QD1 LEU 89 far 0 90 0 - 8.6-9.4
HA LEU 65 - QD1 LEU 45 far 0 47 0 - 8.8-11.8
HA GLN 82 - QD1 LEU 89 far 0 89 0 - 9.0-10.7
HA LEU 65 - QD1 LEU 389 far 0 87 0 - 9.6-11.8
Violated in 0 structures by 0.00 A.
Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HG LEU 89 + HG LEU 89 OK 100 100 - 100
Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.64 A):
1 out of 3 assignments used, quality = 1.00:
* HA LEU 89 + HG LEU 89 OK 100 100 100 100 3.2-3.7 4.3=100
HA ALA 115 - HG LEU 89 far 0 100 0 - 6.7-8.0
HA ALA 116 - HG LEU 89 far 0 97 0 - 9.2-9.9
Violated in 0 structures by 0.00 A.
Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A):
1 out of 9 assignments used, quality = 1.00:
* HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-2.4 3.0=100
HB3 LEU 86 - HA GLN 82 far 0 81 0 - 4.7-6.6
HB3 LEU 65 - HA LEU 389 far 0 90 0 - 5.5-8.1
HB3 LEU 62 - HA LEU 389 far 0 85 0 - 6.3-7.1
HB3 LEU 86 - HA LEU 89 far 0 100 0 - 7.8-8.6
HB3 LEU 89 - HA GLN 82 far 0 83 0 - 9.1-9.9
HB3 LEU 62 - HA GLN 382 far 0 64 0 - 9.8-10.5
Violated in 0 structures by 0.00 A.
Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100
Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.67 A):
2 out of 2 assignments used, quality = 1.00:
* HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.6-2.9 3.0=100
HA2 GLY 94 + HB3 LEU 93 OK 94 100 100 94 3.8-4.0 2.9/1178=50, ~1176=35...(12)
Violated in 0 structures by 0.00 A.
Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HG LEU 93 + HG LEU 93 OK 100 100 - 100
* QG PRO 75 + QG PRO 75 OK 93 93 - 100
Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A):
1 out of 5 assignments used, quality = 1.00:
* HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.7-3.1 389=100, 881/2.1=85...(16)
HA2 GLY 94 - HG LEU 93 far 0 100 0 - 5.0-6.6
HA LEU 84 - QG PRO 375 far 0 92 0 - 5.2-5.6
HA LEU 84 - QG PRO 75 far 0 92 0 - 8.4-9.0
HA LEU 62 - HG LEU 393 far 0 60 0 - 8.8-11.3
Violated in 0 structures by 0.00 A.
Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.6-2.9 3.0=100
HG LEU 62 - HA LEU 393 far 0 73 0 - 8.1-8.5
HB3 LEU 65 - HA LEU 393 far 0 83 0 - 9.1-9.4
Violated in 0 structures by 0.00 A.
Peak 876 from c13no.peaks (0.93, 0.93, 26.01 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100
Peak 877 from c13no.peaks (3.75, 0.93, 26.01 ppm; 3.93 A):
1 out of 4 assignments used, quality = 1.00:
* HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.7-3.8 390=96, 881/2.1=86...(16)
HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 5.4-5.7
HA LEU 45 - QD1 LEU 93 far 0 97 0 - 7.3-7.9
HA LEU 62 - QD1 LEU 393 far 0 60 0 - 9.1-9.6
Violated in 0 structures by 0.00 A.
Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100
Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A):
1 out of 4 assignments used, quality = 1.00:
* HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.8-2.2 391=97, 389/2.1=50...(20)
HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 4.6-5.7
HA LEU 62 - QD2 LEU 393 far 0 60 0 - 7.5-9.2
HA LEU 45 - QD2 LEU 93 far 0 97 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.30 A increased from 3.62 A):
1 out of 2 assignments used, quality = 1.00:
* HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 4.1-4.1 4.1=100
HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.6-5.9
Violated in 0 structures by 0.00 A.
Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 3.44 A increased from 2.76 A):
1 out of 2 assignments used, quality = 0.99:
* HA LEU 118 + QD2 LEU 118 OK 99 100 100 99 3.0-3.4 4.1=59, 888/2.1=54...(12)
HA ARG 103 - QD2 LEU 118 far 0 97 0 - 7.8-8.1
Violated in 1 structures by 0.00 A.
Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A):
1 out of 2 assignments used, quality = 1.00:
* HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.6-3.6 887/2.1=81, 4.3=79...(9)
HA ARG 103 - HG LEU 118 far 0 97 0 - 8.8-9.1
Violated in 0 structures by 0.00 A.
Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A):
1 out of 2 assignments used, quality = 1.00:
HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 3.1-3.2 3.2=100
QB ALA 102 - QD2 LEU 118 far 0 83 0 - 9.1-9.3
Violated in 0 structures by 0.00 A.
Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100
Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A):
1 out of 3 assignments used, quality = 1.00:
* HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.4-2.6 3.0=100
HA ARG 123 - HB3 LEU 122 far 0 90 0 - 4.1-5.0
HA GLN 107 - HB3 LEU 122 far 0 89 0 - 9.3-11.2
Violated in 0 structures by 0.00 A.
Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HG LEU 122 + HG LEU 122 OK 100 100 - 100
Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A):
1 out of 3 assignments used, quality = 1.00:
* HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.6-3.7 563=100, 565/2.1=94...(19)
HA ARG 123 - HG LEU 122 poor 20 90 25 88 3.8-6.6 2.9/3989=48, ~3992=30...(8)
HA GLN 107 - HG LEU 122 far 0 89 0 - 8.2-9.7
Violated in 0 structures by 0.00 A.
Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100
Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100
* QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100
Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.79 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 7.3-9.4
Violated in 0 structures by 0.00 A.
Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A):
1 out of 3 assignments used, quality = 1.00:
* HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.4-2.7 3.0=100
HD2 PRO 58 - HB3 LEU 396 far 0 71 0 - 7.7-8.9
HA GLU 90 - HB3 LEU 96 far 0 60 0 - 9.7-10.7
Violated in 0 structures by 0.00 A.
Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100
Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A):
1 out of 1 assignment used, quality = 1.00:
QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.5-2.6 3.2=100
Violated in 0 structures by 0.00 A.
Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100
Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.29 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.0-3.1 3.2=100
Violated in 0 structures by 0.00 A.
Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A):
1 out of 3 assignments used, quality = 1.00:
* HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100
HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.8-10.0
QB ALA 61 - HB3 LEU 396 far 0 85 0 - 7.3-8.1
Violated in 0 structures by 0.00 A.
Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.7-3.1 3.2=100
Violated in 0 structures by 0.00 A.
Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.0-2.2 3.2=100
Violated in 0 structures by 0.00 A.
Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A):
1 out of 3 assignments used, quality = 1.00:
* HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 3.0-3.0 3.0=100
HA GLU 90 - HB2 LEU 96 far 0 60 0 - 8.0-9.1
HD2 PRO 58 - HB2 LEU 396 far 0 71 0 - 9.0-9.5
Violated in 0 structures by 0.00 A.
Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.8-4.0 4.1=100
Violated in 0 structures by 0.00 A.
Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A):
1 out of 1 assignment used, quality = 1.00:
QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.8-4.0 4.1=100
Violated in 0 structures by 0.00 A.
Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.17 A):
2 out of 5 assignments used, quality = 1.00:
* HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.4-2.7 3.0=100
QG2 ILE 100 + HA LEU 96 OK 82 83 100 99 3.8-4.1 3465/931=59, 1609/4.1=53...(12)
QD1 LEU 93 - HA LEU 96 far 0 92 0 - 7.9-8.4
QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.0-8.8
QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.7-10.3
Violated in 0 structures by 0.00 A.
Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A):
1 out of 3 assignments used, quality = 1.00:
* HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-3.1 4.3=100
QB ALA 61 - HA LEU 396 far 0 85 0 - 6.3-6.6
HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.5-11.5
Violated in 0 structures by 0.00 A.
Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 3.0-3.0 3.0=100
HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.1-11.1
Violated in 0 structures by 0.00 A.
Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA LEU 96 + HA LEU 96 OK 100 100 - 100
Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG LEU 96 + HG LEU 96 OK 100 100 - 100
Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.81 A):
1 out of 3 assignments used, quality = 1.00:
* HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.8-3.1 4.3=100
HD2 PRO 58 - HG LEU 396 far 0 71 0 - 6.5-8.0
HA GLU 90 - HG LEU 96 far 0 60 0 - 7.9-10.4
Violated in 0 structures by 0.00 A.
Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100
Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A):
1 out of 4 assignments used, quality = 1.00:
* HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.8-4.0 4.1=100
HD2 PRO 58 - QD1 LEU 396 far 0 71 0 - 6.2-6.9
HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.3-6.9
HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.3-8.6
Violated in 0 structures by 0.00 A.
Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100
Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A):
1 out of 4 assignments used, quality = 0.99:
* HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 1.8-2.7 3312=66, 3.0/1189=44...(17)
HD2 PRO 58 - QD2 LEU 396 far 0 71 0 - 4.5-5.4
HA GLU 90 - QD2 LEU 96 far 0 60 0 - 7.3-8.8
HA GLU 114 - QD2 LEU 96 far 0 81 0 - 9.0-9.7
Violated in 0 structures by 0.00 A.
Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.11 A increased from 3.46 A):
1 out of 4 assignments used, quality = 0.99:
* HA LEU 122 + QD1 LEU 122 OK 99 100 100 99 3.9-4.0 4.1=99
HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.8-5.7
HA GLN 107 - QD1 LEU 122 far 0 89 0 - 5.9-6.9
HA ARG 108 - QD1 LEU 122 far 0 100 0 - 8.1-9.3
Violated in 0 structures by 0.00 A.
Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.76 A):
1 out of 6 assignments used, quality = 0.75:
HA LEU 122 + QD2 LEU 122 OK 75 100 75 100 2.3-3.6 565=91, 563/2.1=35...(20)
HA ARG 123 - QD2 LEU 122 poor 12 90 25 55 2.5-5.9 2.9/3992=19, ~3989=12...(10)
HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 4.3-5.4
HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 5.8-7.3
HA GLN 107 - QD2 LEU 122 far 0 89 0 - 6.6-8.6
HA ARG 108 - QD2 LEU 122 far 0 100 0 - 9.6-11.2
Violated in 3 structures by 0.13 A.
Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
QA GLY 128 + QA GLY 128 OK 100 100 - 100
Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100
Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A):
1 out of 2 assignments used, quality = 1.00:
HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100
HA3 GLY 94 - HA2 GLY 394 far 0 100 0 - 9.3-12.2
Violated in 0 structures by 0.00 A.
Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A):
1 out of 3 assignments used, quality = 1.00:
* HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100
HA LEU 93 - HA3 GLY 94 far 0 100 0 - 5.3-5.4
HA2 GLY 94 - HA3 GLY 394 far 0 100 0 - 9.3-12.2
Violated in 0 structures by 0.00 A.
Peak 947 from c13no.peaks (4.42, 4.42, 45.43 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HA3 GLY 57 + HA3 GLY 57 OK 100 100 - 100
Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A):
1 out of 3 assignments used, quality = 1.00:
* HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100
HA GLU 53 - HA3 GLY 57 far 0 71 0 - 6.6-6.8
HA GLU 60 - HA3 GLY 57 far 0 92 0 - 7.6-7.7
Violated in 0 structures by 0.00 A.
Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A):
1 out of 1 assignment used, quality = 1.00:
* HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100
Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100
Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A):
1 out of 3 assignments used, quality = 1.00:
* HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100
HA ALA 42 - HA3 GLY 39 far 0 100 0 - 7.0-7.5
HA ALA 43 - HA3 GLY 39 far 0 92 0 - 8.3-8.7
Violated in 0 structures by 0.00 A.
Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A):
1 out of 1 assignment used, quality = 1.00:
* HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100
Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QA GLY 121 + QA GLY 121 OK 100 100 - 100
QA GLY 106 + QA GLY 106 OK 43 43 - 100
Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
* HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100
HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100
HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100
Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100
HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100
Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A):
1 out of 2 assignments used, quality = 1.00:
* HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 4.0-4.0 3.8=100
QB GLU 67 - HA PRO 40 far 0 97 0 - 9.7-11.7
Violated in 0 structures by 0.00 A.
Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100
Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100
HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100
Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A):
2 out of 4 assignments used, quality = 1.00:
HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100
* HA TYR 52 + HA PRO 58 OK 95 97 100 98 4.9-5.3 41/42=88, 2068/46=75
HA LEU 96 - HA PRO 358 far 0 71 0 - 6.9-7.1
HA ALA 63 - HA PRO 58 far 0 97 0 - 9.3-9.5
Violated in 0 structures by 0.00 A.
Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A):
1 out of 4 assignments used, quality = 1.00:
* HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100
HA GLU 54 - HA PRO 58 far 0 90 0 - 5.5-5.7
HA GLU 113 - HA PRO 358 far 0 89 0 - 7.2-7.7
HD2 PRO 97 - HA PRO 358 far 0 100 0 - 7.9-8.2
Violated in 0 structures by 0.00 A.
Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100
HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100
Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A):
2 out of 9 assignments used, quality = 1.00:
* HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100
HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 3.0-3.0 2.3=100
HA GLU 113 - HG3 PRO 358 far 0 89 0 - 5.9-6.5
HA GLU 54 - HG3 PRO 58 far 0 90 0 - 7.0-7.1
HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.2-7.3
QA GLY 128 - HG2 PRO 98 far 0 45 0 - 7.4-22.1
QA GLY 128 - HG3 PRO 358 far 0 76 0 - 8.0-20.8
HD2 PRO 126 - HG2 PRO 98 far 0 66 0 - 9.0-20.5
HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 9.7-9.9
Violated in 0 structures by 0.00 A.
Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A):
1 out of 5 assignments used, quality = 1.00:
* HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.0-3.0 2.3=100
HA GLU 114 - HG3 PRO 358 far 0 100 0 - 8.1-8.5
HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.6-8.7
HA TYR 52 - HG3 PRO 58 far 0 97 0 - 8.7-9.1
HA LEU 96 - HG3 PRO 358 far 0 71 0 - 9.5-9.8
Violated in 0 structures by 0.00 A.
Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.30 A):
1 out of 2 assignments used, quality = 1.00:
* HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100
HA GLU 125 - HG2 PRO 98 far 0 48 0 - 9.0-19.1
Violated in 0 structures by 0.00 A.
Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100
Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100
Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100
HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100
Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100
HB VAL 119 - HD2 PRO 358 far 12 98 13 - 3.9-5.1
QG GLU 54 - HD2 PRO 58 far 0 100 0 - 5.0-5.3
HG2 PRO 97 - HD2 PRO 358 far 0 76 0 - 9.1-9.5
Violated in 0 structures by 0.00 A.
Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.0 2.3=100
Violated in 0 structures by 0.00 A.
Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100
* HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100
Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A):
1 out of 5 assignments used, quality = 1.00:
HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100
HB3 SER 79 - HA PRO 75 far 0 100 0 - 7.2-7.5
HA GLN 71 - HA PRO 75 far 0 81 0 - 9.0-9.4
HD2 PRO 75 - HA PRO 375 far 0 100 0 - 9.6-10.7
HB3 SER 79 - HA PRO 375 far 0 100 0 - 9.7-10.5
Violated in 0 structures by 0.00 A.
Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A):
1 out of 4 assignments used, quality = 1.00:
* HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100
QD ARG 74 - HA PRO 75 far 0 89 0 - 6.6-7.2
HD3 ARG 70 - HA PRO 75 far 0 93 0 - 8.1-8.8
HD3 PRO 75 - HA PRO 375 far 0 100 0 - 8.8-9.9
Violated in 0 structures by 0.00 A.
Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100
Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100
Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 3.87 A):
1 out of 2 assignments used, quality = 1.00:
* HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100
HA PRO 75 - HD3 PRO 375 far 0 100 0 - 8.8-9.9
Violated in 0 structures by 0.00 A.
Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 4.21 A increased from 3.75 A):
1 out of 2 assignments used, quality = 1.00:
* HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100
HA PRO 75 - HD2 PRO 375 far 0 100 0 - 9.6-10.7
Violated in 0 structures by 0.00 A.
Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A):
1 out of 3 assignments used, quality = 1.00:
* QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-2.9 2.9=100
QB PRO 75 - HD3 PRO 375 far 0 100 0 - 6.9-7.9
HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 9.6-11.1
Violated in 0 structures by 0.00 A.
Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A):
1 out of 7 assignments used, quality = 1.00:
QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100
QB ARG 70 - HD3 PRO 75 far 0 99 0 - 4.4-5.0
QB GLU 76 - HD3 PRO 75 far 0 100 0 - 5.4-6.0
HB2 GLU 81 - HD3 PRO 375 far 0 65 0 - 6.4-8.0
QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.1-7.9
QB GLN 82 - HD3 PRO 375 far 0 96 0 - 8.2-8.7
QG PRO 75 - HD3 PRO 375 far 0 100 0 - 8.4-9.4
Violated in 0 structures by 0.00 A.
Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* QG PRO 75 + QG PRO 75 OK 100 100 - 100
HG LEU 93 + HG LEU 93 OK 93 93 - 100
Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100
Violated in 0 structures by 0.00 A.
Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A):
1 out of 4 assignments used, quality = 1.00:
HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100
HB2 ARG 108 - HA PRO 109 lone 1 92 55 1 5.0-5.5
HG LEU 89 - HA PRO 109 far 0 89 0 - 6.1-8.2
HG3 ARG 103 - HA PRO 109 far 0 100 0 - 9.2-13.5
Violated in 0 structures by 0.00 A.
Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100
HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.8-10.0
Violated in 0 structures by 0.00 A.
Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100
Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100
Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100
Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100
HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100
HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100
Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100
Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100
Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100
Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A):
2 out of 7 assignments used, quality = 1.00:
HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100
HA GLU 113 + HA PRO 112 OK 89 99 100 91 4.7-4.7 3.5/3803=40, 567/3804=37...(8)
HA LEU 62 - HA PRO 412 far 0 71 0 - 5.6-6.2
HA2 GLY 110 - HA PRO 112 far 0 95 0 - 8.0-8.1
HA ARG 66 - HA PRO 412 far 0 99 0 - 8.1-9.0
HA3 GLY 94 - HA PRO 112 far 0 87 0 - 9.5-9.8
HA VAL 104 - HA PRO 112 far 0 98 0 - 9.6-10.2
Violated in 0 structures by 0.00 A.
Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.29 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100
Violated in 0 structures by 0.00 A.
Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100
HB2 LEU 93 - HA PRO 112 far 0 78 0 - 4.9-6.0
HB3 PRO 109 - HA PRO 112 far 0 78 0 - 5.1-5.4
HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.6-6.6
QB ALA 61 - HA PRO 412 far 0 92 0 - 6.7-7.0
HG LEU 118 - HA PRO 112 far 0 68 0 - 7.4-7.8
Violated in 0 structures by 0.00 A.
Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A):
1 out of 4 assignments used, quality = 1.00:
* HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100
HG LEU 86 - HA PRO 112 far 0 90 0 - 8.8-10.4
HG2 GLN 91 - HA PRO 112 far 0 90 0 - 9.0-9.4
HG LEU 87 - HA PRO 112 far 0 95 0 - 9.0-9.8
Violated in 0 structures by 0.00 A.
Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100
Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A):
1 out of 7 assignments used, quality = 1.00:
* HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100
QB GLU 85 - HB3 PRO 112 far 0 71 0 - 5.3-6.3
QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.9-7.3
HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.7-8.1
HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 8.2-8.7
QB GLN 59 - HB3 PRO 412 far 0 96 0 - 8.9-9.3
QB GLU 67 - HB3 PRO 412 far 0 73 0 - 9.8-10.2
Violated in 0 structures by 0.00 A.
Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A):
1 out of 6 assignments used, quality = 1.00:
* HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100
HA PHE 92 - HB3 PRO 112 far 0 95 0 - 5.2-6.1
HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 5.7-6.8
HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.2-7.6
HA GLN 59 - HB3 PRO 412 far 0 73 0 - 7.5-8.0
HA GLN 82 - HB3 PRO 112 far 0 65 0 - 9.3-10.2
Violated in 0 structures by 0.00 A.
Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100
Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A):
1 out of 6 assignments used, quality = 1.00:
HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100
HB3 SER 111 - HG2 PRO 112 far 2 93 3 - 4.6-6.2
HA GLN 82 - HG2 PRO 112 far 0 65 0 - 6.9-7.9
HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.3-8.3
HA GLN 59 - HG2 PRO 412 far 0 73 0 - 8.2-8.8
HA GLN 91 - HG2 PRO 112 far 0 97 0 - 8.6-9.4
Violated in 0 structures by 0.00 A.
Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A):
1 out of 2 assignments used, quality = 1.00:
* HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 CYS 69 - HG3 PRO 412 far 0 63 0 - 8.7-9.5
Violated in 0 structures by 0.00 A.
Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100
Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 4.07 A increased from 3.83 A):
1 out of 6 assignments used, quality = 1.00:
* HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100
HB3 SER 111 - HG3 PRO 112 far 7 93 8 - 4.2-5.4
HA GLN 59 - HG3 PRO 412 far 0 73 0 - 7.0-7.7
HA GLN 82 - HG3 PRO 112 far 0 65 0 - 7.2-8.1
HA PHE 92 - HG3 PRO 112 far 0 95 0 - 8.0-8.8
HA GLN 91 - HG3 PRO 112 far 0 97 0 - 10.0-10.6
Violated in 0 structures by 0.00 A.
Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100
Violated in 0 structures by 0.00 A.
Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A):
1 out of 4 assignments used, quality = 1.00:
HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100
QB ARG 123 - HA PRO 126 far 0 99 0 - 5.6-10.3
HB2 ARG 103 - HA PRO 126 far 0 93 0 - 9.0-15.6
HB2 GLU 53 - HA PRO 426 far 0 99 0 - 9.0-21.4
Violated in 0 structures by 0.00 A.
Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.97 A):
1 out of 3 assignments used, quality = 1.00:
* QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100
HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.7-6.2
QB GLU 99 - HA PRO 126 far 0 78 0 - 6.8-15.0
Violated in 0 structures by 0.00 A.
Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A):
1 out of 5 assignments used, quality = 1.00:
* HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100
QB GLN 107 - HB2 PRO 109 far 0 90 0 - 3.8-4.3
QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.6-6.4
QG GLU 99 - HB3 PRO 126 far 0 68 0 - 5.8-15.1
HG2 GLU 41 - HB2 PRO 109 far 0 97 0 - 10.0-12.7
Violated in 0 structures by 0.00 A.
Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100
HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100
Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QG PRO 126 + QG PRO 126 OK 100 100 - 100
Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A):
1 out of 4 assignments used, quality = 1.00:
* HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100
QA GLY 128 - QG PRO 126 far 0 90 0 - 4.8-7.6
HA GLU 54 - QG PRO 426 far 0 98 0 - 9.6-16.4
HD3 PRO 98 - QG PRO 126 far 0 95 0 - 9.6-20.4
Violated in 0 structures by 0.00 A.
Peak 1067 from c13no.peaks (3.82, 3.82, 50.93 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HD2 PRO 126 + HD2 PRO 126 OK 100 100 - 100
HD3 PRO 98 + HD3 PRO 98 OK 86 86 - 100
* HD2 PRO 40 + HD2 PRO 40 OK 50 50 - 100
Peak 1068 from c13no.peaks (3.73, 3.73, 50.93 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 126 + HD3 PRO 126 OK 100 100 - 100
Peak 1073 from c13no.peaks (2.27, 2.08, 32.81 ppm; 2.49 A):
1 out of 8 assignments used, quality = 1.00:
* HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100
HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 4.7-5.5
HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 5.8-6.3
HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 8.3-8.7
HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 8.6-8.7
HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 8.8-9.3
HB VAL 119 - HB2 PRO 112 far 0 86 0 - 8.8-11.0
HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 9.3-10.3
Violated in 0 structures by 0.00 A.
Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.46 A):
1 out of 2 assignments used, quality = 1.00:
HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100
HA LEU 87 - HB2 PRO 112 far 0 53 0 - 8.4-8.8
Violated in 0 structures by 0.00 A.
Peak 1075 from c13no.peaks (2.08, 2.08, 32.81 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HB3 PRO 38 + HB3 PRO 38 OK 100 100 - 100
HB2 PRO 112 + HB2 PRO 112 OK 70 70 - 100
Peak 1077 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* QG PRO 38 + QG PRO 38 OK 100 100 - 100
HG LEU 68 + HG LEU 68 OK 98 98 - 100
Peak 1079 from c13no.peaks (3.93, 3.93, 51.25 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD PRO 38 + QD PRO 38 OK 100 100 - 100
Peak 1081 from c13no.peaks (3.83, 4.16, 66.36 ppm; 4.40 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100
HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.4-6.5
QA GLY 128 - HA PRO 98 far 0 100 0 - 8.9-23.0
Violated in 0 structures by 0.00 A.
Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 4.10 A increased from 3.28 A):
1 out of 3 assignments used, quality = 1.00:
* HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100
HG3 PRO 97 - HA PRO 98 far 0 100 0 - 6.8-6.8
QB GLN 105 - HA PRO 98 far 0 99 0 - 8.0-8.5
Violated in 0 structures by 0.00 A.
Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A):
1 out of 4 assignments used, quality = 1.00:
* HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100
HB2 ARG 103 - HA PRO 98 far 0 99 0 - 9.0-9.6
HG LEU 93 - HA PRO 98 far 0 99 0 - 9.2-12.0
HB VAL 104 - HA PRO 98 far 0 76 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100
Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100
* HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100
HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100
Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100
* HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100
Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal):
4 out of 4 assignments used, quality = 1.00:
HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100
HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100
HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100
* HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100
Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A):
1 out of 1 assignment used, quality = 1.00:
* HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100
Violated in 0 structures by 0.00 A.
Peak 1097 from c13no.peaks (5.02, 5.02, 55.78 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HA SER 111 + HA SER 111 OK 100 100 - 100
Peak 1098 from c13no.peaks (4.31, 4.31, 64.83 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 SER 111 + HB2 SER 111 OK 100 100 - 100
Peak 1099 from c13no.peaks (3.99, 3.99, 64.83 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 SER 111 + HB3 SER 111 OK 100 100 - 100
Peak 1102 from c13no.peaks (4.00, 4.00, 65.81 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 SER 79 + HB3 SER 79 OK 100 100 - 100
Peak 1103 from c13no.peaks (4.45, 4.45, 65.81 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 SER 79 + HB2 SER 79 OK 100 100 - 100
Peak 1106 from c13no.peaks (3.24, 3.24, 50.60 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 97 + HD3 PRO 97 OK 100 100 - 100
Peak 1108 from c13no.peaks (3.82, 3.24, 50.60 ppm; 3.37 A):
1 out of 6 assignments used, quality = 1.00:
* HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100
HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.9-5.9
HA GLU 54 - HD3 PRO 397 far 0 95 0 - 6.4-6.8
QA GLY 128 - HD3 PRO 97 far 0 83 0 - 6.4-21.1
HD3 PRO 58 - HD3 PRO 397 far 0 100 0 - 9.6-9.9
HD2 PRO 126 - HD3 PRO 97 far 0 100 0 - 9.6-17.6
Violated in 0 structures by 0.00 A.
Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100
Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100
QD ARG 103 - HD2 PRO 97 far 0 99 0 - 5.4-9.2
QD ARG 124 - HD2 PRO 97 far 0 92 0 - 7.5-12.7
Violated in 0 structures by 0.00 A.
Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 97 + HA PRO 97 OK 100 100 - 100
Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A):
2 out of 4 assignments used, quality = 1.00:
* HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100
HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.4-2.4 3.8=100
QA GLY 128 - HA PRO 97 far 0 83 0 - 6.0-23.0
HA GLU 54 - HA PRO 397 far 0 95 0 - 9.8-10.2
Violated in 0 structures by 0.00 A.
Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100
QD ARG 103 - HA PRO 97 far 0 99 0 - 8.2-10.8
QD ARG 124 - HA PRO 97 far 0 92 0 - 8.8-15.8
Violated in 0 structures by 0.00 A.
Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.12 A):
1 out of 1 assignment used, quality = 1.00:
* HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100
Violated in 0 structures by 0.00 A.
Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A):
2 out of 6 assignments used, quality = 1.00:
* HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100
QB GLU 99 + HA PRO 97 OK 33 97 43 79 5.5-6.2 1191/1190=76, 3391/2.3=15
HB2 GLN 101 - HA PRO 97 lone 11 78 100 14 4.5-4.6 3345/4.9=14
HG3 GLN 101 - HA PRO 97 far 0 87 0 - 7.1-7.4
HB2 GLU 125 - HA PRO 97 far 0 73 0 - 8.1-18.5
QB GLU 54 - HA PRO 397 far 0 89 0 - 8.6-8.9
Violated in 0 structures by 0.00 A.
Peak 1118 from c13no.peaks (2.10, 4.76, 61.93 ppm; 5.50 A):
2 out of 2 assignments used, quality = 1.00:
HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100
HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.6-4.7 2.3/3447=100...(6)
Violated in 0 structures by 0.00 A.
Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A):
1 out of 4 assignments used, quality = 1.00:
HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100
QG GLU 54 - HA PRO 397 far 0 83 0 - 6.5-7.0
QG GLU 125 - HA PRO 97 far 0 83 0 - 7.6-17.1
HB VAL 119 - HA PRO 97 far 0 93 0 - 8.5-10.8
Violated in 0 structures by 0.00 A.
Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100
Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100
Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100
Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
* HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100
HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100
HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100
Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100
Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100
Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A):
1 out of 1 assignment used, quality = 1.00:
HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-2.6 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.33 A):
1 out of 1 assignment used, quality = 1.00:
HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ASP 37 + HA ASP 37 OK 100 100 - 100
Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100
Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100
Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100
Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100
Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A):
1 out of 3 assignments used, quality = 0.99:
* HD3 ARG 44 + HA ARG 44 OK 99 100 100 99 3.6-4.4 5.4=61, 1.8/1150=59...(8)
HB2 CYS 69 - HA ARG 44 far 0 99 0 - 5.3-6.7
HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.7-9.4
Violated in 1 structures by 0.01 A.
Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A):
1 out of 2 assignments used, quality = 1.00:
* HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 4.4-4.8 5.4=98, 1.8/1149=95...(8)
QD ARG 74 - HA ARG 44 far 0 96 0 - 7.8-10.3
Violated in 0 structures by 0.00 A.
Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.58 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.6-2.9 3.0=100
QD1 LEU 73 - HA ARG 44 far 0 93 0 - 6.0-7.3
Violated in 0 structures by 0.00 A.
Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A):
1 out of 5 assignments used, quality = 1.00:
* HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.8-3.0 3.0=100
HB3 LEU 68 - HA ARG 44 lone 6 95 55 12 4.7-6.2 2524/1843=12
QG ARG 108 - HA ARG 44 far 0 68 0 - 9.3-11.5
HG3 ARG 70 - HA ARG 44 far 0 68 0 - 9.7-10.4
Violated in 0 structures by 0.00 A.
Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.0-2.5 4.0=100
Violated in 0 structures by 0.00 A.
Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.0 4.0=100
QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.9-7.3
Violated in 0 structures by 0.00 A.
Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100
Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100
Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QG ARG 46 + QG ARG 46 OK 100 100 - 100
Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A):
1 out of 2 assignments used, quality = 1.00:
* HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-2.1 52=100, 1170/2.1=62...(8)
HA GLN 71 - QG ARG 46 far 0 100 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* QD ARG 46 + QD ARG 46 OK 100 100 - 100
QD ARG 103 + QD ARG 103 OK 93 93 - 100
Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.81 A increased from 3.39 A):
1 out of 7 assignments used, quality = 0.99:
* HA ARG 46 + QD ARG 46 OK 99 100 100 99 3.3-3.7 52/2.1=77, 53=72...(7)
QA GLY 127 - QD ARG 103 far 4 90 5 - 3.9-13.5
HA ILE 100 - QD ARG 103 far 1 53 3 - 2.0-5.0
QA GLY 106 - QD ARG 103 far 0 55 0 - 4.7-5.0
QA GLY 121 - QD ARG 103 far 0 97 0 - 6.8-9.0
HA GLN 105 - QD ARG 103 far 0 95 0 - 7.6-7.8
HA GLN 71 - QD ARG 46 far 0 100 0 - 8.5-9.2
Violated in 0 structures by 0.00 A.
Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ARG 48 + HA ARG 48 OK 100 100 - 100
Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 3.78 A):
1 out of 2 assignments used, quality = 0.98:
* QD ARG 48 + HA ARG 48 OK 98 100 100 98 1.8-3.6 1185=91, 744/3.0=45...(5)
QD ARG 48 - HA ARG 348 far 0 100 0 - 9.5-11.3
Violated in 0 structures by 0.00 A.
Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A):
1 out of 4 assignments used, quality = 1.00:
* QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.3-2.5 2.5=100
HG LEU 87 - HA ARG 348 far 0 68 0 - 7.2-10.4
HB2 LEU 45 - HA ARG 48 far 0 65 0 - 8.2-8.5
QB LEU 84 - HA ARG 348 far 0 65 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.27 A):
1 out of 5 assignments used, quality = 1.00:
QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-3.1 3.4=100
QB ALA 95 - HA ARG 348 far 0 99 0 - 5.9-6.4
QG ARG 46 - HA ARG 48 far 0 60 0 - 7.9-8.2
HG LEU 45 - HA ARG 48 far 0 100 0 - 8.0-9.1
QB ALA 43 - HA ARG 48 far 0 98 0 - 8.1-8.5
Violated in 0 structures by 0.00 A.
Peak 1177 from c13no.peaks (2.84, 2.84, 42.84 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD ARG 48 + QD ARG 48 OK 100 100 - 100
Peak 1178 from c13no.peaks (1.62, 1.62, 26.01 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
QG ARG 48 + QG ARG 48 OK 100 100 - 100
Peak 1179 from c13no.peaks (3.83, 1.62, 26.01 ppm; 4.72 A):
1 out of 3 assignments used, quality = 1.00:
HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-3.1 3.4=100
HA2 GLY 110 - QG ARG 48 far 0 92 0 - 7.6-9.7
HD3 PRO 112 - QG ARG 48 far 0 63 0 - 8.6-9.9
Violated in 0 structures by 0.00 A.
Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB ARG 48 + QB ARG 48 OK 100 100 - 100
Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A):
1 out of 3 assignments used, quality = 1.00:
* HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.3-2.5 2.5=100
HA2 GLY 110 - QB ARG 48 far 0 92 0 - 7.5-10.0
HD3 PRO 112 - QB ARG 48 far 0 63 0 - 9.3-11.1
Violated in 0 structures by 0.00 A.
Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A):
1 out of 4 assignments used, quality = 1.00:
* HA ARG 48 + QD ARG 48 OK 100 100 100 100 1.8-3.6 1173=100, 3.0/744=48...(5)
HA2 GLY 110 - QD ARG 48 far 0 92 0 - 6.6-10.4
HD3 PRO 112 - QD ARG 48 far 0 63 0 - 7.2-10.3
HA ARG 48 - QD ARG 348 far 0 100 0 - 9.5-11.3
Violated in 0 structures by 0.00 A.
Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A):
1 out of 2 assignments used, quality = 0.92:
* HD3 PRO 75 + HA ARG 70 OK 92 93 100 99 3.2-3.8 2688=73, 1.8/2687=57...(10)
HD3 ARG 70 - HA ARG 70 far 0 100 0 - 4.5-4.6
Violated in 0 structures by 0.00 A.
Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal):
1 out of 1 assignment used, quality = 0.78:
* HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100
Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal):
1 out of 1 assignment used, quality = 0.90:
* HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100
Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A):
1 out of 1 assignment used, quality = 0.78:
HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 3.1-3.4 4.1=75, 2.5/2581=74...(13)
Violated in 0 structures by 0.00 A.
Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A):
2 out of 8 assignments used, quality = 1.00:
* HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 3.1-3.4 1193=96, 2581/2.5=73...(14)
QB LEU 84 + HA ARG 370 OK 86 97 100 89 2.6-3.8 2.5/2996=67, ~2573=27...(8)
HG2 ARG 78 - HA ARG 70 far 0 73 0 - 7.3-9.7
QE MET 83 - HA ARG 70 far 0 60 0 - 7.4-8.0
QD LYS 80 - HA ARG 370 far 0 100 0 - 7.5-9.2
HB2 LEU 86 - HA ARG 70 far 0 83 0 - 7.6-8.7
QE MET 83 - HA ARG 370 far 0 60 0 - 8.2-9.2
Violated in 0 structures by 0.00 A.
Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100
Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100
Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100
Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 3.0-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100
* HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100
Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100
Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.10 A):
1 out of 3 assignments used, quality = 1.00:
* HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-3.6 3.8=100
HB3 LYS 80 - HA ARG 78 far 0 85 0 - 8.8-9.1
Violated in 0 structures by 0.00 A.
Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100
HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100
* HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100
Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100
Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HA ARG 123 + HA ARG 123 OK 100 100 - 100
Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A):
1 out of 1 assignment used, quality = 1.00:
* QD ARG 123 + HA ARG 123 OK 100 100 100 100 3.3-4.3 4.6=100
Violated in 0 structures by 0.00 A.
Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QB ARG 123 + QB ARG 123 OK 100 100 - 100
Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A):
1 out of 2 assignments used, quality = 1.00:
* HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100
HA LEU 122 - QB ARG 123 far 0 90 0 - 4.8-5.6
Violated in 0 structures by 0.00 A.
Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100
HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100
* HG LEU 86 + HG LEU 86 OK 77 77 - 100
Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100
* HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100
Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.20 A):
1 out of 2 assignments used, quality = 1.00:
QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100
QD ARG 123 - HG3 ARG 103 far 0 98 0 - 9.2-10.6
Violated in 0 structures by 0.00 A.
Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A):
1 out of 3 assignments used, quality = 1.00:
* QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100
HB2 TRP 72 - HG LEU 86 far 0 90 0 - 5.9-8.9
QD ARG 123 - HG2 ARG 103 far 0 97 0 - 8.5-9.7
Violated in 0 structures by 0.00 A.
Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A):
1 out of 4 assignments used, quality = 1.00:
* QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100
HB2 ARG 103 - HA ARG 123 far 0 78 0 - 7.0-8.9
HB VAL 104 - HA ARG 123 far 0 99 0 - 8.3-10.4
HB3 PRO 126 - HA ARG 123 far 0 99 0 - 8.7-12.6
Violated in 0 structures by 0.00 A.
Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.79 A increased from 3.37 A):
2 out of 5 assignments used, quality = 1.00:
* HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-3.8 4034=100, 1.8/1232=86...(12)
HB2 LEU 122 + HA ARG 123 OK 42 68 75 81 4.1-5.8 1884/2.9=31, ~1881=31...(9)
HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.7-6.5
HB ILE 100 - HA ARG 123 far 0 99 0 - 5.0-6.9
HG2 ARG 103 - HA ARG 123 far 0 97 0 - 6.0-7.9
Violated in 0 structures by 0.00 A.
Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.32 A):
1 out of 2 assignments used, quality = 1.00:
* HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.7 4033=80, 1.8/4034=60...(12)
HG3 ARG 103 - HA ARG 123 far 0 98 0 - 7.2-8.8
Violated in 2 structures by 0.03 A.
Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD ARG 123 + QD ARG 123 OK 100 100 - 100
Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 4.17 A increased from 3.93 A):
1 out of 3 assignments used, quality = 1.00:
* HA ARG 123 + QD ARG 123 OK 100 100 100 100 3.3-4.3 1232/2.5=84, 4034/2.5=77...(12)
HA LEU 122 - QD ARG 123 far 0 90 0 - 5.6-7.5
HA ALA 61 - QD ARG 423 far 0 97 0 - 9.1-10.2
Violated in 2 structures by 0.01 A.
Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-2.8 3.0=100
HG2 ARG 123 - HA ARG 124 far 0 76 0 - 4.5-6.8
HB ILE 100 - HA ARG 124 far 0 90 0 - 8.6-11.3
Violated in 0 structures by 0.00 A.
Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100
Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A):
1 out of 1 assignment used, quality = 1.00:
* HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-2.8 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QG ARG 124 + QG ARG 124 OK 100 100 - 100
Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A):
1 out of 1 assignment used, quality = 1.00:
* HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-3.3 3.4=100
Violated in 0 structures by 0.00 A.
Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD ARG 124 + QD ARG 124 OK 100 100 - 100
Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A):
1 out of 1 assignment used, quality = 1.00:
HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.6-4.3 574=94, 573/2.1=92...(7)
Violated in 0 structures by 0.00 A.
Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HA ARG 108 + HA ARG 108 OK 100 100 - 100
* HA ALA 61 + HA ALA 61 OK 75 75 - 100
HA GLN 107 + HA GLN 107 OK 54 54 - 100
Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ARG 74 + HA ARG 74 OK 100 100 - 100
Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100
* HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100
Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100
Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QG ARG 74 + QG ARG 74 OK 100 100 - 100
HG LEU 45 + HG LEU 45 OK 29 29 - 100
Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QG ARG 108 + QG ARG 108 OK 100 100 - 100
Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100
Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100
Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD ARG 74 + QD ARG 74 OK 100 100 - 100
Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA ARG 74 + HA ARG 74 OK 100 100 - 100
Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A):
2 out of 2 assignments used, quality = 1.00:
* QD ARG 74 + HA ARG 74 OK 100 100 100 100 3.3-4.2 4.3=100
HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.9-3.0 3.8=100
Violated in 0 structures by 0.00 A.
Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A):
1 out of 4 assignments used, quality = 0.92:
* QG ARG 74 + HA ARG 74 OK 92 100 100 92 2.4-2.5 3.4=78, 2.1/2653=40...(5)
QB ALA 43 - HA ARG 74 far 0 76 0 - 7.0-7.4
QG ARG 66 - HA ARG 74 far 0 100 0 - 9.1-10.8
Violated in 0 structures by 0.00 A.
Peak 1267 from c13no.peaks (1.92, 1.92, 29.25 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
* HB2 ARG 74 + HB2 ARG 74 OK 100 100 - 100
HB3 GLU 113 + HB3 GLU 113 OK 75 75 - 100
HB3 GLU 81 + HB3 GLU 81 OK 69 69 - 100
Peak 1268 from c13no.peaks (1.80, 1.80, 29.25 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100
* HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100
Peak 1269 from c13no.peaks (1.80, 3.19, 44.13 ppm; 3.32 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.4 3.3=100
HG2 ARG 78 - QD ARG 74 far 3 60 5 - 3.7-5.8
HG LEU 86 - QD ARG 74 far 0 99 0 - 6.5-9.8
QE MET 83 - QD ARG 74 far 0 73 0 - 6.8-7.4
HG LEU 84 - QD ARG 374 far 0 81 0 - 7.3-9.7
HB3 GLU 41 - QD ARG 74 far 0 100 0 - 9.0-11.8
Violated in 1 structures by 0.00 A.
Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.13 A):
1 out of 2 assignments used, quality = 0.92:
* HB2 ARG 74 + QD ARG 74 OK 92 100 100 92 2.1-2.9 3.3=83, 3.0/2653=33...(4)
QB ARG 46 - QD ARG 74 far 0 100 0 - 8.8-10.6
Violated in 0 structures by 0.00 A.
Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.36 A increased from 4.11 A):
1 out of 2 assignments used, quality = 1.00:
* HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 3.4-4.3 3636=85, 1.8/3635=79...(6)
HD3 ARG 108 - HA GLN 107 poor 14 61 23 - 4.2-7.3
Violated in 0 structures by 0.00 A.
Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A):
1 out of 5 assignments used, quality = 1.00:
* HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 3.3-3.9 3635=94, 1.8/1273=82...(6)
HD2 ARG 108 - HA GLN 107 poor 7 61 38 28 3.7-7.5 3644/3648=7, 3642/3647=7...(5)
HB2 PHE 50 - HA ALA 61 far 0 67 0 - 6.6-7.5
QD ARG 103 - HA GLN 107 far 0 33 0 - 6.9-7.6
QD ARG 103 - HA ARG 108 far 0 65 0 - 9.6-10.0
Violated in 0 structures by 0.00 A.
Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A):
1 out of 4 assignments used, quality = 1.00:
* HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100
HB3 ARG 108 - HA GLN 107 poor 8 61 50 25 4.0-5.8 3647=9, 1.8/3648=8...(5)
HG LEU 89 - HA ARG 108 far 0 78 0 - 7.1-8.3
QB GLN 91 - HA ALA 361 far 0 46 0 - 7.9-8.4
Violated in 0 structures by 0.00 A.
Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.72 A):
1 out of 10 assignments used, quality = 1.00:
* HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100
HG3 PRO 109 - HA ARG 108 poor 14 92 23 69 4.2-4.7 ~501=28, ~3706=25...(4)
HB2 ARG 108 - HA GLN 107 poor 7 61 50 22 4.0-5.8 3648=8, 1.8/3647=7...(5)
HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.6-5.8
HG3 ARG 103 - HA GLN 107 far 0 44 0 - 6.5-10.1
HB3 GLU 53 - HA ALA 61 far 0 42 0 - 6.7-7.4
HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.9-7.9
HB2 LEU 45 - HA ARG 108 far 0 99 0 - 7.8-9.8
QB ARG 48 - HA ARG 108 far 0 85 0 - 7.9-9.8
HG3 ARG 103 - HA ARG 108 far 0 83 0 - 8.7-12.2
Violated in 0 structures by 0.00 A.
Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A):
1 out of 7 assignments used, quality = 1.00:
* QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-2.3 3.4=100
QG ARG 108 - HA GLN 107 far 0 61 0 - 4.3-5.4
QB ALA 63 - HA ALA 61 far 0 53 0 - 4.6-4.9
HB2 ARG 44 - HA ARG 108 far 0 68 0 - 7.5-8.9
QB ALA 117 - HA GLN 107 far 0 59 0 - 8.2-8.6
HB3 LEU 68 - HA ALA 61 far 0 66 0 - 8.4-10.2
QB ALA 117 - HA ARG 108 far 0 99 0 - 9.3-9.8
Violated in 0 structures by 0.00 A.
Peak 1285 from c13no.peaks (1.76, 1.53, 26.01 ppm; 3.27 A):
1 out of 5 assignments used, quality = 1.00:
HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100
HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.8-6.5
HB2 LEU 45 - QG ARG 108 far 0 99 0 - 5.8-8.7
QB ARG 48 - QG ARG 108 far 0 85 0 - 7.6-9.5
HG3 ARG 103 - QG ARG 108 far 0 83 0 - 8.9-11.6
Violated in 0 structures by 0.00 A.
Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.25 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100
HG LEU 89 - QG ARG 108 far 0 78 0 - 8.1-9.4
Violated in 0 structures by 0.00 A.
Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100
HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100
Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100
HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100
Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A):
1 out of 7 assignments used, quality = 1.00:
* HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 4.5-5.3 1292=100, 184/1.8=84...(14)
HA LEU 62 - HD3 ARG 66 far 8 85 10 - 5.2-7.2
HA LYS 80 - HD2 ARG 78 far 0 66 0 - 7.1-7.8
HA GLU 113 - HD3 ARG 366 far 0 100 0 - 7.8-9.8
HD3 PRO 112 - HD3 ARG 366 far 0 99 0 - 8.2-9.8
HD3 PRO 112 - HD2 ARG 78 far 0 69 0 - 9.0-10.1
HA LYS 80 - HD2 ARG 378 far 0 66 0 - 9.2-10.6
Violated in 2 structures by 0.02 A.
Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.28 A):
2 out of 7 assignments used, quality = 1.00:
* HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 4.4-4.9 184=100, 1292/1.8=86...(13)
HA LEU 62 + HD2 ARG 66 OK 43 85 93 55 4.3-7.3 211/940=31, 2417/2.5=29
HA GLU 113 - HD2 ARG 366 far 0 100 0 - 7.1-11.0
HA LYS 80 - HD2 ARG 78 far 0 63 0 - 7.1-7.8
HD3 PRO 112 - HD2 ARG 366 far 0 99 0 - 7.7-10.3
HD3 PRO 112 - HD2 ARG 78 far 0 66 0 - 9.0-10.1
HA LYS 80 - HD2 ARG 378 far 0 63 0 - 9.2-10.6
Violated in 0 structures by 0.00 A.
Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A):
1 out of 5 assignments used, quality = 1.00:
* HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 4.5-5.3 1289=91, 1.8/184=80...(14)
HB3 PHE 47 - HA ARG 66 far 0 100 0 - 6.4-8.3
HB3 PHE 92 - HA ARG 366 far 0 95 0 - 6.6-7.8
HB3 PHE 92 - HA GLU 113 far 0 50 0 - 6.9-7.2
HD3 ARG 66 - HA GLU 413 far 0 58 0 - 7.8-9.8
Violated in 2 structures by 0.03 A.
Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
QG ARG 66 + QG ARG 66 OK 100 100 - 100
Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100
Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100
Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-4.2 4.2=100
Violated in 0 structures by 0.00 A.
Peak 1311 from c13no.peaks (2.26, 2.26, 37.01 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QG GLU 54 + QG GLU 54 OK 100 100 - 100
HG3 GLU 114 + HG3 GLU 114 OK 98 98 - 100
Peak 1316 from c13no.peaks (2.45, 3.96, 60.16 ppm; 3.60 A):
1 out of 3 assignments used, quality = 1.00:
* HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.4-3.6 2203=96, 1.8/129=64...(10)
HG2 GLU 113 - HA GLN 359 far 0 90 0 - 4.9-6.6
HG3 GLN 71 - HA ARG 46 far 0 58 0 - 8.7-11.4
Violated in 0 structures by 0.00 A.
Peak 1317 from c13no.peaks (2.50, 2.50, 34.10 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100
Peak 1318 from c13no.peaks (2.45, 2.45, 34.10 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100
Peak 1322 from c13no.peaks (2.00, 2.00, 29.34 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100
HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100
Peak 1323 from c13no.peaks (2.00, 4.22, 59.32 ppm; 3.01 A):
2 out of 5 assignments used, quality = 1.00:
* HB3 GLU 60 + HA GLU 60 OK 99 100 100 99 2.3-2.4 3.0=99
QB ARG 70 + HA GLU 67 OK 43 57 100 76 2.4-2.6 3.3/2593=27, 989/196=24...(7)
HB2 GLU 81 - HA GLU 367 far 0 87 0 - 6.4-8.1
QG PRO 75 - HA GLU 67 far 0 74 0 - 7.5-8.5
QB GLU 76 - HA GLU 67 far 0 81 0 - 9.3-10.4
Violated in 0 structures by 0.00 A.
Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.73 A increased from 3.32 A):
2 out of 3 assignments used, quality = 1.00:
* HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.8-3.9 2226=89, 1.8/2227=83...(16)
HG2 GLU 67 + HA GLU 67 OK 70 70 100 99 2.3-3.8 3.9=84, 1.8/191=63...(7)
HG2 GLU 67 - HA GLU 60 far 0 83 0 - 9.2-10.6
Violated in 0 structures by 0.00 A.
Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100
Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100
QG GLU 99 + QG GLU 99 OK 77 77 - 100
Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100
Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100
Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 4.24 A increased from 3.39 A):
2 out of 4 assignments used, quality = 1.00:
HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.0-4.1 4.1=100
HA ALA 63 + HG3 GLN 64 OK 25 85 30 98 4.7-6.7 3.6/908=65, ~2326=52...(8)
HA PHE 50 - HG3 GLN 64 far 0 81 0 - 6.8-9.4
HA TYR 52 - HG3 GLN 64 far 0 85 0 - 7.1-9.0
Violated in 0 structures by 0.00 A.
Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 4.08 A increased from 3.63 A):
1 out of 4 assignments used, quality = 1.00:
HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.9-3.9 159=100, 2.9/907=72...(18)
HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.9-6.0
HA TYR 52 - HG2 GLN 64 far 0 85 0 - 7.0-7.8
HA PHE 50 - HG2 GLN 64 far 0 81 0 - 7.4-8.0
Violated in 0 structures by 0.00 A.
Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100
Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 4.20 A increased from 3.36 A):
1 out of 3 assignments used, quality = 1.00:
* HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 3.0-4.1 4.1=100
HG3 GLN 64 - HA TYR 52 far 0 71 0 - 7.1-9.0
HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.7-9.1
Violated in 0 structures by 0.00 A.
Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A):
3 out of 9 assignments used, quality = 1.00:
* HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.2-2.3 3.0=84, 2347/2.9=34...(15)
QB GLU 67 + HA GLN 64 OK 59 85 100 70 2.5-3.2 2466=33, 2.5/2454=26...(5)
QG GLU 53 + HA TYR 52 OK 38 63 93 66 3.3-3.5 2093/3.5=29, 2084=24...(5)
HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.6-6.8
HB2 GLU 60 - HA TYR 52 far 0 59 0 - 7.4-7.8
QB GLN 71 - HA GLN 64 far 0 100 0 - 8.1-8.9
QG GLU 53 - HA GLN 64 far 0 96 0 - 8.4-9.0
HB2 GLU 60 - HA GLN 64 far 0 92 0 - 8.6-9.1
HB3 GLN 64 - HA TYR 52 far 0 71 0 - 9.0-9.8
Violated in 0 structures by 0.00 A.
Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-2.5 3.0=100
HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 7.4-8.5
Violated in 0 structures by 0.00 A.
Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A):
1 out of 5 assignments used, quality = 1.00:
HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.9-3.0 3.0=100
QG GLU 53 - HG2 GLN 64 far 0 96 0 - 5.1-6.0
HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 5.3-6.0
QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.5-6.7
HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 6.4-8.7
Violated in 0 structures by 0.00 A.
Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal):
4 out of 4 assignments used, quality = 1.00:
HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100
QB GLN 71 + QB GLN 71 OK 91 91 - 100
QB GLU 67 + QB GLU 67 OK 51 51 - 100
HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100
Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.14 A):
1 out of 3 assignments used, quality = 0.49:
QG GLN 82 + HA GLN 82 OK 49 59 100 84 2.2-3.0 3.5=73, 1056/2.9=40, ~1354=3
! HG3 GLN 71 - HA GLN 71 far 15 100 15 - 2.4-3.8
HG2 GLU 113 - HA GLN 82 far 0 48 0 - 7.6-9.3
Violated in 0 structures by 0.00 A.
Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100
Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100
QG GLN 82 + QG GLN 82 OK 100 100 - 100
Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A):
3 out of 8 assignments used, quality = 0.99:
* HA GLN 71 + HG3 GLN 71 OK 96 100 100 96 2.4-3.8 1355/1.8=61, 4.2=47...(7)
HA GLN 82 + QG GLN 82 OK 67 67 100 100 2.2-3.0 1348=100, 2.9/1056=43...(4)
HB3 SER 79 + QG GLN 82 OK 29 86 100 34 1.9-3.3 326/2934=31, 346/1052=4
HB3 SER 111 - QG GLN 82 far 0 91 0 - 7.6-10.1
HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 7.7-9.0
HA ARG 46 - HG3 GLN 71 far 0 100 0 - 8.7-11.4
HD2 PRO 75 - QG GLN 382 far 0 80 0 - 9.2-10.4
HD2 PRO 75 - QG GLN 82 far 0 80 0 - 9.5-10.6
Violated in 0 structures by 0.00 A.
Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.58 A):
1 out of 3 assignments used, quality = 1.00:
* HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.7-3.1 221=99, 2.9/271=58...(8)
HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 7.1-8.0
HA ARG 46 - HG2 GLN 71 far 0 100 0 - 9.8-10.9
Violated in 0 structures by 0.00 A.
Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100
Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100
Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A):
1 out of 3 assignments used, quality = 1.00:
* HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100
HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 4.7-6.3
HG3 GLU 85 - HG2 GLU 367 far 0 100 0 - 9.1-11.0
Violated in 0 structures by 0.00 A.
Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A):
1 out of 4 assignments used, quality = 1.00:
* QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.3-2.5 2.5=100
HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 4.1-5.6
QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.3-6.6
QB GLU 85 - HG2 GLU 367 far 0 100 0 - 9.3-11.1
Violated in 0 structures by 0.00 A.
Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.3-3.8 3.9=100
HA GLU 60 - HG2 GLU 67 far 0 97 0 - 9.2-10.6
Violated in 0 structures by 0.00 A.
Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A):
1 out of 1 assignment used, quality = 1.00:
* HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.0-3.5 3.9=100
Violated in 0 structures by 0.00 A.
Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
QB GLU 67 + QB GLU 67 OK 100 100 - 100
* HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100
HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100
Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A):
2 out of 7 assignments used, quality = 1.00:
HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100
* HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.4-3.0 3.0=94, 1323/1.8=44...(17)
HA2 GLY 57 - HB2 GLU 60 far 0 97 0 - 4.0-4.2
HA GLU 60 - HB3 GLN 64 far 0 62 0 - 6.9-7.7
HA GLU 67 - HB3 GLN 64 far 0 68 0 - 7.2-7.7
HA GLU 53 - HB2 GLU 60 far 0 76 0 - 7.9-8.3
HA GLU 60 - QB GLU 67 far 0 97 0 - 8.4-9.0
Violated in 0 structures by 0.00 A.
Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100
Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.87 A increased from 3.44 A):
1 out of 4 assignments used, quality = 1.00:
* HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 3.0-3.7 2907=95, 1.8/294=72...(14)
HB2 MET 83 - HA GLU 81 far 0 100 0 - 4.8-5.3
HB2 MET 83 - HA GLU 381 far 0 100 0 - 8.5-10.4
HG3 GLU 113 - HA GLU 81 far 0 100 0 - 10.0-11.9
Violated in 0 structures by 0.00 A.
Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100
HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100
Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100
Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QG GLN 82 + QG GLN 82 OK 100 100 - 100
* HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100
Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.13 A):
1 out of 2 assignments used, quality = 0.47:
HB2 PHE 92 + HA LEU 89 OK 47 56 100 84 2.5-3.0 4.0/2935=38, 2.7/3192=32...(6)
HA CYS 69 - HA GLN 71 far 0 56 0 - 6.7-7.0
Violated in 0 structures by 0.00 A.
Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100
* HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100
Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100
Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.65 A):
1 out of 3 assignments used, quality = 1.00:
* HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 2.6-2.8 325=100, 326/1.8=83...(7)
HA ALA 63 - HG3 GLU 385 far 0 63 0 - 6.0-7.0
HA GLU 114 - HG3 GLU 85 far 0 93 0 - 9.6-11.0
Violated in 0 structures by 0.00 A.
Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A):
1 out of 5 assignments used, quality = 1.00:
* HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.3-2.4 326=100, 325/1.8=80...(5)
HA GLU 85 - HG2 GLU 81 far 0 65 0 - 5.3-9.3
HA ALA 63 - HG2 GLU 385 far 0 63 0 - 6.3-7.0
HA ALA 63 - HG2 GLU 381 far 0 34 0 - 8.6-11.9
HA LEU 68 - HG2 GLU 385 far 0 99 0 - 9.8-11.2
Violated in 0 structures by 0.00 A.
Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QG GLU 90 + QG GLU 90 OK 100 100 - 100
Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100
Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100
Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A):
0 out of 1 assignment used, quality = 0.00:
HD2 ARG 44 - HG2 GLN 391 far 0 65 0 - 8.7-9.9
Violated in 20 structures by 3.90 A.
Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A):
2 out of 4 assignments used, quality = 1.00:
* HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 3.5-3.6 3.8=100
HA PHE 92 + HG2 GLN 91 OK 61 76 93 87 5.0-5.6 3230/8284=52...(4)
HA ARG 46 - HG2 GLN 391 far 0 97 0 - 7.7-8.1
HA PRO 112 - HG2 GLN 91 far 0 97 0 - 9.0-9.4
Violated in 0 structures by 0.00 A.
Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.7-3.1 3.8=100
HA PHE 92 - HG3 GLN 91 far 0 76 0 - 6.1-6.4
HA ARG 46 - HG3 GLN 391 far 0 97 0 - 8.2-8.8
HA PRO 112 - HG3 GLN 91 far 0 97 0 - 9.4-9.9
Violated in 0 structures by 0.00 A.
Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A):
0 out of 2 assignments used, quality = 0.00:
HB3 CYS 49 - HA GLN 391 far 0 99 0 - 9.3-9.8
HB3 HIS 51 - HA GLN 391 far 0 90 0 - 9.5-10.2
Violated in 20 structures by 3.10 A.
Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QG GLU 99 + QG GLU 99 OK 100 100 - 100
* HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100
Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.55 A increased from 3.34 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLU 99 + QG GLU 99 OK 100 100 100 100 2.9-3.3 3.5=100
HA PRO 98 - QG GLU 99 far 0 97 0 - 5.1-6.4
HA ALA 102 - QG GLU 99 far 0 85 0 - 7.3-7.9
HA PHE 50 - HG3 GLU 60 far 0 85 0 - 9.8-10.7
Violated in 0 structures by 0.00 A.
Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A):
0 out of 1 assignment used, quality = 0.00:
QD ARG 48 - HA GLN 101 far 0 92 0 - 9.8-13.2
Violated in 20 structures by 5.47 A.
Peak 1417 from c13no.peaks (2.40, 2.40, 34.43 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QG GLN 105 + QG GLN 105 OK 100 100 - 100
* HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100
Peak 1418 from c13no.peaks (3.97, 2.40, 34.43 ppm; 3.38 A):
1 out of 8 assignments used, quality = 1.00:
* HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.4-2.8 460=100, 2.9/1215=49...(10)
QA GLY 106 - QG GLN 105 far 0 78 0 - 5.1-5.3
HA GLN 105 - HG2 GLN 101 far 0 68 0 - 6.1-6.6
HA PHE 92 - HG2 GLN 101 far 0 51 0 - 8.1-8.3
HA GLN 91 - HG2 GLN 101 far 0 67 0 - 8.6-9.0
QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.8-9.2
HA PRO 112 - HG2 GLN 101 far 0 66 0 - 9.4-9.9
HA PRO 112 - QG GLN 105 far 0 99 0 - 9.6-10.8
Violated in 0 structures by 0.00 A.
Peak 1422 from c13no.peaks (2.44, 2.44, 34.43 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QG GLN 107 + QG GLN 107 OK 100 100 - 100
Peak 1424 from c13no.peaks (4.33, 2.44, 34.43 ppm; 3.48 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-2.2 3.5=98, 3.0/1232=49...(6)
HA ARG 108 - QG GLN 107 far 0 96 0 - 6.2-6.4
HA LEU 122 - QG GLN 107 far 0 89 0 - 7.2-8.7
HA ARG 123 - QG GLN 107 far 0 100 0 - 9.7-11.8
Violated in 0 structures by 0.00 A.
Peak 1427 from c13no.peaks (2.46, 2.46, 37.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100
Peak 1428 from c13no.peaks (2.22, 2.22, 37.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100
Peak 1429 from c13no.peaks (3.80, 2.46, 37.66 ppm; 3.69 A):
1 out of 6 assignments used, quality = 1.00:
* HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.5-3.0 492=99, 1431/1.8=77...(13)
HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 4.9-5.9
HA LEU 62 - HG2 GLU 413 far 0 89 0 - 6.0-6.5
HA ARG 66 - HG2 GLU 413 far 0 100 0 - 7.7-8.4
HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 9.4-10.6
HD3 PRO 58 - HG2 GLU 413 far 0 89 0 - 9.8-11.4
Violated in 0 structures by 0.00 A.
Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.58 A increased from 3.37 A):
1 out of 6 assignments used, quality = 1.00:
* HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.7-3.5 491=98, 1429/1.8=70...(11)
HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 5.1-6.8
HA LEU 62 - HG3 GLU 413 far 0 89 0 - 6.3-7.3
HA ARG 66 - HG3 GLU 413 far 0 100 0 - 8.2-9.0
HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 9.2-11.1
HD3 PRO 58 - HG3 GLU 413 far 0 89 0 - 9.9-11.6
Violated in 0 structures by 0.00 A.
Peak 1435 from c13no.peaks (1.92, 1.92, 29.02 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HB3 GLU 113 + HB3 GLU 113 OK 100 100 - 100
* HB2 ARG 74 + HB2 ARG 74 OK 75 75 - 100
HB3 GLU 81 + HB3 GLU 81 OK 32 32 - 100
Peak 1437 from c13no.peaks (3.80, 1.92, 29.02 ppm; 3.25 A):
1 out of 10 assignments used, quality = 1.00:
* HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.4-2.4 3.0=100
HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.6-6.6
HA ARG 66 - HB3 GLU 381 far 0 47 0 - 6.6-9.2
HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 7.4-7.4
HA LEU 62 - HB3 GLU 413 far 0 89 0 - 8.1-8.4
HA LYS 80 - HB2 ARG 374 far 0 72 0 - 9.0-9.8
HD3 PRO 58 - HB3 GLU 413 far 0 89 0 - 9.6-10.3
HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 9.7-11.8
HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.8-10.2
HA LYS 80 - HB2 ARG 74 far 0 72 0 - 9.9-11.1
Violated in 0 structures by 0.00 A.
Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100
Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100
* QG GLU 54 + QG GLU 54 OK 98 98 - 100
Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 3.66 A increased from 3.45 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.3-3.5 504=100, 1446/1.8=66...(8)
HA GLU 85 - HG2 GLU 114 far 0 93 0 - 8.8-9.7
Violated in 0 structures by 0.00 A.
Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.92 A increased from 3.48 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 3.6-3.9 502=91, 504/1.8=84...(9)
HD2 PRO 58 - QG GLU 54 far 0 99 0 - 5.0-5.3
HA LEU 96 - QG GLU 354 far 0 79 0 - 5.0-5.4
HA TYR 52 - QG GLU 54 far 0 92 0 - 5.4-5.9
Violated in 0 structures by 0.00 A.
Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100
* HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100
Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HA GLU 125 + HA GLU 125 OK 100 100 - 100
Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A):
1 out of 3 assignments used, quality = 1.00:
* QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.3 3.4=100
HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.5-5.6
HG2 PRO 97 - HA GLU 125 far 0 83 0 - 7.8-14.9
Violated in 0 structures by 0.00 A.
Peak 1452 from c13no.peaks (1.94, 4.59, 55.13 ppm; 4.07 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100
HG LEU 122 - HA GLU 125 far 0 100 0 - 7.2-11.6
Violated in 0 structures by 0.00 A.
Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A):
2 out of 4 assignments used, quality = 1.00:
* HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100
QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.8-4.1 2.2/4082=100...(3)
QB GLU 99 - HA GLU 125 far 2 95 3 - 5.6-14.1
HB3 PRO 97 - HA GLU 125 far 0 73 0 - 8.1-16.9
Violated in 0 structures by 0.00 A.
Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100
* HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100
Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100
HA ASP 120 - HB2 GLU 125 far 0 68 0 - 5.2-11.6
Violated in 0 structures by 0.00 A.
Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.98 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
QG GLU 125 + QG GLU 125 OK 100 100 - 100
* HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100
Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.3 3.4=100
HA ASP 120 - QG GLU 125 far 0 68 0 - 6.1-11.5
Violated in 0 structures by 0.00 A.
Peak 1467 from c13no.peaks (1.97, 1.97, 30.22 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HB2 GLU 53 + HB2 GLU 53 OK 100 100 - 100
QB ARG 70 + QB ARG 70 OK 86 86 - 100
Peak 1468 from c13no.peaks (1.79, 1.79, 30.22 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HB3 GLU 53 + HB3 GLU 53 OK 100 100 - 100
HG2 ARG 78 + HG2 ARG 78 OK 54 54 - 100
Peak 1471 from c13no.peaks (4.23, 1.79, 30.22 ppm; 3.54 A):
1 out of 5 assignments used, quality = 1.00:
* HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.3-2.3 3.0=100
HA THR 56 - HB3 GLU 53 far 0 83 0 - 7.7-7.8
HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 8.6-8.7
HA3 GLY 39 - HG2 ARG 78 far 0 54 0 - 8.7-9.6
HA GLU 60 - HB3 GLU 53 far 0 97 0 - 9.9-10.3
Violated in 0 structures by 0.00 A.
Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.24 A):
2 out of 5 assignments used, quality = 1.00:
* HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.6-2.6 3.0=100
HA GLU 67 + QB ARG 70 OK 48 64 100 75 2.4-2.6 2593/3.3=26, 2481/4.0=22...(7)
HA THR 56 - HB2 GLU 53 far 0 83 0 - 6.0-6.1
HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 7.4-7.5
HA GLU 60 - HB2 GLU 53 far 0 97 0 - 9.3-9.6
Violated in 0 structures by 0.00 A.
Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.3-2.3 3.0=100
HB ILE 100 - HA GLU 353 far 0 73 0 - 9.0-9.7
HB3 ARG 124 - HA ALA 117 far 0 96 0 - 9.3-14.7
Violated in 0 structures by 0.00 A.
Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A):
1 out of 1 assignment used, quality = 0.98:
* QD PRO 38 + HA ASP 37 OK 98 100 100 98 2.1-2.1 1521=95, 2.0/1522=26...(7)
Violated in 0 structures by 0.00 A.
Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A):
1 out of 1 assignment used, quality = 0.98:
* QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 2.9-3.4 1530=83, 1521/3.0=81...(7)
Violated in 0 structures by 0.00 A.
Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A):
1 out of 1 assignment used, quality = 1.00:
* HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A):
1 out of 1 assignment used, quality = 0.98:
* HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A):
1 out of 2 assignments used, quality = 0.99:
* HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100
HD3 ARG 78 - HB3 ASP 37 far 0 93 0 - 8.8-11.2
Violated in 0 structures by 0.00 A.
Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A):
1 out of 1 assignment used, quality = 1.00:
* HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.3-2.6 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.10 A increased from 4.80 A):
1 out of 3 assignments used, quality = 0.65:
QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 4.6-4.8 2.0/1476=96, 1498/1.8=93...(8)
HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 6.0-6.8
HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 9.8-11.8
Violated in 0 structures by 0.00 A.
Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A):
0 out of 2 assignments used, quality = 0.00:
HG2 GLU 41 - HB3 ASP 37 far 0 95 0 - 7.8-11.3
HG3 GLU 76 - HB3 ASP 37 far 0 85 0 - 8.8-11.7
Violated in 20 structures by 4.30 A.
Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A):
1 out of 2 assignments used, quality = 0.94:
* HA ALA 117 + HB3 ASP 120 OK 94 97 100 97 2.8-3.5 3900/1.8=71, 3899=53...(6)
HA2 GLY 57 - HB3 ASP 420 far 0 76 0 - 6.2-6.7
Violated in 0 structures by 0.00 A.
Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A):
1 out of 3 assignments used, quality = 0.86:
HG2 PRO 58 + HB3 ASP 420 OK 86 96 100 90 3.7-4.0 1489/1.8=74, 805/4.1=38...(4)
HB VAL 119 - HB3 ASP 120 far 0 81 0 - 5.4-6.6
QG GLU 54 - HB3 ASP 420 far 0 92 0 - 8.1-9.0
Violated in 2 structures by 0.01 A.
Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.86 A increased from 4.32 A):
1 out of 1 assignment used, quality = 1.00:
* QB ALA 117 + HB3 ASP 120 OK 100 100 100 100 4.2-4.8 2.1/1485=97, 1490/1.8=78...(7)
Violated in 0 structures by 0.00 A.
Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A):
1 out of 1 assignment used, quality = 0.95:
QG2 VAL 119 + HB3 ASP 120 OK 95 96 100 99 4.0-5.1 1491/1.8=76, 806/1494=74...(5)
Violated in 4 structures by 0.08 A.
Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A):
1 out of 4 assignments used, quality = 0.90:
HG2 PRO 58 + HB2 ASP 420 OK 90 99 100 91 1.9-2.4 1486/1.8=75, 805/4.1=45...(5)
HB VAL 119 - HB2 ASP 120 far 11 90 13 - 4.2-5.7
QG GLU 54 - HB2 ASP 420 far 0 97 0 - 7.2-8.1
HG3 GLU 113 - HB2 ASP 120 far 0 57 0 - 9.5-11.5
Violated in 0 structures by 0.00 A.
Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.96 A increased from 4.40 A):
1 out of 1 assignment used, quality = 1.00:
* QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 4.6-4.9 2.1/3900=98, 1487/1.8=82...(6)
Violated in 0 structures by 0.00 A.
Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A):
1 out of 1 assignment used, quality = 0.95:
* QG2 VAL 119 + HB2 ASP 120 OK 95 96 100 99 2.8-4.1 1488/1.8=83, 1761/3.0=75...(4)
Violated in 0 structures by 0.00 A.
Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A):
1 out of 4 assignments used, quality = 0.97:
* HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 3.1-3.5 3900=97, 1485/1.8=75...(8)
HA2 GLY 57 - HB2 ASP 420 far 0 76 0 - 4.9-5.5
HA GLU 60 - HB2 ASP 420 far 0 99 0 - 9.2-9.9
HA THR 56 - HB2 ASP 420 far 0 78 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A):
1 out of 3 assignments used, quality = 0.98:
H GLY 121 + HB3 ASP 120 OK 98 100 100 98 2.8-3.0 1495/1.8=74, 597/1494=63...(6)
H GLY 128 - HB3 ASP 120 far 0 60 0 - 7.1-17.8
H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.2-9.8
Violated in 0 structures by 0.00 A.
Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.23 A):
1 out of 1 assignment used, quality = 0.95:
* H ASP 120 + HB3 ASP 120 OK 95 99 100 96 2.7-2.9 804/1.8=73, 4.1=49...(7)
Violated in 0 structures by 0.00 A.
Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.84 A):
1 out of 3 assignments used, quality = 0.97:
H GLY 121 + HB2 ASP 120 OK 97 100 100 97 3.7-3.9 1493/1.8=75, 597/1496=60...(4)
H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.5-8.8
H GLY 128 - HB2 ASP 120 far 0 60 0 - 8.6-18.5
Violated in 3 structures by 0.00 A.
Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A):
1 out of 1 assignment used, quality = 0.93:
* H ASP 120 + HB2 ASP 120 OK 93 96 100 97 2.2-2.4 1494/1.8=73, 804=65...(5)
Violated in 0 structures by 0.00 A.
Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A):
1 out of 1 assignment used, quality = 1.00:
* QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-2.2 1529=81, 1475/3.0=80...(7)
Violated in 0 structures by 0.00 A.
Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.44 A):
1 out of 3 assignments used, quality = 0.65:
QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.6-3.8 2.0/1497=87, 1483/1.8=61...(8)
HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.3-5.7
HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 9.9-10.8
Violated in 0 structures by 0.00 A.
Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.73 A increased from 3.51 A):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 3.6-3.7 3.7=99, 1.8/1556=85...(12)
Violated in 0 structures by 0.00 A.
Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 5.07 A increased from 4.77 A):
1 out of 2 assignments used, quality = 0.96:
* HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.7-4.8 2.3/1556=99, 2.3/1501=96...(13)
HB2 PRO 38 - HA2 GLY 39 far 0 96 0 - 5.8-5.9
Violated in 0 structures by 0.00 A.
Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.92 A increased from 4.63 A):
1 out of 2 assignments used, quality = 0.90:
HB3 PRO 38 + HA2 GLY 39 OK 90 100 100 91 4.5-4.7 ~640=47, ~2529=42...(5)
HB2 GLU 41 - HA2 GLY 39 poor 8 68 48 26 5.2-5.7 4.5/580=25
Violated in 0 structures by 0.00 A.
Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.39 A):
1 out of 1 assignment used, quality = 0.89:
* QB ALA 42 + HA2 GLY 39 OK 89 100 100 89 3.0-3.7 1510/1.8=65, 646/3.0=57
Violated in 0 structures by 0.00 A.
Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.54 A):
1 out of 1 assignment used, quality = 0.81:
* HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.2-2.3 3.7=84, 1.8/1506=71...(12)
Violated in 0 structures by 0.00 A.
Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.57 A):
1 out of 1 assignment used, quality = 0.99:
* HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 2.3-2.3 1554=98, 1.8/1557=74...(11)
Violated in 0 structures by 0.00 A.
Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.02 A):
1 out of 4 assignments used, quality = 0.98:
QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-4.5 2.9/1505=91, 2.9/1506=91...(11)
HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 8.7-9.1
HD3 ARG 78 - HA3 GLY 39 far 0 65 0 - 8.7-10.1
HA ARG 44 - HA3 GLY 39 far 0 96 0 - 10.0-10.3
Violated in 0 structures by 0.00 A.
Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A):
1 out of 2 assignments used, quality = 1.00:
* HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.4-4.4 2.3/1505=95, 2.3/1506=95...(11)
HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 6.4-6.4
Violated in 0 structures by 0.00 A.
Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A):
1 out of 3 assignments used, quality = 0.60:
HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.4-4.4 2.3/1505=89, 2.3/1506=89...(11)
HB3 PRO 38 - HA3 GLY 39 far 0 100 0 - 5.3-5.4
HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 6.1-6.6
Violated in 0 structures by 0.00 A.
Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.89 A increased from 4.60 A):
1 out of 1 assignment used, quality = 0.98:
* QB ALA 42 + HA3 GLY 39 OK 98 100 100 98 4.3-4.8 1504/1.8=90, 646/3.0=69, ~580=24
Violated in 0 structures by 0.00 A.
Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.47 A increased from 5.15 A):
1 out of 4 assignments used, quality = 0.98:
QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 5.2-5.2 2.9/1556=99, 2.9/1501=95...(14)
HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 8.8-9.2
HA ARG 44 - HA2 GLY 39 far 0 96 0 - 9.6-9.9
HD3 ARG 78 - HA2 GLY 39 far 0 65 0 - 9.9-11.4
Violated in 0 structures by 0.00 A.
Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A):
1 out of 1 assignment used, quality = 0.78:
* H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.4-2.4 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1513 from c13no.peaks (8.60, 4.06, 46.72 ppm; 3.97 A):
1 out of 1 assignment used, quality = 0.78:
* H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.27 A):
1 out of 1 assignment used, quality = 0.99:
* H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A):
1 out of 1 assignment used, quality = 0.91:
* QB ALA 42 + HB2 PRO 38 OK 91 99 100 91 3.9-4.2 1526/2.2=84, 646/4.4=45
Violated in 0 structures by 0.00 A.
Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.58 A):
0 out of 1 assignment used, quality = 0.00:
QD2 LEU 68 - HB2 PRO 38 far 0 97 0 - 8.1-9.2
Violated in 20 structures by 4.25 A.
Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A):
2 out of 7 assignments used, quality = 1.00:
* QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100
HA LEU 89 + HB2 PRO 112 OK 82 87 100 94 3.6-3.9 3177/2266=28, ~1129=26...(13)
HA GLN 59 - HB2 PRO 412 far 0 70 0 - 5.8-6.4
HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.6-7.0
HA LEU 65 - HB2 PRO 412 far 0 66 0 - 7.4-8.3
HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.9-8.3
HA GLN 82 - HB2 PRO 112 far 0 75 0 - 9.2-10.2
Violated in 0 structures by 0.00 A.
Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100
Violated in 0 structures by 0.00 A.
Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A):
1 out of 1 assignment used, quality = 1.00:
* HA ASP 37 + QD PRO 38 OK 100 100 100 100 2.1-2.1 1475=100, 1522/2.0=28...(7)
Violated in 0 structures by 0.00 A.
Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 4.02 A increased from 3.78 A):
1 out of 1 assignment used, quality = 0.99:
HA ASP 37 + QG PRO 38 OK 99 100 100 100 4.0-4.0 1475/2.0=98, ~1497=37...(7)
Violated in 1 structures by 0.00 A.
Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A):
1 out of 2 assignments used, quality = 1.00:
* HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100
HA CYS 49 - HG LEU 68 far 0 98 0 - 7.7-10.3
Violated in 0 structures by 0.00 A.
Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A):
1 out of 2 assignments used, quality = 1.00:
* QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100
HA LEU 65 - HG LEU 68 far 7 90 8 - 3.3-4.9
Violated in 0 structures by 0.00 A.
Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A):
1 out of 5 assignments used, quality = 1.00:
* HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100
HB2 GLN 64 - HG LEU 68 far 2 79 3 - 3.0-6.5
HG3 GLU 67 - HG LEU 68 far 0 97 0 - 3.9-7.7
HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.7-7.8
HG3 GLU 67 - QG PRO 38 far 0 99 0 - 7.8-9.5
Violated in 0 structures by 0.00 A.
Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 3.87 A):
1 out of 2 assignments used, quality = 0.80:
* QB ALA 42 + QG PRO 38 OK 80 100 100 80 3.4-3.7 1517/2.2=55, 4.7/1528=36
QB ALA 42 - HG LEU 68 far 0 99 0 - 7.5-9.5
Violated in 0 structures by 0.00 A.
Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A):
1 out of 7 assignments used, quality = 0.96:
* HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100
QB ALA 63 - HG LEU 68 far 0 71 0 - 6.6-9.6
HB2 ARG 44 - HG LEU 68 far 0 74 0 - 8.2-10.9
HB3 LEU 68 - QG PRO 38 far 0 97 0 - 8.5-10.4
HG3 ARG 70 - QG PRO 38 far 0 100 0 - 8.5-10.0
HB2 ARG 44 - QG PRO 38 far 0 76 0 - 9.0-9.9
HG3 ARG 70 - HG LEU 68 far 0 99 0 - 9.8-10.9
Violated in 0 structures by 0.00 A.
Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 4.09 A increased from 3.85 A):
1 out of 9 assignments used, quality = 0.46:
* QB ALA 43 + QG PRO 38 OK 46 100 100 46 3.8-4.0 4.7/1526=42, ~3807=7
QB ALA 43 - HG LEU 68 far 5 99 5 - 4.6-6.0
QG ARG 74 - QG PRO 38 far 0 68 0 - 5.3-6.6
QG ARG 66 - HG LEU 68 far 0 79 0 - 5.9-8.2
HG LEU 45 - HG LEU 68 far 0 99 0 - 6.3-12.1
QG ARG 48 - HG LEU 68 far 0 98 0 - 6.4-10.1
HG LEU 45 - QG PRO 38 far 0 100 0 - 7.9-11.3
QB ALA 95 - HG LEU 368 far 0 99 0 - 8.4-9.1
QG ARG 74 - HG LEU 68 far 0 66 0 - 9.7-10.4
Violated in 0 structures by 0.00 A.
Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.15 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-2.2 1497=100, 3.0/1475=87...(7)
HB3 TRP 72 - QD PRO 38 far 0 71 0 - 8.5-9.2
HD3 ARG 78 - QD PRO 38 far 0 90 0 - 9.9-11.9
Violated in 0 structures by 0.00 A.
Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A):
1 out of 1 assignment used, quality = 0.93:
* HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 2.9-3.4 1476=91, 3.0/1475=87...(7)
Violated in 0 structures by 0.00 A.
Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100
HG2 PRO 40 - QD PRO 38 far 0 100 0 - 8.3-8.4
HG3 GLU 67 - QD PRO 38 far 0 99 0 - 8.9-10.3
HG3 GLU 76 - QD PRO 38 far 0 78 0 - 9.6-11.6
Violated in 0 structures by 0.00 A.
Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A):
1 out of 2 assignments used, quality = 1.00:
* QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100
HB2 GLU 41 - QD PRO 38 far 0 99 0 - 9.7-10.0
Violated in 0 structures by 0.00 A.
Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A):
1 out of 1 assignment used, quality = 0.99:
* H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.4-2.4 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A):
1 out of 1 assignment used, quality = 0.99:
* H GLY 39 + QD PRO 38 OK 99 100 100 99 2.7-2.8 5.0=86, 645/2.0=58...(6)
Violated in 0 structures by 0.00 A.
Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A):
1 out of 7 assignments used, quality = 1.00:
* HG3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100
QB GLN 71 - QB PRO 40 far 0 60 0 - 5.4-6.6
QB GLU 85 - QB PRO 40 far 0 97 0 - 7.5-8.7
QB GLU 114 - QB PRO 40 far 0 100 0 - 8.1-10.0
QB PRO 75 - QB PRO 40 far 0 76 0 - 8.4-9.2
HG2 PRO 109 - QB PRO 40 far 0 99 0 - 9.1-12.1
QG GLU 90 - QB PRO 40 far 0 63 0 - 9.4-11.5
Violated in 0 structures by 0.00 A.
Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A):
2 out of 4 assignments used, quality = 1.00:
* QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100
HB3 ASP 120 + HG2 PRO 358 OK 69 81 95 90 3.7-4.0 1.8/1489=55, 1486=49...(5)
HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 7.1-7.6
HA ARG 44 - HG2 PRO 40 far 0 99 0 - 8.0-8.5
Violated in 0 structures by 0.00 A.
Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A):
1 out of 3 assignments used, quality = 1.00:
* QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100
HB3 TRP 72 - HG3 PRO 40 far 0 73 0 - 7.4-8.0
HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.8-9.4
Violated in 0 structures by 0.00 A.
Peak 1539 from c13no.peaks (2.27, 2.11, 27.95 ppm; 2.40 A):
1 out of 5 assignments used, quality = 1.00:
* HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100
HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.4-6.6
HG3 GLU 114 - HG3 PRO 40 far 0 100 0 - 7.4-10.3
QG GLU 54 - HG3 PRO 398 far 0 65 0 - 9.6-10.1
HB2 LEU 89 - HG3 PRO 40 far 0 100 0 - 9.7-11.2
Violated in 0 structures by 0.00 A.
Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A):
1 out of 1 assignment used, quality = 0.99:
* HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 3.0-3.0 2.3=100
Violated in 0 structures by 0.00 A.
Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A):
1 out of 3 assignments used, quality = 1.00:
* HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-2.3 2.3=100
HA GLU 54 - HG2 PRO 58 far 0 83 0 - 6.4-6.6
QA GLY 128 - HG2 PRO 358 far 0 94 0 - 7.3-19.3
Violated in 0 structures by 0.00 A.
Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.23 A):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.3 2.3=100
Violated in 0 structures by 0.00 A.
Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A):
2 out of 3 assignments used, quality = 1.00:
* HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.7-2.7 2.3=100
HD3 PRO 98 + HG3 PRO 98 OK 57 57 100 100 2.3-2.3 2.3=100
QA GLY 128 - HG3 PRO 98 far 0 61 0 - 7.5-23.6
Violated in 0 structures by 0.00 A.
Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 4.23 A increased from 3.76 A):
1 out of 1 assignment used, quality = 0.99:
* HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 4.0-4.0 3.8=100
Violated in 0 structures by 0.00 A.
Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 4.08 A increased from 3.84 A):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100
Violated in 0 structures by 0.00 A.
Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 5.46 A increased from 4.60 A):
1 out of 3 assignments used, quality = 0.48:
* HB2 ASP 37 + HD3 PRO 40 OK 48 76 100 63 4.8-5.5 642/641=63
HD3 ARG 78 - HD3 PRO 40 far 0 100 0 - 6.5-7.9
HB3 TRP 72 - HD3 PRO 40 far 0 99 0 - 7.8-8.2
Violated in 3 structures by 0.00 A.
Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 3.0-3.0 2.3=100
HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 8.2-8.4
HG3 GLU 114 - HD3 PRO 40 far 0 100 0 - 9.4-12.0
Violated in 0 structures by 0.00 A.
Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A):
0 out of 4 assignments used, quality = 0.00:
HB2 ASP 37 - HD2 PRO 40 far 0 76 0 - 5.8-6.7
QB TYR 52 - HD3 PRO 398 far 0 87 0 - 7.1-7.4
HD3 ARG 78 - HD2 PRO 40 far 0 100 0 - 7.5-8.9
HB3 TRP 72 - HD2 PRO 40 far 0 99 0 - 8.3-8.5
Violated in 20 structures by 1.42 A.
Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A):
2 out of 9 assignments used, quality = 0.96:
* HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-2.3 2.3=100
QG GLU 125 + HD2 PRO 126 OK 30 48 90 70 1.9-4.4 4.5=37, 3.4/4083=26...(5)
HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 5.2-5.3
QG GLU 54 - HD2 PRO 426 far 0 63 0 - 7.3-14.3
QG GLU 125 - HD3 PRO 98 far 0 68 0 - 7.6-18.4
QG GLU 54 - HD3 PRO 398 far 0 85 0 - 8.2-8.7
HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 8.3-8.4
HG3 GLU 114 - HD2 PRO 40 far 0 97 0 - 8.4-10.8
HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 8.7-16.4
Violated in 0 structures by 0.00 A.
Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A):
1 out of 2 assignments used, quality = 1.00:
* HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 2.3-2.3 1506=99, 1557/1.8=74...(11)
HA LEU 86 - HD3 PRO 40 far 0 73 0 - 9.4-10.7
Violated in 0 structures by 0.00 A.
Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.78 A increased from 3.55 A):
1 out of 3 assignments used, quality = 1.00:
* HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 3.6-3.7 3.7=100
HA ALA 42 - HD3 PRO 40 far 0 99 0 - 8.1-8.4
HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.7-9.2
Violated in 0 structures by 0.00 A.
Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A):
1 out of 4 assignments used, quality = 1.00:
* HA2 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.8-2.8 3.7=65, 1.8/1557=63...(13)
HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.8-6.8
HA ALA 42 - HD2 PRO 40 far 0 99 0 - 7.0-7.5
HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.7-9.0
Violated in 0 structures by 0.00 A.
Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A):
1 out of 3 assignments used, quality = 0.99:
* HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.2-2.3 3.7=81, 1.8/1556=79...(12)
HA LEU 86 - HD2 PRO 40 far 0 63 0 - 9.7-10.7
HA LEU 118 - HD2 PRO 126 far 0 44 0 - 9.9-16.9
Violated in 0 structures by 0.00 A.
Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A):
1 out of 2 assignments used, quality = 0.89:
H GLU 41 + HD3 PRO 40 OK 89 92 100 97 3.8-3.9 1560/1.8=79, 1562/2.3=74
H LEU 73 - HD3 PRO 40 far 0 93 0 - 7.8-8.5
Violated in 0 structures by 0.00 A.
Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A):
1 out of 1 assignment used, quality = 0.99:
* H GLY 39 + HD3 PRO 40 OK 99 99 100 100 4.1-4.2 641=98, 3.0/1554=84...(13)
Violated in 0 structures by 0.00 A.
Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A):
1 out of 4 assignments used, quality = 0.89:
H GLU 41 + HD2 PRO 40 OK 89 92 100 97 2.6-2.7 1558/1.8=79, 1562/2.3=74
H ARG 124 - HD2 PRO 126 far 0 48 0 - 5.6-7.7
H GLY 121 - HD2 PRO 126 far 0 68 0 - 8.1-14.6
H LEU 73 - HD2 PRO 40 far 0 93 0 - 8.7-9.4
Violated in 0 structures by 0.00 A.
Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.69 A):
1 out of 1 assignment used, quality = 0.99:
* H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.5-4.6 4.8=92, 3.0/1556=89...(12)
Violated in 0 structures by 0.00 A.
Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A):
1 out of 2 assignments used, quality = 0.94:
H GLU 41 + HG3 PRO 40 OK 94 98 100 95 3.8-4.2 1558/2.3=70, 1560/2.3=69
H LEU 73 - HG3 PRO 40 far 0 83 0 - 7.1-8.4
Violated in 0 structures by 0.00 A.
Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A):
0 out of 3 assignments used, quality = 0.00:
H GLN 101 - HG3 PRO 98 far 0 58 0 - 7.1-7.3
H GLY 127 - HG3 PRO 98 far 0 47 0 - 8.4-22.9
H SER 79 - HG3 PRO 40 far 0 57 0 - 8.8-10.1
Violated in 20 structures by 2.50 A.
Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A):
2 out of 5 assignments used, quality = 0.98:
H GLU 41 + HG2 PRO 40 OK 96 100 100 96 2.3-2.7 1562/1.8=73, 1558/2.3=60
H GLY 121 + HG2 PRO 358 OK 60 99 63 97 4.9-5.1 597/805=79, 1495/1489=57...(4)
H LEU 73 - HG2 PRO 40 far 0 68 0 - 7.6-8.7
H ALA 115 - HG2 PRO 358 far 0 83 0 - 7.6-7.9
H VAL 104 - HG2 PRO 358 far 0 99 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A):
1 out of 2 assignments used, quality = 0.99:
* HD1 TRP 72 + QB PRO 40 OK 99 99 100 100 1.7-1.8 51/2.2=91, 220=88...(9)
H LEU 86 - QB PRO 40 far 0 99 0 - 7.4-8.4
Violated in 0 structures by 0.00 A.
Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 41 + QB PRO 40 OK 100 100 100 100 3.1-3.4 4.0=100
H ARG 70 - QB PRO 40 far 0 100 0 - 8.1-9.1
Violated in 0 structures by 0.00 A.
Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.2-2.8 3.0=100
HG LEU 86 - HG3 GLU 41 far 0 97 0 - 9.0-13.4
QB ARG 48 - HG3 GLU 41 far 0 95 0 - 9.8-11.0
Violated in 0 structures by 0.00 A.
Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.35 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.6-4.2 4.2=100
HA PRO 109 - HG3 GLU 41 far 0 100 0 - 8.2-10.6
Violated in 0 structures by 0.00 A.
Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 3.5-4.2 4.2=100
HA PRO 109 - HG2 GLU 41 far 0 100 0 - 8.0-11.0
Violated in 0 structures by 0.00 A.
Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A):
1 out of 2 assignments used, quality = 0.96:
H ARG 46 + HA ALA 43 OK 96 100 100 96 3.1-3.4 664/1584=64, 127/3.6=43...(7)
! H ARG 46 - HA ALA 42 far 2 95 3 - 4.6-5.1
Violated in 0 structures by 0.00 A.
Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A):
3 out of 5 assignments used, quality = 1.00:
* H ALA 42 + HA ALA 42 OK 96 96 100 100 2.8-2.9 3.0=100
H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 3.0=100
H ALA 43 + HA ALA 42 OK 76 83 100 91 3.5-3.6 3.6=73, 698/2.1=59...(5)
H ALA 42 - HA ALA 43 far 0 100 0 - 5.1-5.4
HE21 GLN 71 - HA ALA 43 far 0 97 0 - 5.9-7.8
Violated in 0 structures by 0.00 A.
Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A):
2 out of 2 assignments used, quality = 0.94:
H LEU 45 + HA ALA 43 OK 81 87 100 93 3.9-4.2 126/1576=52, 124/3.6=51...(5)
* H LEU 45 + HA ALA 42 OK 70 79 100 89 3.8-4.1 3.7/1583=57, 688/1581=46...(5)
Violated in 0 structures by 0.00 A.
Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.29 A):
2 out of 2 assignments used, quality = 0.85:
H ARG 44 + HA ALA 43 OK 73 73 100 100 3.5-3.6 3.6=100
* H ARG 44 + HA ALA 42 OK 44 66 73 92 4.5-5.0 121/3.6=64, 579/3.0=58...(6)
Violated in 0 structures by 0.00 A.
Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A):
2 out of 5 assignments used, quality = 0.91:
QD ARG 46 + HA ALA 43 OK 82 84 100 97 2.7-3.6 2.9/1584=68, 661/1576=46...(7)
* QD ARG 46 + HA ALA 42 OK 49 92 83 65 3.9-5.2 694/3.6=38, 1797/2.1=33
HB2 PHE 50 - HA ALA 43 far 0 75 0 - 8.8-10.5
HD2 ARG 70 - HA ALA 43 far 0 90 0 - 8.8-10.2
HA LEU 73 - HA ALA 43 far 0 95 0 - 9.5-9.8
Violated in 0 structures by 0.00 A.
Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A):
1 out of 4 assignments used, quality = 0.89:
* QD1 LEU 45 + HA ALA 42 OK 89 94 100 94 1.9-3.1 1948=80, 3.1/1583=52...(5)
QD1 LEU 45 - HA ALA 43 far 2 99 3 - 3.3-6.1
QD1 LEU 89 - HA ALA 42 far 0 91 0 - 8.6-10.2
QD1 LEU 89 - HA ALA 43 far 0 97 0 - 9.3-10.4
Violated in 0 structures by 0.00 A.
Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A):
1 out of 3 assignments used, quality = 0.97:
* QD2 LEU 68 + HA ALA 43 OK 97 100 100 97 3.8-4.2 2504/2.1=83...(5)
QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.6-8.2
QD2 LEU 87 - HA ALA 343 far 0 60 0 - 8.9-9.7
Violated in 0 structures by 0.00 A.
Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.67 A):
1 out of 5 assignments used, quality = 0.66:
* HB2 LEU 45 + HA ALA 42 OK 66 95 100 70 3.1-3.8 3.1/1581=55, 685/680=21...(4)
HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.6-5.6
QB ARG 48 - HA ALA 43 far 0 78 0 - 7.3-8.3
HB2 ARG 108 - HA ALA 42 far 0 95 0 - 8.0-10.5
QB ARG 48 - HA ALA 42 far 0 71 0 - 8.2-9.0
Violated in 4 structures by 0.02 A.
Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A):
1 out of 2 assignments used, quality = 0.90:
* QB ARG 46 + HA ALA 43 OK 90 99 100 91 2.5-2.9 664/1576=45, 1627/2.1=41...(7)
QB ARG 46 - HA ALA 42 far 0 93 0 - 5.2-6.0
Violated in 0 structures by 0.00 A.
Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 5.13 A increased from 4.83 A):
1 out of 7 assignments used, quality = 0.32:
HG2 GLU 41 + HA ALA 42 OK 32 66 100 49 4.1-4.9 ~701=48
HB2 PRO 38 - HA ALA 42 far 0 63 0 - 7.0-7.4
HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.1-8.6
HB2 PRO 38 - HA ALA 43 far 0 71 0 - 7.4-7.8
HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.4-7.8
HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.7-9.1
HB2 GLN 64 - HA ALA 43 far 0 98 0 - 9.7-11.2
Violated in 0 structures by 0.00 A.
Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A):
1 out of 5 assignments used, quality = 0.98:
* QQG VAL 104 + HA ALA 102 OK 98 100 100 98 4.1-4.3 1219/513=60, 3583/3.6=49...(8)
QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.3-6.4
QD1 LEU 122 - HA ALA 102 far 0 100 0 - 6.6-7.5
QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.8-8.4
QD1 ILE 100 - HA ALA 102 far 0 99 0 - 8.0-8.5
Violated in 1 structures by 0.00 A.
Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.47 A):
1 out of 3 assignments used, quality = 0.96:
* QB GLN 105 + HA ALA 102 OK 96 99 100 96 2.8-3.3 2.1/1588=51, 1216/513=43...(10)
HG3 PRO 98 - HA ALA 102 far 0 95 0 - 9.5-9.8
HG2 PRO 109 - HA ALA 102 far 0 89 0 - 9.6-10.4
Violated in 0 structures by 0.00 A.
Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A):
1 out of 3 assignments used, quality = 0.76:
* QG GLN 105 + HA ALA 102 OK 76 76 100 100 2.1-3.3 2.1/1587=86, 4095=71...(11)
HG2 GLN 101 - HA ALA 102 far 0 100 0 - 5.0-5.3
HB2 PRO 98 - HA ALA 102 far 0 78 0 - 7.6-8.0
Violated in 0 structures by 0.00 A.
Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.98 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A):
0 out of 1 assignment used, quality = 0.00:
HD2 PRO 109 - HA ALA 102 far 0 73 0 - 8.7-9.3
Violated in 20 structures by 5.04 A.
Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.88 A):
1 out of 1 assignment used, quality = 0.99:
* HE21 GLN 105 + HA ALA 102 OK 99 99 100 100 3.4-4.1 496=99, 2.9/1588=80...(9)
Violated in 0 structures by 0.00 A.
Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A):
1 out of 2 assignments used, quality = 0.93:
* H ARG 103 + HA ALA 102 OK 93 93 100 100 3.4-3.5 3.6=100
H ILE 100 - HA ALA 102 far 0 98 0 - 6.9-7.1
Violated in 0 structures by 0.00 A.
Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.69 A):
1 out of 2 assignments used, quality = 1.00:
* H ALA 102 + HA ALA 102 OK 100 100 100 100 2.8-2.8 2.9=100
H GLY 106 - HA ALA 102 far 0 92 0 - 4.9-5.2
Violated in 0 structures by 0.00 A.
Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A):
1 out of 1 assignment used, quality = 1.00:
* H GLN 105 + HA ALA 102 OK 100 100 100 100 3.7-3.9 513=98, 1216/1587=77...(10)
Violated in 0 structures by 0.00 A.
Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 3.1-3.4 8215/8145=77, 888/882=75...(14)
Violated in 0 structures by 0.00 A.
Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 5.04 A increased from 4.48 A):
1 out of 1 assignment used, quality = 0.87:
* QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 2.9-4.8 2.1/1595=87, 889/882=83...(11)
Violated in 0 structures by 0.00 A.
Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A):
1 out of 1 assignment used, quality = 0.96:
* QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 4.1-4.4 2.1/1598=91, 281/277=65...(9)
Violated in 0 structures by 0.00 A.
Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A):
1 out of 3 assignments used, quality = 0.99:
* QD1 LEU 65 + QB ALA 61 OK 99 100 100 99 1.9-3.7 2395/8145=56...(11)
QD2 LEU 89 - QB ALA 361 far 0 93 0 - 6.8-7.6
QD1 LEU 87 - QB ALA 361 far 0 96 0 - 8.4-9.0
Violated in 0 structures by 0.00 A.
Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.75 A increased from 4.22 A):
2 out of 3 assignments used, quality = 0.96:
QG2 VAL 119 + QB ALA 361 OK 87 93 98 95 5.0-5.3 8189/233=69, 3977/158=52...(5)
* HG LEU 65 + QB ALA 61 OK 70 83 85 100 3.7-5.7 2.1/1598=92, 2.1/1597=77...(8)
QD2 LEU 68 - QB ALA 61 far 0 60 0 - 7.6-8.2
Violated in 2 structures by 0.01 A.
Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.77 A increased from 3.55 A):
1 out of 3 assignments used, quality = 0.92:
* QG2 THR 56 + QB ALA 61 OK 92 93 100 99 3.5-3.7 1768=68, 894/892=56...(9)
HB3 LEU 62 - QB ALA 61 far 0 89 0 - 5.3-5.4
HG3 GLN 91 - QB ALA 361 far 0 87 0 - 8.1-8.8
Violated in 0 structures by 0.00 A.
Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A):
0 out of 2 assignments used, quality = 0.00:
QB ALA 55 - QB ALA 61 far 0 97 0 - 6.5-6.8
QB ALA 115 - QB ALA 361 far 0 87 0 - 6.5-6.8
Violated in 20 structures by 2.51 A.
Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A):
1 out of 1 assignment used, quality = 0.68:
* QB TYR 52 + QB ALA 61 OK 68 68 100 100 4.0-4.5 2.3/1665=97, 4.0/1664=75...(6)
Violated in 0 structures by 0.00 A.
Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A):
1 out of 8 assignments used, quality = 0.80:
HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.7-3.8 3.0/882=84, 2368/1598=51...(11)
HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.5-5.7
HA GLU 54 - QB ALA 61 far 0 60 0 - 5.7-6.1
HA GLU 113 - QB ALA 361 far 0 100 0 - 7.1-7.3
HA ARG 66 - QB ALA 61 far 0 100 0 - 7.6-8.5
HD2 PRO 97 - QB ALA 361 far 0 90 0 - 7.7-8.1
HA3 GLY 94 - QB ALA 361 far 0 93 0 - 8.6-9.0
HD3 PRO 112 - QB ALA 361 far 0 100 0 - 9.0-9.3
Violated in 0 structures by 0.00 A.
Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A):
2 out of 5 assignments used, quality = 0.98:
* HA GLN 59 + QB ALA 61 OK 94 96 100 99 4.8-5.0 877/882=75, 3.5/1671=54...(8)
HA PHE 92 + QB ALA 361 OK 64 71 100 90 3.8-4.2 84/266=49, 3240/277=36...(7)
HA PRO 112 - QB ALA 361 far 0 96 0 - 6.7-7.0
HA GLN 91 - QB ALA 361 far 0 100 0 - 7.6-8.1
QA GLY 127 - QB ALA 361 far 0 100 0 - 9.8-17.9
Violated in 0 structures by 0.00 A.
Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A):
1 out of 1 assignment used, quality = 0.93:
* HA PRO 58 + QB ALA 61 OK 93 100 100 93 2.3-2.5 46/233=47, 42/244=43...(7)
Violated in 0 structures by 0.00 A.
Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.34 A increased from 4.09 A):
1 out of 2 assignments used, quality = 0.59:
HG3 GLU 60 + QB ALA 61 OK 59 63 98 97 4.0-4.6 5.0/1671=38...(10)
HB VAL 88 - QB ALA 361 far 0 100 0 - 7.1-8.3
Violated in 3 structures by 0.02 A.
Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A):
2 out of 8 assignments used, quality = 0.89:
* QG GLU 53 + QB ALA 61 OK 78 96 100 82 2.9-3.4 2078/1600=38...(6)
HB2 GLU 60 + QB ALA 61 OK 48 92 55 96 4.1-4.3 891/892=50, 3.0/1606=42...(9)
HB3 GLN 64 - QB ALA 61 far 0 100 0 - 5.9-6.3
HB2 LEU 68 - QB ALA 61 far 0 78 0 - 7.4-9.1
QB GLU 67 - QB ALA 61 far 0 85 0 - 7.6-8.2
QG GLU 90 - QB ALA 361 far 0 100 0 - 8.9-10.9
QB GLU 85 - QB ALA 361 far 0 87 0 - 9.4-10.1
QB GLU 114 - QB ALA 361 far 0 65 0 - 9.6-10.0
Violated in 0 structures by 0.00 A.
Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.06 A):
0 out of 2 assignments used, quality = 0.00:
HG3 PRO 58 - QB ALA 61 far 0 65 0 - 5.5-5.6
HG3 GLU 113 - QB ALA 361 far 0 100 0 - 7.9-9.0
Violated in 20 structures by 1.40 A.
Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A):
1 out of 1 assignment used, quality = 0.99:
* QD1 LEU 96 + QG2 ILE 100 OK 99 100 100 99 1.7-2.1 2.1/3465=54, 3317=44...(30)
Violated in 0 structures by 0.00 A.
Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A):
1 out of 1 assignment used, quality = 0.51:
* QG1 VAL 119 + QG2 ILE 100 OK 51 63 100 81 1.8-2.0 3951/1609=28...(12)
Violated in 1 structures by 0.00 A.
Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A):
2 out of 3 assignments used, quality = 1.00:
* HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.0-2.2 3.2=100
HB2 LEU 96 + QG2 ILE 100 OK 64 65 100 98 2.9-3.4 3.2/1609=51, 3.2/3465=47...(22)
HB3 LEU 122 - QG2 ILE 100 far 0 100 0 - 3.9-5.2
Violated in 0 structures by 0.00 A.
Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 4.16 A increased from 3.51 A):
1 out of 6 assignments used, quality = 0.67:
HB2 GLN 101 + QG2 ILE 100 OK 67 68 100 98 3.9-4.1 4.1/1677=51...(15)
HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 5.3-5.7
QB GLU 99 - QG2 ILE 100 far 0 92 0 - 5.5-5.6
HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 5.7-5.8
QB GLU 54 - QG2 ILE 400 far 0 95 0 - 6.2-6.8
HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 7.7-11.2
Violated in 1 structures by 0.02 A.
Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.53 A increased from 4.03 A):
1 out of 3 assignments used, quality = 0.95:
QG GLU 99 + QG2 ILE 100 OK 95 96 100 100 4.3-4.5 3457/2.1=64, 3477/3.2=64...(10)
QB GLN 107 - QG2 ILE 100 far 0 65 0 - 6.1-6.5
QG GLU 125 - QG2 ILE 100 far 0 78 0 - 7.3-10.1
Violated in 0 structures by 0.00 A.
Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 4.17 A increased from 3.92 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 4.0-4.2 2728/3.2=70, 3378/2.1=70...(30)
QD ARG 103 - QG2 ILE 100 far 2 100 3 - 1.9-5.8
QD ARG 124 - QG2 ILE 100 far 0 87 0 - 5.7-9.7
Violated in 2 structures by 0.00 A.
Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A):
2 out of 6 assignments used, quality = 0.90:
* HD2 PRO 97 + QG2 ILE 100 OK 81 81 100 100 2.6-2.8 1.8/1614=74...(33)
HA VAL 104 + QG2 ILE 100 OK 49 100 58 86 4.5-4.9 3.0/1676=55...(6)
HD3 PRO 58 - QG2 ILE 400 far 0 87 0 - 7.0-7.5
HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 8.1-8.3
HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 9.4-12.6
HA GLU 113 - QG2 ILE 100 far 0 100 0 - 9.5-9.9
Violated in 0 structures by 0.00 A.
Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.17 A):
1 out of 3 assignments used, quality = 0.97:
* HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.3-2.6 3.2=100
HA PHE 92 - QG2 ILE 100 far 0 60 0 - 7.6-7.9
HA GLU 90 - QG2 ILE 100 far 0 90 0 - 9.3-9.8
Violated in 0 structures by 0.00 A.
Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.66 A increased from 3.44 A):
1 out of 1 assignment used, quality = 0.99:
QD2 LEU 62 + QB ALA 416 OK 99 99 100 100 3.0-3.6 2.1/1619=82, 8208=65...(17)
Violated in 4 structures by 0.00 A.
Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.08 A):
1 out of 1 assignment used, quality = 0.99:
QD1 LEU 62 + QB ALA 416 OK 99 99 100 100 1.6-1.8 8301=88, 2.1/1618=49...(25)
Violated in 0 structures by 0.00 A.
Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.43 A increased from 3.23 A):
2 out of 5 assignments used, quality = 1.00:
HB3 PRO 58 + QB ALA 416 OK 100 100 100 100 3.1-3.4 2138=81, 2.3/1621=62...(13)
QB GLN 59 + QB ALA 416 OK 55 57 100 96 3.7-3.9 2.5/1622=52, 3.2/840=39...(9)
HB2 PRO 112 - QB ALA 116 far 0 87 0 - 4.3-4.7
HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.8-7.8
HB2 GLU 125 - QB ALA 116 far 0 81 0 - 9.2-14.5
Violated in 0 structures by 0.00 A.
Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A):
1 out of 7 assignments used, quality = 0.88:
HG2 PRO 58 + QB ALA 416 OK 88 89 100 99 3.0-3.4 2.3/2138=59, 2.3/2132=49...(13)
HB VAL 119 - QB ALA 116 far 0 68 0 - 4.2-6.2
HG3 GLU 113 - QB ALA 116 far 0 83 0 - 4.3-5.3
HG3 GLU 114 - QB ALA 116 far 0 68 0 - 7.1-7.3
HG3 GLU 85 - QB ALA 116 far 0 92 0 - 7.5-8.2
QG GLU 54 - QB ALA 416 far 0 83 0 - 7.9-8.4
HB2 LEU 89 - QB ALA 116 far 0 78 0 - 8.4-8.6
Violated in 0 structures by 0.00 A.
Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.81 A increased from 3.59 A):
1 out of 4 assignments used, quality = 0.70:
HG3 GLN 59 + QB ALA 416 OK 70 71 100 99 2.5-3.9 2205=51, 1.8/2206=51...(8)
HG2 GLU 60 - QB ALA 416 far 0 87 0 - 7.9-8.3
QG GLN 107 - QB ALA 116 far 0 93 0 - 8.3-8.8
QG GLN 105 - QB ALA 116 far 0 73 0 - 9.7-11.3
Violated in 2 structures by 0.00 A.
Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A):
1 out of 9 assignments used, quality = 0.90:
* HA GLU 113 + QB ALA 116 OK 90 92 100 98 2.1-2.6 3842=70, 975/981=39...(13)
HD3 PRO 58 - QB ALA 416 far 0 100 0 - 4.1-4.5
HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.9-7.1
QA GLY 128 - QB ALA 116 far 0 71 0 - 7.3-18.9
HA GLU 54 - QB ALA 416 far 0 87 0 - 7.8-8.2
HA VAL 104 - QB ALA 116 far 0 90 0 - 8.4-8.7
HD2 PRO 97 - QB ALA 116 far 0 100 0 - 8.8-9.3
HA ARG 66 - QB ALA 416 far 0 95 0 - 9.1-9.8
HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.5-9.6
Violated in 0 structures by 0.00 A.
Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A):
1 out of 5 assignments used, quality = 0.95:
HA ALA 117 + QB ALA 116 OK 95 96 100 99 3.8-3.9 2.9/1294=75, 2075=60...(9)
HA2 GLY 57 - QB ALA 416 far 0 81 0 - 5.7-6.1
HA GLU 60 - QB ALA 416 far 0 99 0 - 6.5-6.7
HA THR 56 - QB ALA 416 far 0 73 0 - 9.3-9.5
HA GLU 53 - QB ALA 416 far 0 100 0 - 9.9-10.3
Violated in 0 structures by 0.00 A.
Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A):
1 out of 1 assignment used, quality = 1.00:
HA PRO 58 + QB ALA 416 OK 100 100 100 100 3.8-4.0 2.3/2138=89, 2.3/2132=81...(12)
Violated in 0 structures by 0.00 A.
Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A):
0 out of 2 assignments used, quality = 0.00:
HG2 GLN 91 - QB ALA 343 far 0 63 0 - 8.0-8.6
QB ARG 66 - QB ALA 43 far 0 100 0 - 8.4-9.1
Violated in 20 structures by 3.82 A.
Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 4.23 A increased from 3.76 A):
1 out of 3 assignments used, quality = 0.72:
* QB ARG 46 + QB ALA 43 OK 72 73 100 98 3.8-4.1 1584/2.1=69...(8)
HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.6-7.4
HB2 LEU 65 - QB ALA 43 far 0 100 0 - 9.6-10.0
Violated in 0 structures by 0.00 A.
Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A):
1 out of 6 assignments used, quality = 0.37:
* QB GLN 71 + QB ALA 43 OK 37 97 100 39 1.8-2.2 2341/1652=39
QB GLU 67 - QB ALA 43 far 0 99 0 - 5.6-7.2
HG3 PRO 40 - QB ALA 43 far 0 85 0 - 6.2-6.9
QG GLU 90 - QB ALA 43 far 0 97 0 - 8.4-10.7
HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.5-10.0
HG3 MET 83 - QB ALA 43 far 0 83 0 - 9.1-10.6
Violated in 0 structures by 0.00 A.
Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A):
2 out of 4 assignments used, quality = 0.99:
* HB3 TRP 72 + QB ALA 43 OK 89 90 100 98 2.4-2.7 3.0/1632=59, 2633=56...(13)
HA ARG 44 + QB ALA 43 OK 87 93 100 93 3.7-3.8 3.0/716=58, 3.0/1825=25...(13)
QB PRO 40 - QB ALA 43 far 7 97 8 - 4.1-4.7
HD3 ARG 78 - QB ALA 43 far 0 71 0 - 7.7-9.9
Violated in 0 structures by 0.00 A.
Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A):
2 out of 3 assignments used, quality = 0.78:
* HB2 TRP 72 + QB ALA 43 OK 65 65 100 100 1.8-1.9 3.0/1632=76, 1.8/2633=75...(9)
HB2 PHE 47 + QB ALA 43 OK 38 81 75 62 4.0-4.8 1976/2633=31...(5)
HD2 ARG 108 - QB ALA 43 far 0 76 0 - 9.7-13.5
Violated in 0 structures by 0.00 A.
Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A):
1 out of 1 assignment used, quality = 0.61:
* HA PRO 40 + QB ALA 43 OK 61 96 100 63 2.7-3.5 740/1654=39, 51/1651=31...(4)
Violated in 2 structures by 0.00 A.
Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A):
1 out of 1 assignment used, quality = 0.83:
* HA TRP 72 + QB ALA 43 OK 83 93 100 89 2.3-2.7 2.9/1652=42, 3.0/2633=36...(7)
Violated in 0 structures by 0.00 A.
Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A):
1 out of 3 assignments used, quality = 0.99:
* QD2 LEU 68 + QB ALA 43 OK 99 100 100 99 3.4-3.8 2504=87, 1582/2.1=61...(9)
HG LEU 65 - QB ALA 43 far 0 99 0 - 8.4-10.2
Violated in 0 structures by 0.00 A.
Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QE MET 83 + QE MET 83 OK 100 100 - 100
Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.12 A):
0 out of 4 assignments used, quality = 0.00:
QD1 LEU 73 - QE MET 83 far 0 100 0 - 4.6-6.4
QD1 LEU 73 - QE MET 383 far 0 100 0 - 5.5-6.9
Violated in 20 structures by 1.70 A.
Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A):
0 out of 6 assignments used, quality = 0.00:
QD1 LEU 84 - QE MET 83 far 0 100 0 - 4.0-4.7
QD1 LEU 84 - QE MET 383 far 0 100 0 - 4.4-5.1
QD1 LEU 87 - QE MET 83 far 0 100 0 - 7.2-8.5
QD1 LEU 87 - QE MET 383 far 0 100 0 - 7.7-9.0
Violated in 20 structures by 1.43 A.
Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.0-2.2 3.4=100
HG2 MET 83 - QE MET 383 far 0 100 0 - 4.4-6.6
HB2 CYS 69 - QE MET 83 far 0 100 0 - 9.5-10.6
HB2 CYS 69 - QE MET 383 far 0 100 0 - 9.8-11.1
Violated in 0 structures by 0.00 A.
Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A):
0 out of 1 assignment used, quality = 0.00:
HB VAL 77 - QE MET 83 far 0 99 0 - 6.0-6.7
Violated in 20 structures by 3.28 A.
Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A):
1 out of 5 assignments used, quality = 0.77:
* HA LYS 80 + QE MET 83 OK 77 98 100 78 2.0-3.0 730/8123=24, 3.0/1650=20...(9)
HA LYS 80 - QE MET 383 far 0 98 0 - 4.4-5.4
HA LEU 84 - QE MET 83 far 0 87 0 - 6.6-7.2
HA LEU 84 - QE MET 383 far 0 87 0 - 7.6-8.3
HA ARG 66 - QE MET 383 far 0 85 0 - 9.9-11.5
Violated in 0 structures by 0.00 A.
Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 4.23 A increased from 3.56 A):
1 out of 2 assignments used, quality = 0.99:
* HA MET 83 + QE MET 83 OK 99 100 100 99 3.6-4.3 3.0/2977=71, 3.0/1648=70...(7)
HA MET 83 - QE MET 383 far 0 100 0 - 6.6-7.8
Violated in 1 structures by 0.00 A.
Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A):
0 out of 7 assignments used, quality = 0.00:
HD3 PRO 75 - QE MET 83 far 0 63 0 - 4.7-5.2
HA LEU 73 - QE MET 83 far 0 60 0 - 5.4-6.4
HD3 PRO 75 - QE MET 383 far 0 63 0 - 6.1-7.1
QD ARG 74 - QE MET 83 far 0 97 0 - 6.8-7.4
HA LEU 73 - QE MET 383 far 0 60 0 - 8.9-9.8
HD2 ARG 70 - QE MET 83 far 0 78 0 - 9.2-10.2
HD2 ARG 70 - QE MET 383 far 0 78 0 - 10.0-11.3
Violated in 20 structures by 0.61 A.
Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.40 A increased from 3.91 A):
1 out of 2 assignments used, quality = 0.89:
HD2 ARG 78 + QE MET 83 OK 89 92 100 97 3.5-4.6 4.0/1645=72...(9)
HD2 ARG 78 - QE MET 383 far 0 92 0 - 8.7-10.1
Violated in 3 structures by 0.02 A.
Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A):
1 out of 2 assignments used, quality = 0.65:
HA PRO 75 + QE MET 83 OK 65 99 100 66 1.8-2.2 2714/1647=41...(3)
HA PRO 75 - QE MET 383 far 0 99 0 - 5.5-6.7
Violated in 0 structures by 0.00 A.
Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A):
2 out of 6 assignments used, quality = 0.98:
HA SER 79 + QE MET 83 OK 85 100 100 85 2.2-2.7 3.0/1034=48, 3.6/1650=46...(6)
HB2 SER 79 + QE MET 83 OK 83 100 100 83 4.1-4.4 4.5/1650=39, 4.2/1034=37...(6)
HA VAL 77 - QE MET 83 far 0 76 0 - 5.1-5.6
HA SER 79 - QE MET 383 far 0 100 0 - 7.1-8.1
HB2 SER 79 - QE MET 383 far 0 100 0 - 8.5-9.5
HA VAL 77 - QE MET 383 far 0 76 0 - 9.4-10.3
Violated in 0 structures by 0.00 A.
Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.85 A):
1 out of 6 assignments used, quality = 0.88:
HB3 ARG 78 + QE MET 83 OK 88 100 100 89 2.0-2.9 1026/1647=25...(13)
HG3 ARG 70 - QE MET 83 far 0 100 0 - 7.3-8.0
HB3 ARG 78 - QE MET 383 far 0 100 0 - 7.3-8.3
HG3 ARG 70 - QE MET 383 far 0 100 0 - 8.3-9.4
Violated in 1 structures by 0.00 A.
Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A):
1 out of 4 assignments used, quality = 0.91:
H GLN 82 + QE MET 83 OK 91 92 100 99 3.3-4.1 347/1070=71...(10)
H GLU 85 - QE MET 83 far 0 99 0 - 6.2-6.8
H GLN 82 - QE MET 383 far 0 92 0 - 7.7-8.8
H GLU 85 - QE MET 383 far 0 99 0 - 8.9-9.8
Violated in 0 structures by 0.00 A.
Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A):
1 out of 4 assignments used, quality = 0.83:
H ARG 78 + QE MET 83 OK 83 87 100 95 2.9-3.5 1026/1645=51...(11)
H LEU 84 - QE MET 83 far 0 100 0 - 4.6-5.2
H LEU 84 - QE MET 383 far 0 100 0 - 6.7-7.6
H ARG 78 - QE MET 383 far 0 87 0 - 7.9-8.8
Violated in 0 structures by 0.00 A.
Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A):
1 out of 2 assignments used, quality = 0.93:
* H MET 83 + QE MET 83 OK 93 93 100 100 2.3-3.3 1070=81, 1068/3.4=54...(13)
H MET 83 - QE MET 383 far 0 93 0 - 6.5-7.5
Violated in 0 structures by 0.00 A.
Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 5.00 A increased from 4.70 A):
1 out of 2 assignments used, quality = 1.00:
H GLU 81 + QE MET 83 OK 100 100 100 100 4.4-4.9 3.6/1639=90, 335/1646=68...(8)
H GLU 81 - QE MET 383 far 0 100 0 - 7.0-8.3
Violated in 0 structures by 0.00 A.
Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.08 A):
1 out of 2 assignments used, quality = 0.81:
* H LYS 80 + QE MET 83 OK 81 81 100 100 2.7-3.0 3.0/1639=97, 4.4/1649=54...(9)
H LYS 80 - QE MET 383 far 0 81 0 - 6.2-7.1
Violated in 0 structures by 0.00 A.
Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 4.49 A increased from 3.78 A):
1 out of 2 assignments used, quality = 0.98:
HD1 TRP 72 + QB ALA 43 OK 98 98 100 100 4.1-4.5 50/1632=81, 51/1631=71...(9)
HZ PHE 47 - QB ALA 43 far 0 99 0 - 8.2-8.6
Violated in 1 structures by 0.00 A.
Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A):
1 out of 3 assignments used, quality = 0.97:
* H TRP 72 + QB ALA 43 OK 97 98 100 99 2.7-3.0 2.9/1632=68, 237=62...(10)
QE PHE 47 - QB ALA 43 far 0 93 0 - 6.7-7.0
HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 7.2-7.6
Violated in 0 structures by 0.00 A.
Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.77 A increased from 4.49 A):
1 out of 2 assignments used, quality = 0.64:
* H ARG 46 + QB ALA 43 OK 64 65 100 98 4.4-4.6 3.5/1627=69, ~1584=48...(8)
H LEU 87 - QB ALA 43 far 0 100 0 - 9.8-10.2
Violated in 0 structures by 0.00 A.
Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A):
1 out of 3 assignments used, quality = 0.95:
* H ALA 43 + QB ALA 43 OK 95 99 100 96 2.1-2.3 697=85, 121/716=32...(8)
H ALA 42 - QB ALA 43 far 0 97 0 - 4.1-4.6
HE21 GLN 71 - QB ALA 43 far 0 100 0 - 4.5-5.7
Violated in 0 structures by 0.00 A.
Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A):
1 out of 1 assignment used, quality = 0.97:
* H ARG 44 + QB ALA 43 OK 97 97 100 100 2.3-2.6 716=100, 121/1654=54...(9)
Violated in 0 structures by 0.00 A.
Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A):
3 out of 5 assignments used, quality = 1.00:
HE22 GLN 59 + QB ALA 416 OK 100 100 100 100 1.8-2.1 856=83, 1.7/850=69...(15)
HZ PHE 92 + QB ALA 116 OK 75 76 100 98 3.0-3.6 176=57, 2.2/162=54...(10)
QD PHE 92 + QB ALA 116 OK 36 100 38 97 4.0-4.4 2.2/162=54, 3.8/176=38...(12)
H LEU 96 - QB ALA 116 far 0 83 0 - 8.3-8.8
HE22 GLN 107 - QB ALA 116 far 0 92 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.24 A):
1 out of 2 assignments used, quality = 0.78:
* QE PHE 92 + QB ALA 116 OK 78 78 100 100 3.1-3.5 2.2/176=73, 162=71...(16)
QD PHE 50 - QB ALA 416 far 0 100 0 - 8.3-8.6
Violated in 0 structures by 0.00 A.
Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.18 A):
1 out of 6 assignments used, quality = 0.99:
HE21 GLN 59 + QB ALA 416 OK 99 99 100 100 2.7-3.3 850=97, 1.7/856=84...(14)
H GLY 57 - QB ALA 416 far 0 97 0 - 7.5-7.8
H LEU 122 - QB ALA 116 far 0 85 0 - 7.7-8.1
HE21 GLN 64 - QB ALA 416 far 0 68 0 - 8.3-9.2
H ALA 95 - QB ALA 116 far 0 96 0 - 8.6-9.1
HE21 GLN 101 - QB ALA 116 far 0 100 0 - 9.9-11.0
Violated in 0 structures by 0.00 A.
Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A):
1 out of 4 assignments used, quality = 0.94:
* H ALA 117 + QB ALA 116 OK 94 95 100 100 2.9-3.0 1294=94, 533/981=47...(13)
H ALA 61 - QB ALA 416 far 0 90 0 - 5.1-5.5
H GLY 94 - QB ALA 116 far 0 100 0 - 9.1-9.4
H GLU 90 - QB ALA 116 far 0 68 0 - 9.3-9.6
Violated in 0 structures by 0.00 A.
Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A):
0 out of 2 assignments used, quality = 0.00:
H VAL 119 - QB ALA 116 far 0 100 0 - 4.9-5.2
H GLN 91 - QB ALA 116 far 0 96 0 - 9.0-9.4
Violated in 20 structures by 1.18 A.
Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.83 A):
1 out of 3 assignments used, quality = 0.99:
H LEU 62 + QB ALA 416 OK 99 100 100 100 4.3-4.6 889/1619=81, 888/1618=74...(7)
H LEU 93 - QB ALA 116 far 0 85 0 - 7.1-7.4
H GLN 64 - QB ALA 416 far 0 93 0 - 7.8-8.2
Violated in 0 structures by 0.00 A.
Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A):
2 out of 3 assignments used, quality = 1.00:
* H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.2 981=88, 533/1294=39...(15)
H GLN 59 + QB ALA 416 OK 87 92 100 95 2.5-2.9 840=29, 836/1621=26...(15)
H LEU 89 - QB ALA 116 far 0 100 0 - 8.1-8.4
Violated in 0 structures by 0.00 A.
Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 4.73 A):
1 out of 3 assignments used, quality = 1.00:
* H GLU 113 + QB ALA 116 OK 100 100 100 100 4.3-4.6 1271=97, 3.0/1623=90...(13)
H GLY 110 - QB ALA 116 far 0 96 0 - 8.3-8.6
H VAL 88 - QB ALA 116 far 0 60 0 - 9.6-10.0
Violated in 0 structures by 0.00 A.
Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A):
1 out of 1 assignment used, quality = 0.75:
* QE TYR 52 + QB ALA 61 OK 75 76 100 99 2.8-3.3 2.2/244=73, 233=73...(11)
Violated in 0 structures by 0.00 A.
Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A):
1 out of 1 assignment used, quality = 0.80:
* QD TYR 52 + QB ALA 61 OK 80 81 100 99 2.4-2.8 244=77, 2.2/1664=63...(12)
Violated in 0 structures by 0.00 A.
Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.56 A):
2 out of 3 assignments used, quality = 1.00:
QE PHE 92 + QB ALA 361 OK 99 100 100 99 3.1-3.4 158=89, 109/233=39...(11)
QD PHE 50 + QB ALA 61 OK 77 78 100 99 3.6-3.8 2.2/266=69, 277=57...(10)
HD2 HIS 51 - QB ALA 61 far 0 98 0 - 6.4-7.1
Violated in 0 structures by 0.00 A.
Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A):
1 out of 1 assignment used, quality = 0.67:
* QE PHE 50 + QB ALA 61 OK 67 68 100 98 1.8-1.9 266=65, 2.2/277=53...(12)
Violated in 0 structures by 0.00 A.
Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A):
0 out of 2 assignments used, quality = 0.00:
QE PHE 47 - QB ALA 61 far 0 100 0 - 6.7-7.0
H GLU 67 - QB ALA 61 far 0 93 0 - 7.4-7.9
Violated in 20 structures by 2.89 A.
Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A):
1 out of 4 assignments used, quality = 0.88:
* H ALA 61 + QB ALA 61 OK 88 89 100 99 2.1-2.1 3.1=91, 177/882=40...(12)
H GLU 114 - QB ALA 361 far 0 76 0 - 9.3-9.5
H LEU 118 - QB ALA 361 far 0 65 0 - 9.4-9.8
H ARG 123 - QB ALA 361 far 0 100 0 - 9.8-10.5
Violated in 0 structures by 0.00 A.
Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 62 + QB ALA 61 OK 100 100 100 100 2.6-2.8 882=99, 177/892=54...(19)
H GLN 64 - QB ALA 61 far 0 100 0 - 4.5-4.7
H LEU 93 - QB ALA 361 far 0 98 0 - 6.4-6.9
Violated in 0 structures by 0.00 A.
Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.55 A increased from 4.05 A):
1 out of 2 assignments used, quality = 0.94:
H GLU 60 + QB ALA 61 OK 94 95 100 100 4.3-4.4 174/892=82, 175/882=65...(8)
H CYS 69 - QB ALA 61 far 0 100 0 - 8.7-9.0
Violated in 0 structures by 0.00 A.
Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A):
2 out of 3 assignments used, quality = 0.95:
H GLN 59 + QB ALA 61 OK 82 83 100 99 4.6-4.7 3.6/1605=69, 162/892=48...(9)
* H GLU 53 + QB ALA 61 OK 73 78 100 93 3.0-3.4 4.8/244=52, 4.0/1602=44...(6)
H GLN 101 - QB ALA 361 far 0 65 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 5.22 A increased from 4.64 A):
1 out of 4 assignments used, quality = 0.98:
H LEU 96 + QG2 ILE 100 OK 98 98 100 100 4.9-5.0 1188/1609=89...(12)
HE22 GLN 107 - QG2 ILE 100 poor 15 68 100 22 5.0-5.7 488/1616=18, 1243/456=4
QD PHE 92 - QG2 ILE 100 far 0 99 0 - 5.9-6.2
HE22 GLN 59 - QG2 ILE 400 far 0 96 0 - 8.4-8.8
Violated in 0 structures by 0.00 A.
Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A):
2 out of 2 assignments used, quality = 0.99:
* H ILE 100 + QG2 ILE 100 OK 96 96 100 100 3.7-3.7 235/2.1=86, 4.1=83...(21)
H ARG 103 + QG2 ILE 100 OK 75 89 100 84 4.1-4.2 486/1676=46, 238/3.2=30...(8)
Violated in 0 structures by 0.00 A.
Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 5.30 A increased from 4.99 A):
2 out of 5 assignments used, quality = 0.83:
* H LEU 122 + QG2 ILE 100 OK 75 99 100 75 4.9-5.3 616/3946=53...(3)
HE21 GLN 101 + QG2 ILE 100 OK 33 89 38 100 4.5-6.0 4.4/1612=69...(11)
H ALA 95 - QG2 ILE 100 far 0 73 0 - 6.7-7.0
HE21 GLN 59 - QG2 ILE 400 far 0 83 0 - 8.0-8.7
H GLY 57 - QG2 ILE 400 far 0 78 0 - 8.4-9.0
Violated in 0 structures by 0.00 A.
Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A):
1 out of 4 assignments used, quality = 0.95:
* H VAL 104 + QG2 ILE 100 OK 95 99 100 97 3.2-3.4 737/3.2=63, 725/1609=60...(8)
H ARG 124 - QG2 ILE 100 far 0 63 0 - 5.4-7.4
H GLY 121 - QG2 ILE 100 far 0 99 0 - 5.9-6.1
H ALA 115 - QG2 ILE 100 far 0 65 0 - 7.6-7.9
Violated in 0 structures by 0.00 A.
Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A):
1 out of 4 assignments used, quality = 0.95:
H GLN 101 + QG2 ILE 100 OK 95 95 100 100 2.7-2.9 1136/2.1=80, 4.3=73...(21)
H ALA 116 - QG2 ILE 100 far 0 100 0 - 7.0-7.2
H GLN 59 - QG2 ILE 400 far 0 83 0 - 8.1-8.4
H GLY 127 - QG2 ILE 100 far 0 83 0 - 9.0-14.1
Violated in 0 structures by 0.00 A.
Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.42 A):
1 out of 2 assignments used, quality = 0.99:
QD2 LEU 62 + QB ALA 415 OK 99 100 100 99 4.1-4.4 166/180=69, 8215/145=60...(10)
HB3 ARG 44 - QB ALA 115 far 0 97 0 - 9.7-10.5
Violated in 0 structures by 0.00 A.
Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A):
1 out of 1 assignment used, quality = 0.75:
* QD1 LEU 96 + QB ALA 115 OK 75 81 100 93 2.6-3.1 165/180=52, 3320=42...(9)
Violated in 0 structures by 0.00 A.
Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A):
1 out of 3 assignments used, quality = 0.49:
* QD2 LEU 89 + QB ALA 115 OK 49 65 100 75 2.2-2.5 1287/3.1=33, 979/982=18...(8)
QD1 LEU 65 - QB ALA 415 far 0 97 0 - 5.8-6.6
QD1 LEU 87 - QB ALA 115 far 0 71 0 - 8.6-9.3
Violated in 0 structures by 0.00 A.
Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A):
2 out of 9 assignments used, quality = 0.84:
QD2 LEU 118 + QB ALA 115 OK 75 81 95 98 3.3-3.8 3937/2.1=38, ~3942=31...(23)
* QQG VAL 104 + QB ALA 115 OK 37 78 100 48 1.7-1.8 3580/180=18...(8)
QG2 ILE 100 - QB ALA 115 far 0 99 0 - 4.5-4.8
QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.0-5.7
QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.6-6.0
HB3 LEU 96 - QB ALA 115 far 0 68 0 - 6.0-6.5
QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.0-7.8
QD1 ILE 100 - QB ALA 115 far 0 93 0 - 6.7-7.5
QD2 LEU 86 - QB ALA 115 far 0 100 0 - 7.7-8.6
Violated in 0 structures by 0.00 A.
Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A):
1 out of 7 assignments used, quality = 1.00:
* HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.7-2.7 2.3/3686=56, 2.3/1686=48...(18)
HG LEU 89 - QB ALA 115 far 2 89 3 - 4.1-4.9
HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.1-9.4
HB2 LEU 62 - QB ALA 415 far 0 100 0 - 7.1-7.9
HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.6-7.9
HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.1-10.7
HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.3-10.4
Violated in 0 structures by 0.00 A.
Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A):
2 out of 8 assignments used, quality = 0.93:
* HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 2.5-3.0 2.3/1682=60, 1283/3.1=51...(16)
HG LEU 118 + QB ALA 115 OK 72 73 100 99 3.3-3.5 3888/2.1=56, 2.1/1681=49...(14)
HB2 LEU 93 - QB ALA 115 far 0 83 0 - 4.2-4.9
HB3 PRO 112 - QB ALA 115 far 0 100 0 - 4.8-5.4
QB ALA 61 - QB ALA 415 far 0 89 0 - 6.5-6.8
HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.7-6.8
HG LEU 122 - QB ALA 115 far 0 73 0 - 6.9-8.3
HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.1-7.5
Violated in 0 structures by 0.00 A.
Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A):
3 out of 7 assignments used, quality = 1.00:
HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 2.4-2.8 2.3/1682=61, 1.8/3686=58...(17)
* HG LEU 93 + QB ALA 115 OK 74 100 100 74 2.4-4.0 2.1/3253=24, 2.1/3252=23...(8)
HB VAL 104 + QB ALA 115 OK 21 60 100 36 3.1-3.5 1.9/1681=26, 3589/1679=13
HB2 GLU 113 - QB ALA 115 far 0 78 0 - 6.3-6.4
HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.3-7.8
QB ARG 123 - QB ALA 115 far 0 81 0 - 8.0-9.8
QB GLU 54 - QB ALA 415 far 0 76 0 - 10.0-10.3
Violated in 0 structures by 0.00 A.
Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A):
2 out of 9 assignments used, quality = 1.00:
QB GLU 114 + QB ALA 115 OK 97 100 100 97 3.6-3.7 1282/3.1=55, 5.0=34...(15)
* HG2 PRO 109 + QB ALA 115 OK 96 97 100 99 1.7-3.1 1.8/1682=68, 2.3/3686=51...(16)
HB2 PRO 112 - QB ALA 115 far 0 85 0 - 5.0-5.5
HB2 LEU 118 - QB ALA 115 far 0 100 0 - 5.4-5.6
QB GLN 105 - QB ALA 115 far 0 78 0 - 6.5-7.0
QG GLU 90 - QB ALA 115 far 0 76 0 - 7.0-8.5
QB GLN 59 - QB ALA 415 far 0 99 0 - 8.1-8.3
QB GLU 85 - QB ALA 115 far 0 99 0 - 8.4-9.2
HG3 PRO 97 - QB ALA 115 far 0 89 0 - 9.4-9.8
Violated in 0 structures by 0.00 A.
Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A):
1 out of 1 assignment used, quality = 0.93:
* HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.7-4.2 2.3/1682=87, 3.0/3686=70...(16)
Violated in 0 structures by 0.00 A.
Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A):
1 out of 4 assignments used, quality = 0.99:
* QD PHE 92 + QB ALA 115 OK 99 100 100 99 2.4-2.8 145=81, 2.2/180=76...(13)
H LEU 96 - QB ALA 115 far 0 95 0 - 6.1-6.7
HE22 GLN 59 - QB ALA 415 far 0 99 0 - 6.2-6.9
HE22 GLN 107 - QB ALA 115 far 0 78 0 - 6.4-7.1
Violated in 0 structures by 0.00 A.
Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A):
1 out of 2 assignments used, quality = 1.00:
* QE PHE 92 + QB ALA 115 OK 100 100 100 100 1.6-1.7 180=100, 2.2/1687=70...(11)
QD PHE 50 - QB ALA 415 far 0 71 0 - 8.7-9.1
Violated in 0 structures by 0.00 A.
Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 4.49 A increased from 3.99 A):
2 out of 4 assignments used, quality = 1.00:
H GLU 114 + QB ALA 115 OK 96 97 100 100 4.2-4.4 534/3.1=83, 1279/1680=55...(12)
H LEU 118 + QB ALA 115 OK 89 92 100 97 4.5-4.7 3895/2.1=84, 574/1295=53...(4)
H ARG 123 - QB ALA 115 far 0 93 0 - 8.3-9.0
H ALA 61 - QB ALA 415 far 0 60 0 - 8.6-9.0
Violated in 0 structures by 0.00 A.
Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.08 A):
1 out of 3 assignments used, quality = 0.99:
* H ALA 115 + QB ALA 115 OK 99 99 100 100 2.1-2.2 3.1=100
H VAL 104 - QB ALA 115 far 0 97 0 - 5.4-5.7
H GLY 121 - QB ALA 115 far 0 97 0 - 7.4-7.7
Violated in 0 structures by 0.00 A.
Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A):
1 out of 4 assignments used, quality = 1.00:
* H ALA 116 + QB ALA 115 OK 100 100 100 100 2.9-3.0 982=100, 565/3.1=54...(14)
H LEU 89 - QB ALA 115 far 0 100 0 - 6.4-6.9
H GLN 101 - QB ALA 115 far 0 99 0 - 7.1-7.6
H GLN 59 - QB ALA 415 far 0 95 0 - 7.2-7.6
Violated in 0 structures by 0.00 A.
Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A):
2 out of 3 assignments used, quality = 1.00:
H GLU 113 + QB ALA 115 OK 99 99 100 100 4.9-5.1 564/3.1=75, 544/982=65...(9)
* H GLY 110 + QB ALA 115 OK 89 90 100 99 4.2-4.6 4.3/3686=64, 537/1263=61...(10)
H VAL 88 - QB ALA 115 far 0 71 0 - 8.6-9.2
Violated in 0 structures by 0.00 A.
Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 4.29 A increased from 3.81 A):
1 out of 6 assignments used, quality = 0.99:
H ALA 116 + QB ALA 117 OK 99 100 100 100 4.1-4.2 533/1695=88, 983=59...(10)
H LEU 68 - QB ALA 63 far 0 64 0 - 6.4-7.3
H GLN 59 - QB ALA 417 far 0 81 0 - 6.5-6.7
H GLN 59 - QB ALA 63 far 0 45 0 - 6.5-6.8
H GLY 127 - QB ALA 117 far 0 81 0 - 9.1-16.2
H ALA 116 - QB ALA 363 far 0 63 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A):
1 out of 4 assignments used, quality = 0.89:
H LEU 118 + QB ALA 117 OK 89 97 100 91 2.5-2.8 1304=79, 574/1695=58
H GLU 114 - QB ALA 117 far 0 93 0 - 5.1-5.4
HE21 GLN 71 - QB ALA 63 far 0 46 0 - 7.8-8.9
H GLU 85 - QB ALA 363 far 0 31 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A):
1 out of 3 assignments used, quality = 0.97:
* H ALA 117 + QB ALA 117 OK 97 100 100 97 2.1-2.1 1296=91, 574/1694=39...(7)
H ALA 61 - QB ALA 63 far 0 40 0 - 4.7-4.8
H ALA 61 - QB ALA 417 far 0 73 0 - 9.8-10.0
Violated in 0 structures by 0.00 A.
Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A):
0 out of 11 assignments used, quality = 0.00:
QA GLY 128 - QB ALA 117 far 2 43 5 - 3.9-17.3
! HA GLU 113 - QB ALA 117 far 0 49 0 - 5.2-5.6
HD3 PRO 58 - QB ALA 417 far 0 64 0 - 6.9-7.1
HA ARG 66 - QB ALA 63 far 0 90 0 - 6.9-7.1
HA VAL 104 - QB ALA 117 far 0 48 0 - 7.1-7.6
HA GLU 113 - QB ALA 363 far 0 87 0 - 7.5-8.0
HD3 PRO 58 - QB ALA 63 far 0 100 0 - 8.5-8.8
HA2 GLY 110 - QB ALA 117 far 0 64 0 - 9.0-9.5
HD3 PRO 112 - QB ALA 117 far 0 59 0 - 9.5-9.8
HA GLU 81 - QB ALA 363 far 0 89 0 - 9.8-10.9
HD3 PRO 112 - QB ALA 363 far 0 97 0 - 10.0-10.4
Violated in 19 structures by 0.56 A.
Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.98 A):
1 out of 3 assignments used, quality = 0.98:
H GLN 64 + QB ALA 63 OK 98 99 100 99 2.5-2.7 911=88, 180/900=44...(10)
H LEU 62 - QB ALA 63 far 0 92 0 - 4.2-4.3
H LEU 62 - QB ALA 417 far 0 54 0 - 9.2-9.5
Violated in 0 structures by 0.00 A.
Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.75 A increased from 4.00 A):
2 out of 2 assignments used, quality = 0.93:
* H LEU 65 + QB ALA 63 OK 80 81 100 100 4.3-4.6 181/1697=89, 934=81...(7)
H ARG 66 + QB ALA 63 OK 64 68 100 93 5.0-5.2 2319/2.1=65, 4.6/934=50...(5)
Violated in 0 structures by 0.00 A.
Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A):
2 out of 3 assignments used, quality = 0.83:
* H ALA 63 + QB ALA 63 OK 64 73 100 88 2.0-2.0 3.0=71, 180/1697=30...(6)
H ALA 117 + QB ALA 117 OK 52 61 100 86 2.1-2.1 1296=68, 574/3.7=29...(6)
H HIS 51 - QB ALA 63 far 0 65 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 1705 from c13no.peaks (7.32, 1.43, 19.52 ppm; 4.38 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1706 from c13no.peaks (7.39, 1.43, 19.52 ppm; 4.31 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A):
1 out of 2 assignments used, quality = 1.00:
H THR 56 + QB ALA 55 OK 100 100 100 100 2.6-2.7 817=97, 153/3.0=48...(9)
H HIS 51 - QB ALA 55 far 0 99 0 - 8.8-9.3
Violated in 0 structures by 0.00 A.
Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A):
1 out of 3 assignments used, quality = 0.81:
* H ALA 55 + QB ALA 55 OK 81 81 100 100 2.2-2.2 3.0=100
H GLU 54 - QB ALA 55 far 0 90 0 - 4.3-4.4
H GLU 53 - QB ALA 55 far 0 65 0 - 5.5-5.6
Violated in 0 structures by 0.00 A.
Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.55 A):
1 out of 4 assignments used, quality = 0.79:
* HB2 GLU 53 + QB ALA 55 OK 79 97 100 81 2.5-2.6 2.5/2077=55...(6)
QB ARG 123 - QB ALA 355 far 0 97 0 - 7.2-8.4
HB3 PRO 126 - QB ALA 355 far 0 87 0 - 7.4-18.7
HB3 GLU 125 - QB ALA 355 far 0 63 0 - 9.4-14.7
Violated in 0 structures by 0.00 A.
Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.95 A increased from 3.52 A):
1 out of 2 assignments used, quality = 0.99:
* QG GLU 53 + QB ALA 55 OK 99 99 100 100 3.7-3.9 2077=98, 2.5/1709=73...(10)
HB2 GLU 60 - QB ALA 55 far 0 85 0 - 6.4-6.6
Violated in 0 structures by 0.00 A.
Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A):
1 out of 1 assignment used, quality = 0.99:
QD2 LEU 65 + QB ALA 395 OK 99 99 100 100 3.4-3.7 8295=99, 2.1/1712=77...(12)
Violated in 0 structures by 0.00 A.
Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.87 A):
1 out of 3 assignments used, quality = 0.97:
QD1 LEU 65 + QB ALA 395 OK 97 98 100 99 3.3-3.9 2.1/8295=69, 284/278=61...(8)
QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.1-7.0
QD1 LEU 87 - QB ALA 95 far 0 76 0 - 7.8-8.8
Violated in 3 structures by 0.01 A.
Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A):
1 out of 2 assignments used, quality = 0.99:
QB TYR 52 + QB ALA 395 OK 99 100 100 99 1.8-2.0 2059=61, 2.3/327=59...(8)
HB2 ASP 120 - QB ALA 95 far 0 92 0 - 9.9-10.5
Violated in 0 structures by 0.00 A.
Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A):
1 out of 3 assignments used, quality = 0.97:
HB2 PHE 50 + QB ALA 395 OK 97 97 100 100 3.6-5.0 2.6/278=94, 2012=82...(8)
HB2 PHE 47 - QB ALA 395 far 0 100 0 - 8.7-9.0
QD ARG 103 - QB ALA 95 far 0 68 0 - 8.9-12.2
Violated in 3 structures by 0.02 A.
Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.64 A increased from 4.37 A):
1 out of 7 assignments used, quality = 0.98:
HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.4-4.5 4.8=89, 3.5/1111=85...(10)
HD2 PRO 97 - QB ALA 95 far 0 81 0 - 5.9-6.0
HA LEU 62 - QB ALA 395 far 0 90 0 - 6.5-6.9
HA ARG 66 - QB ALA 395 far 0 100 0 - 8.6-9.8
HD3 PRO 58 - QB ALA 395 far 0 87 0 - 9.0-9.3
HD3 PRO 112 - QB ALA 95 far 0 98 0 - 9.1-9.9
HA GLU 113 - QB ALA 95 far 0 100 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A):
1 out of 3 assignments used, quality = 0.60:
* HA PHE 92 + QB ALA 95 OK 60 63 100 96 2.2-2.7 3232=43, 3.6/1726=32...(13)
HA GLU 90 - QB ALA 95 far 0 89 0 - 6.9-7.4
HA ILE 100 - QB ALA 95 far 0 97 0 - 9.3-9.7
Violated in 0 structures by 0.00 A.
Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A):
2 out of 3 assignments used, quality = 0.86:
HA TYR 52 + QB ALA 395 OK 73 73 100 100 2.7-3.0 2.5/1713=78, 2.9/1727=72...(8)
HA PHE 50 + QB ALA 395 OK 47 90 53 99 4.6-5.0 81/278=72, 3.0/1714=54...(9)
HA GLN 64 - QB ALA 395 far 0 100 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A):
1 out of 1 assignment used, quality = 0.88:
HA HIS 51 + QB ALA 395 OK 88 100 100 88 1.9-2.5 151/1727=53, 3.0/8174=42...(4)
Violated in 0 structures by 0.00 A.
Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A):
1 out of 1 assignment used, quality = 0.97:
* HE22 GLN 91 + QB ALA 95 OK 97 99 100 97 2.4-3.7 1.7/1720=78, 1162=64...(5)
Violated in 1 structures by 0.02 A.
Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.03 A):
1 out of 3 assignments used, quality = 0.63:
* HE21 GLN 91 + QB ALA 95 OK 63 65 100 96 3.0-3.6 1.7/1719=74, 1064=53...(7)
HE22 GLN 101 - QB ALA 95 far 2 93 3 - 4.4-5.1
HE22 GLN 105 - QB ALA 95 far 0 100 0 - 7.7-9.9
Violated in 0 structures by 0.00 A.
Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A):
2 out of 2 assignments used, quality = 0.98:
H LEU 96 + QB ALA 95 OK 96 98 100 98 2.9-3.1 3.7=82, 445/1111=57...(8)
* QD PHE 92 + QB ALA 95 OK 59 68 93 94 3.4-4.1 3.7/1716=42, 2.2/160=32...(12)
Violated in 0 structures by 0.00 A.
Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A):
1 out of 3 assignments used, quality = 1.00:
QD PHE 50 + QB ALA 395 OK 100 100 100 100 2.2-2.5 278=97, 2.2/267=49...(13)
HD2 HIS 51 - QB ALA 395 far 0 97 0 - 4.2-6.0
! QE PHE 92 - QB ALA 95 far 0 78 0 - 4.7-5.1
Violated in 0 structures by 0.00 A.
Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.01 A):
1 out of 5 assignments used, quality = 0.93:
* H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.2 3.0=100
HE21 GLN 101 - QB ALA 95 far 0 99 0 - 4.6-4.8
HE21 GLN 64 - QB ALA 395 far 0 73 0 - 8.2-9.8
H GLY 57 - QB ALA 395 far 0 96 0 - 8.3-8.5
H PHE 47 - QB ALA 395 far 0 78 0 - 8.9-9.2
Violated in 0 structures by 0.00 A.
Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.33 A increased from 4.08 A):
1 out of 3 assignments used, quality = 0.99:
H GLY 94 + QB ALA 95 OK 99 99 100 100 4.1-4.3 1177=96, 431/1111=82...(12)
H ALA 61 - QB ALA 395 far 0 81 0 - 6.8-7.2
H GLU 90 - QB ALA 95 far 0 81 0 - 7.8-8.2
Violated in 0 structures by 0.00 A.
Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A):
1 out of 4 assignments used, quality = 0.96:
* H LEU 93 + QB ALA 95 OK 96 96 100 100 4.4-4.7 3.6/1716=79, 439/3.0=71...(14)
H LEU 62 - QB ALA 395 far 0 68 0 - 6.8-7.1
HE1 HIS 51 - QB ALA 395 far 0 96 0 - 6.8-7.4
H GLN 64 - QB ALA 395 far 0 89 0 - 8.0-8.5
Violated in 0 structures by 0.00 A.
Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A):
1 out of 1 assignment used, quality = 1.00:
H TYR 52 + QB ALA 395 OK 100 100 100 100 1.9-2.1 792=99, 151/1718=54...(11)
Violated in 0 structures by 0.00 A.
Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A):
1 out of 1 assignment used, quality = 0.98:
* H PHE 92 + QB ALA 95 OK 98 98 100 100 4.4-4.8 2.9/1716=93, 426/1111=70...(12)
Violated in 0 structures by 0.00 A.
Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.81 A increased from 3.38 A):
1 out of 4 assignments used, quality = 0.97:
HB3 ARG 78 + QG2 VAL 77 OK 97 98 100 99 3.5-3.8 3.0/1730=69...(11)
HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 5.7-6.2
HB3 LYS 80 - QG2 VAL 377 far 0 81 0 - 7.6-8.1
Violated in 2 structures by 0.00 A.
Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 3.15 A increased from 2.96 A):
1 out of 9 assignments used, quality = 0.77:
HG2 ARG 78 + QG2 VAL 77 OK 77 85 100 90 2.3-3.1 2817=41, 3.0/1729=39...(9)
QE MET 83 - QG2 VAL 77 far 0 73 0 - 4.3-4.8
QD LYS 80 - QG2 VAL 377 far 0 99 0 - 5.4-7.2
HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 6.7-7.3
QD LYS 80 - QG2 VAL 77 far 0 99 0 - 7.6-9.3
QE MET 83 - QG2 VAL 377 far 0 73 0 - 8.0-8.8
QB LEU 84 - QG2 VAL 377 far 0 99 0 - 8.2-8.8
HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 8.5-9.2
Violated in 0 structures by 0.00 A.
Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 4.28 A increased from 3.61 A):
1 out of 6 assignments used, quality = 1.00:
QB GLU 76 + QG2 VAL 77 OK 100 100 100 100 3.9-4.4 2.5/8159=73...(13)
QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.2-5.4
QB GLN 82 - QG2 VAL 77 far 0 99 0 - 5.6-6.0
QB ARG 70 - QG2 VAL 77 far 0 93 0 - 7.1-7.5
HB2 GLU 81 - QG2 VAL 377 far 0 81 0 - 9.1-10.6
QG PRO 75 - QG2 VAL 377 far 0 99 0 - 9.3-10.0
Violated in 3 structures by 0.01 A.
Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A):
1 out of 5 assignments used, quality = 0.90:
* HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100
HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 7.9-8.4
HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 8.5-9.0
HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 9.5-10.9
HG3 GLU 81 - QG2 VAL 377 far 0 95 0 - 9.6-12.0
Violated in 0 structures by 0.00 A.
Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A):
0 out of 2 assignments used, quality = 0.00:
HD3 ARG 70 - QG2 VAL 77 far 0 76 0 - 5.9-7.0
HA CYS 69 - QG2 VAL 77 far 0 71 0 - 9.8-10.1
Violated in 20 structures by 2.34 A.
Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A):
1 out of 3 assignments used, quality = 0.98:
HD2 PRO 75 + QG2 VAL 77 OK 98 99 100 99 4.6-4.8 310/1741=60, 304/1737=59...(6)
HA GLN 71 - QG2 VAL 77 far 0 63 0 - 5.9-6.4
HB3 SER 79 - QG2 VAL 77 far 0 97 0 - 7.8-8.2
Violated in 0 structures by 0.00 A.
Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.85 A increased from 4.31 A):
1 out of 4 assignments used, quality = 0.99:
HA GLU 76 + QG2 VAL 77 OK 99 99 100 100 4.6-4.8 3.5/1737=86, 2.5/1731=81...(9)
HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 7.3-8.1
HA LEU 86 - QG2 VAL 77 far 0 97 0 - 9.6-10.6
HA GLU 67 - QG2 VAL 77 far 0 96 0 - 10.0-10.5
Violated in 0 structures by 0.00 A.
Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A):
1 out of 1 assignment used, quality = 0.99:
* H VAL 77 + QG2 VAL 77 OK 99 99 100 100 1.9-2.1 1028=56, 1016/2.1=47...(17)
Violated in 0 structures by 0.00 A.
Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A):
1 out of 3 assignments used, quality = 0.93:
* H ARG 78 + QG2 VAL 77 OK 93 93 100 100 2.0-2.2 1027=93, 1024/2.1=57...(16)
H LEU 84 - QG2 VAL 377 far 0 99 0 - 9.3-9.7
H LEU 84 - QG2 VAL 77 far 0 99 0 - 9.4-9.8
Violated in 0 structures by 0.00 A.
Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 5.03 A increased from 4.73 A):
1 out of 1 assignment used, quality = 0.94:
H ARG 74 + QG2 VAL 77 OK 94 98 100 96 4.8-4.9 1004=79, 313/1735=59...(4)
Violated in 0 structures by 0.00 A.
Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A):
1 out of 1 assignment used, quality = 1.00:
H GLU 76 + QG2 VAL 77 OK 100 100 100 100 3.3-3.5 294/1737=76, 1007=62...(13)
Violated in 0 structures by 0.00 A.
Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.24 A increased from 3.05 A):
2 out of 6 assignments used, quality = 1.00:
* HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 100 2.0-3.1 3.2=100
QG2 ILE 100 + QD2 LEU 96 OK 97 97 100 100 1.9-3.2 3465=96, 1609/2.1=70...(26)
QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 4.8-5.6
QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 5.5-6.3
QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 6.4-7.2
QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.4-7.6
Violated in 0 structures by 0.00 A.
Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A):
1 out of 2 assignments used, quality = 1.00:
* QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.8-3.2 3949=100, 3951/2.1=70...(16)
QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.4-9.8
Violated in 0 structures by 0.00 A.
Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A):
1 out of 6 assignments used, quality = 0.97:
* HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100
QB ALA 61 - QD2 LEU 396 far 0 98 0 - 4.2-4.7
HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 6.9-8.2
HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 7.9-8.4
HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 8.6-11.7
QB ARG 66 - QD2 LEU 396 far 0 76 0 - 9.3-10.8
Violated in 0 structures by 0.00 A.
Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.18 A):
1 out of 6 assignments used, quality = 0.91:
HB3 PRO 58 + QD2 LEU 396 OK 91 93 100 98 3.1-3.6 232/240=60, 2140/1753=52...(8)
HB2 GLN 101 - QD2 LEU 96 far 0 100 0 - 4.9-5.1
HB3 PRO 97 - QD2 LEU 96 far 0 68 0 - 5.7-6.0
HG3 GLN 101 - QD2 LEU 96 far 0 99 0 - 6.2-6.7
QB GLU 99 - QD2 LEU 96 far 0 92 0 - 7.1-8.2
HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 8.7-12.6
Violated in 0 structures by 0.00 A.
Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 5.50 A increased from 4.44 A):
1 out of 5 assignments used, quality = 0.85:
HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 4.3-5.3 2.3/1751=99, 2.3/3327=98...(18)
QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.6-8.5
QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.0-12.3
HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 9.1-10.5
HB VAL 88 - QD2 LEU 96 far 0 83 0 - 9.4-10.5
Violated in 0 structures by 0.00 A.
Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A):
1 out of 2 assignments used, quality = 1.00:
QB TYR 52 + QD2 LEU 396 OK 100 100 100 100 1.9-3.0 2.3/252=88, 2060=78...(14)
HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 5.7-7.1
Violated in 0 structures by 0.00 A.
Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A):
1 out of 8 assignments used, quality = 0.93:
* HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 2.4-3.4 3413=66, 1.8/3327=66...(22)
HA GLU 54 - QD2 LEU 396 far 0 65 0 - 5.4-6.1
HD3 PRO 58 - QD2 LEU 396 far 0 97 0 - 5.8-6.6
HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 5.8-7.3
HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.4-7.5
HA LEU 62 - QD2 LEU 396 far 0 76 0 - 7.0-7.8
HA GLU 113 - QD2 LEU 96 far 0 99 0 - 7.8-8.3
HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 8.9-10.0
Violated in 0 structures by 0.00 A.
Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A):
1 out of 1 assignment used, quality = 0.99:
* HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 4.5-4.8 3500/2.1=95, 3502=82...(24)
Violated in 0 structures by 0.00 A.
Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 1.8-3.0 3949/2.1=71, 2.1/1754=66...(16)
Violated in 0 structures by 0.00 A.
Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A):
1 out of 1 assignment used, quality = 0.94:
* QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 2.9-3.6 2.1/1753=68, 3319/2.1=67...(14)
Violated in 5 structures by 0.01 A.
Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A):
2 out of 6 assignments used, quality = 1.00:
* HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100
HG2 PRO 58 + QG2 VAL 419 OK 96 100 100 96 1.8-2.8 2.3/1760=33, 2.3/1758=33...(15)
QG GLU 54 - QG2 VAL 419 far 0 100 0 - 3.7-5.3
HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 5.0-6.9
HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 9.4-11.1
HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 10.0-11.2
Violated in 0 structures by 0.00 A.
Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A):
1 out of 1 assignment used, quality = 0.82:
* QD ARG 123 + QG2 VAL 119 OK 82 85 100 97 1.9-3.8 4025=84, 4027/1761=42...(6)
Violated in 0 structures by 0.00 A.
Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A):
1 out of 1 assignment used, quality = 0.89:
* HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.5-3.2 3.2=100
Violated in 0 structures by 0.00 A.
Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 4.08 A increased from 3.84 A):
1 out of 6 assignments used, quality = 0.93:
HD3 PRO 58 + QG2 VAL 419 OK 93 93 100 100 3.6-4.1 2156=86, 1.8/1760=76...(10)
HD2 PRO 97 - QG2 VAL 119 far 14 97 15 - 3.9-5.5
HA GLU 54 - QG2 VAL 419 far 5 100 5 - 4.3-5.7
QA GLY 128 - QG2 VAL 119 far 0 98 0 - 6.3-15.5
HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 9.1-10.7
HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 9.4-10.9
Violated in 2 structures by 0.00 A.
Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A):
2 out of 4 assignments used, quality = 0.94:
* HA ALA 116 + QG2 VAL 119 OK 92 93 100 98 1.9-3.9 3959/2.1=49, 624/806=49...(10)
HA ALA 115 + QG2 VAL 119 OK 26 68 55 70 4.5-6.0 3883/2.1=31, 3.6/980=28...(5)
HA LEU 89 - QG2 VAL 119 far 0 71 0 - 7.9-9.1
HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 8.4-10.1
Violated in 0 structures by 0.00 A.
Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.08 A):
1 out of 4 assignments used, quality = 0.99:
HD2 PRO 58 + QG2 VAL 419 OK 99 99 100 100 2.2-2.8 1.8/1758=76, 2145=70...(10)
HA LEU 96 - QG2 VAL 119 far 11 85 13 - 4.5-5.6
HA TYR 52 - QG2 VAL 419 far 0 90 0 - 6.2-6.5
HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.9-8.9
Violated in 0 structures by 0.00 A.
Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A):
1 out of 2 assignments used, quality = 0.88:
HA ASP 120 + QG2 VAL 119 OK 88 89 100 99 2.8-3.1 3.0/806=66, 4027/4025=52...(10)
HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.6-11.3
Violated in 0 structures by 0.00 A.
Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal):
1 out of 1 assignment used, quality = 0.91:
* QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100
Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.82 A):
1 out of 3 assignments used, quality = 0.81:
* HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100
HA ALA 61 - QG2 THR 56 far 0 100 0 - 4.0-4.2
HA ARG 123 - QG2 THR 356 far 0 92 0 - 9.8-11.3
Violated in 0 structures by 0.00 A.
Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A):
2 out of 4 assignments used, quality = 1.00:
* HA GLU 54 + QG2 THR 56 OK 100 100 100 100 4.4-4.5 821/827=73, 2183/236=63...(10)
HD3 PRO 58 + QG2 THR 56 OK 66 81 93 88 5.6-5.6 4.8/827=61, 859/865=50
QA GLY 128 - QG2 THR 356 far 0 100 0 - 8.0-19.6
HD2 PRO 97 - QG2 THR 356 far 0 87 0 - 9.4-9.9
Violated in 0 structures by 0.00 A.
Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A):
1 out of 2 assignments used, quality = 0.81:
* HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.7-1.7 2229=72, 1.8/2231=68...(17)
HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.8-6.9
Violated in 0 structures by 0.00 A.
Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A):
2 out of 4 assignments used, quality = 1.00:
* QG GLU 53 + QG2 THR 56 OK 99 100 100 99 1.8-2.0 2078=71, 2.5/2582=45...(15)
HB2 GLU 60 + QG2 THR 56 OK 76 76 100 100 1.9-2.0 1.8/2233=62, 2236=56...(17)
HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.6-7.2
QB GLU 67 - QG2 THR 56 far 0 65 0 - 9.4-9.9
Violated in 0 structures by 0.00 A.
Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A):
2 out of 4 assignments used, quality = 0.99:
HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 1.9-3.3 2233=72, 1.8/2236=61...(16)
* HB2 GLU 53 + QG2 THR 56 OK 76 78 100 97 3.0-3.2 2.5/2078=51, 2582=50...(11)
QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.5-5.6
QB ARG 123 - QG2 THR 356 far 0 78 0 - 7.6-8.6
Violated in 0 structures by 0.00 A.
Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.83 A increased from 3.60 A):
1 out of 2 assignments used, quality = 0.75:
* QB ALA 61 + QG2 THR 56 OK 75 76 100 98 3.5-3.7 1600=71, 3.1/894=53...(9)
HB2 ARG 124 - QG2 THR 356 far 0 85 0 - 8.8-14.4
Violated in 0 structures by 0.00 A.
Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A):
1 out of 1 assignment used, quality = 1.00:
* QE TYR 52 + QG2 THR 56 OK 100 100 100 100 4.4-4.7 236=100, 233/1768=74...(10)
Violated in 0 structures by 0.00 A.
Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.93 A increased from 4.38 A):
1 out of 2 assignments used, quality = 0.99:
HE22 GLN 64 + QG2 THR 56 OK 99 99 100 100 3.0-4.9 928=93, 1.7/1772=92...(5)
HZ PHE 92 - QG2 THR 356 far 0 65 0 - 8.2-8.5
Violated in 0 structures by 0.00 A.
Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 4.37 A increased from 3.68 A):
1 out of 1 assignment used, quality = 0.74:
* HE21 GLN 64 + QG2 THR 56 OK 74 76 100 98 3.8-4.3 919=69, 1.7/1770=64...(7)
Violated in 0 structures by 0.00 A.
Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A):
1 out of 3 assignments used, quality = 0.60:
* H THR 56 + QG2 THR 56 OK 60 60 100 99 1.8-1.9 4.1=74, 2119/2.1=61...(11)
H ALA 63 - QG2 THR 56 far 0 89 0 - 6.2-6.4
H HIS 51 - QG2 THR 56 far 0 83 0 - 7.4-7.9
Violated in 0 structures by 0.00 A.
Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.50 A increased from 5.06 A):
1 out of 2 assignments used, quality = 0.90:
* H LEU 62 + QG2 THR 56 OK 90 90 100 99 5.5-5.7 3.7/1768=86, 173/894=83...(6)
H GLN 64 - QG2 THR 56 far 2 99 3 - 6.1-6.5
Violated in 20 structures by 0.16 A.
Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A):
2 out of 2 assignments used, quality = 1.00:
H GLU 54 + QG2 THR 56 OK 97 100 100 97 5.0-5.1 4.6/2582=51, 4.6/2081=49...(8)
* H GLU 53 + QG2 THR 56 OK 93 95 100 99 3.8-4.0 2093/2078=64...(8)
Violated in 0 structures by 0.00 A.
Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A):
1 out of 1 assignment used, quality = 0.99:
* H GLU 60 + QG2 THR 56 OK 99 99 100 100 3.8-3.9 865=97, 862/2233=67...(10)
Violated in 0 structures by 0.00 A.
Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A):
1 out of 7 assignments used, quality = 0.99:
* QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100
?HB3 LEU 73 - QD2 LEU 73 poor 15 39 100 36 2.0-3.2 1915/2.1=8, 237/1783=7...(9)
QD1 LEU 73 - QD2 LEU 373 far 0 99 0 - 4.0-5.2
HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 4.8-7.0
QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 8.8-9.6
QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 9.5-10.3
Violated in 0 structures by 0.00 A.
Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.39 A):
3 out of 6 assignments used, quality = 1.00:
*?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.0-3.2 1894=78, 1895/2.1=75...(14)
QD2 LEU 87 + QD2 LEU 373 OK 87 87 100 100 1.8-2.2 3134=87, 8229/2.1=65...(22)
QD2 LEU 87 + QD2 LEU 73 OK 22 87 45 56 3.5-4.6 4.9/1102=22...(7)
QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 7.6-8.7
HG LEU 65 - QD2 LEU 73 far 0 99 0 - 8.8-11.2
Violated in 0 structures by 0.00 A.
Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A):
1 out of 4 assignments used, quality = 0.25:
?HB3 LEU 73 + QD2 LEU 73 OK 25 87 100 29 2.0-3.2 998/1001=10, 853/2.1=9...(5)
HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 6.8-8.4
HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 9.4-10.4
Violated in 0 structures by 0.00 A.
Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A):
1 out of 13 assignments used, quality = 0.96:
HB2 LEU 86 + QD2 LEU 73 OK 96 98 100 99 1.8-2.8 3055/3068=60...(14)
QB LEU 84 - QD2 LEU 373 far 0 87 0 - 4.2-4.9
QE MET 83 - QD2 LEU 73 far 0 100 0 - 5.3-6.2
QB LEU 84 - QD2 LEU 73 far 0 87 0 - 5.4-6.6
HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.5-6.9
HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 6.1-7.4
QB ARG 48 - QD2 LEU 73 far 0 96 0 - 6.6-8.6
QE MET 83 - QD2 LEU 373 far 0 100 0 - 6.8-7.7
HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 6.8-7.3
HB2 LEU 86 - QD2 LEU 373 far 0 98 0 - 6.9-8.6
HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 9.1-10.2
HG2 ARG 70 - QD2 LEU 373 far 0 62 0 - 9.2-10.8
HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 9.4-10.7
Violated in 1 structures by 0.03 A.
Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A):
1 out of 4 assignments used, quality = 1.00:
* HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.1-2.6 238=92, 3061/3068=47...(30)
HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 7.6-8.5
HA LEU 73 - QD2 LEU 373 far 0 100 0 - 7.9-9.2
QD ARG 46 - QD2 LEU 73 far 0 79 0 - 9.7-10.8
Violated in 0 structures by 0.00 A.
Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.97 A):
1 out of 3 assignments used, quality = 0.92:
HA MET 83 + QD2 LEU 73 OK 92 92 100 100 2.7-3.7 2973=91, 3062/3068=64...(17)
HA MET 83 - QD2 LEU 373 far 0 92 0 - 5.8-7.4
HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 8.1-8.7
Violated in 0 structures by 0.00 A.
Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A):
1 out of 5 assignments used, quality = 0.89:
HA LEU 86 + QD2 LEU 73 OK 89 89 100 100 4.1-4.7 3.0/1782=95, 4.0/3068=88...(11)
HA GLU 67 - QD2 LEU 73 far 0 99 0 - 8.0-9.0
HA LEU 86 - QD2 LEU 373 far 0 89 0 - 8.1-8.9
HA GLU 76 - QD2 LEU 73 far 0 93 0 - 9.1-10.0
HA3 GLY 39 - QD2 LEU 73 far 0 99 0 - 9.5-10.2
Violated in 1 structures by 0.01 A.
Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.12 A):
2 out of 5 assignments used, quality = 0.98:
HD1 TRP 72 + QD2 LEU 73 OK 92 96 98 99 3.9-4.6 227=62, 225/3068=60...(10)
H LEU 86 + QD2 LEU 73 OK 72 72 100 100 3.8-4.6 1101=73, 4.0/1782=58...(13)
HZ PHE 47 - QD2 LEU 73 far 0 92 0 - 5.5-6.9
H LEU 86 - QD2 LEU 373 far 0 72 0 - 6.3-7.4
HZ PHE 47 - QD2 LEU 373 far 0 92 0 - 7.3-8.1
Violated in 1 structures by 0.01 A.
Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A):
2 out of 8 assignments used, quality = 1.00:
HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.9-3.3 198=99, 2.5/207=74...(18)
HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 2.8-3.4 2.5/198=76, 2.4/218=70...(18)
QE PHE 47 - QD2 LEU 73 far 12 100 13 - 4.4-6.1
H TRP 72 - QD2 LEU 73 far 7 70 10 - 4.2-5.3
HH2 TRP 72 - QD2 LEU 373 far 0 64 0 - 6.8-7.3
QE PHE 47 - QD2 LEU 373 far 0 100 0 - 7.1-7.9
HZ2 TRP 72 - QD2 LEU 373 far 0 99 0 - 7.7-8.4
H GLU 67 - QD2 LEU 73 far 0 87 0 - 8.6-9.7
Violated in 0 structures by 0.00 A.
Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A):
1 out of 3 assignments used, quality = 1.00:
H LEU 87 + QD2 LEU 73 OK 100 100 100 100 3.0-3.6 1102=100, 359/1101=72...(12)
H LEU 87 - QD2 LEU 373 far 5 100 5 - 5.2-6.0
H ARG 46 - QD2 LEU 73 far 0 67 0 - 8.6-9.9
Violated in 0 structures by 0.00 A.
Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 3.93 A):
1 out of 3 assignments used, quality = 0.99:
* H LEU 73 + QD2 LEU 73 OK 99 99 100 100 2.8-3.8 106=95, 1928/2.1=72...(16)
H ARG 78 - QD2 LEU 73 far 0 59 0 - 7.0-7.8
H LEU 73 - QD2 LEU 373 far 0 99 0 - 9.0-9.9
Violated in 0 structures by 0.00 A.
Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A):
1 out of 3 assignments used, quality = 0.99:
* H ARG 74 + QD2 LEU 73 OK 99 99 100 100 4.4-4.8 4.9=100
H ARG 48 - QD2 LEU 73 far 0 87 0 - 7.2-8.7
H ARG 74 - QD2 LEU 373 far 0 99 0 - 9.2-10.5
Violated in 0 structures by 0.00 A.
Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A):
1 out of 2 assignments used, quality = 0.98:
HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 3.4-3.8 262=95, 2.8/198=88...(14)
HE1 TRP 72 - QD2 LEU 373 far 0 98 0 - 9.4-10.2
Violated in 0 structures by 0.00 A.
Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.71 A):
2 out of 4 assignments used, quality = 0.96:
* H ALA 42 + QB ALA 42 OK 92 100 100 92 2.0-2.1 700=87, 4.4/698=17...(5)
H ALA 43 + QB ALA 42 OK 53 78 100 68 2.5-2.9 698=42, 4.4/700=20...(5)
HE21 GLN 71 - QB ALA 42 far 0 89 0 - 7.7-9.2
H VAL 119 - QB ALA 102 far 0 43 0 - 9.6-10.2
Violated in 0 structures by 0.00 A.
Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.77 A increased from 4.02 A):
1 out of 3 assignments used, quality = 0.57:
H GLN 101 + QB ALA 102 OK 57 61 100 94 4.5-4.5 457/3.0=83, 3438/3448=46...(4)
H LEU 68 - QB ALA 42 far 0 100 0 - 9.4-10.6
H GLY 127 - QB ALA 102 far 0 52 0 - 9.7-17.3
Violated in 0 structures by 0.00 A.
Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A):
1 out of 4 assignments used, quality = 0.97:
* H ARG 103 + QB ALA 102 OK 97 97 100 100 2.9-3.0 242=97, 230/3.0=50...(8)
H ILE 100 - QB ALA 102 far 0 100 0 - 4.8-5.0
H TRP 72 - QB ALA 42 far 0 47 0 - 7.0-7.5
HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A):
1 out of 3 assignments used, quality = 0.97:
* H ALA 102 + QB ALA 102 OK 97 99 100 99 2.0-2.1 1210=96, 458/242=40...(8)
H LEU 45 - QB ALA 42 far 0 47 0 - 4.7-5.0
H GLY 106 - QB ALA 102 far 0 76 0 - 5.4-5.6
Violated in 0 structures by 0.00 A.
Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.72 A increased from 4.20 A):
1 out of 4 assignments used, quality = 0.78:
QG GLN 105 + QB ALA 102 OK 78 78 100 100 3.7-4.6 4095/2.1=92, 4097=76...(11)
! HB2 PRO 98 - QB ALA 102 far 4 81 5 - 5.3-5.5
HG2 GLN 101 - QB ALA 102 far 2 100 3 - 5.2-5.8
HG2 GLU 67 - QB ALA 42 far 0 66 0 - 9.5-12.0
Violated in 0 structures by 0.00 A.
Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A):
2 out of 9 assignments used, quality = 0.81:
QD ARG 103 + QB ALA 102 OK 57 66 98 89 3.7-4.1 240/242=71, 3552/3558=60
* QD ARG 46 + QB ALA 42 OK 56 99 100 56 3.4-4.4 694/3.7=39, 1580/2.1=28
QD ARG 124 - QB ALA 102 far 0 38 0 - 6.2-14.2
HD2 ARG 108 - QB ALA 42 far 0 73 0 - 7.3-11.0
HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.7-8.2
HD3 PRO 97 - QB ALA 102 far 0 61 0 - 8.3-8.5
HA LEU 73 - QB ALA 42 far 0 96 0 - 9.4-10.0
HD2 ARG 108 - QB ALA 102 far 0 42 0 - 9.4-12.3
HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.7-11.3
Violated in 0 structures by 0.00 A.
Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A):
1 out of 4 assignments used, quality = 0.63:
* HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.2-3.4 4.0=100
QG ARG 108 - HD3 ARG 44 far 0 100 0 - 8.1-10.5
HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 8.5-10.4
Violated in 0 structures by 0.00 A.
Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A):
1 out of 3 assignments used, quality = 0.95:
* HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.3-3.0 3.0=100
QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 8.8-10.2
Violated in 0 structures by 0.00 A.
Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A):
1 out of 5 assignments used, quality = 0.92:
* HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.5-3.0 4.0=100
QD1 LEU 73 - HD3 ARG 44 far 0 100 0 - 6.6-8.0
QD1 LEU 73 - HD3 ARG 344 far 0 100 0 - 9.4-11.0
QD2 LEU 62 - HD3 ARG 344 far 0 99 0 - 9.6-10.0
Violated in 0 structures by 0.00 A.
Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A):
1 out of 2 assignments used, quality = 0.97:
* HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100
QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.0-11.2
Violated in 0 structures by 0.00 A.
Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A):
1 out of 2 assignments used, quality = 0.99:
* HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100
HB2 CYS 69 - HD2 ARG 44 far 0 92 0 - 7.4-8.9
Violated in 0 structures by 0.00 A.
Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A):
1 out of 4 assignments used, quality = 0.71:
* HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.7-3.7 4.0=100
QG ARG 108 - HD2 ARG 44 far 0 100 0 - 7.8-9.7
HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 9.1-10.6
Violated in 0 structures by 0.00 A.
Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100
QD1 LEU 73 - HB2 ARG 44 far 0 87 0 - 7.8-8.8
Violated in 0 structures by 0.00 A.
Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.01 A):
3 out of 3 assignments used, quality = 1.00:
* HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.8-3.0 3.0=100
HB3 TRP 72 + HB2 ARG 44 OK 51 68 93 80 5.0-5.8 5.3/1360=41, 2643/4.1=34...(5)
QB PRO 40 + HB2 ARG 44 OK 30 100 70 43 4.9-6.0 1812/1.8=27, 251/1360=22
Violated in 0 structures by 0.00 A.
Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A):
1 out of 2 assignments used, quality = 0.98:
* HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.7-3.7 4.0=100
QD ARG 74 - HB2 ARG 44 far 0 100 0 - 8.3-11.0
Violated in 0 structures by 0.00 A.
Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.06 A):
1 out of 1 assignment used, quality = 0.99:
* HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 2.3-3.8 1.8/1810=88, 4.0/1846=53...(7)
Violated in 0 structures by 0.00 A.
Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A):
1 out of 4 assignments used, quality = 0.95:
* HB2 PHE 47 + HA ARG 44 OK 95 99 100 95 2.3-3.9 1.8/1809=71, 674/1846=49...(6)
QD ARG 46 - HA ARG 44 far 0 71 0 - 6.3-7.1
HB2 PHE 50 - HA ARG 44 far 0 83 0 - 7.9-9.1
HD2 ARG 108 - HA ARG 44 far 0 99 0 - 9.6-14.1
Violated in 0 structures by 0.00 A.
Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 LEU 68 - HB3 ARG 44 far 0 89 0 - 7.1-8.6
HG3 ARG 78 - HB3 ARG 44 far 0 85 0 - 9.6-11.4
Violated in 0 structures by 0.00 A.
Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.89 A):
3 out of 3 assignments used, quality = 1.00:
HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.6-2.9 3.0=100
* QB PRO 40 + HB3 ARG 44 OK 78 100 100 78 3.8-4.6 220/226=66, 251/261=24
HB3 TRP 72 + HB3 ARG 44 OK 66 68 100 97 3.5-5.0 3.9/226=65, 5.3/261=44...(9)
Violated in 0 structures by 0.00 A.
Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A):
1 out of 2 assignments used, quality = 0.99:
* HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.5-3.0 4.0=100
HB2 CYS 69 - HB3 ARG 44 far 0 92 0 - 7.0-8.4
Violated in 0 structures by 0.00 A.
Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.4-2.5 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.3-2.5 3.0=100
QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 9.2-10.1
QD2 LEU 65 - HD2 ARG 344 far 0 99 0 - 9.9-10.7
Violated in 0 structures by 0.00 A.
Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A):
1 out of 1 assignment used, quality = 0.99:
* HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.3-2.7 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.41 A increased from 4.15 A):
1 out of 7 assignments used, quality = 0.50:
HG LEU 89 + HD2 ARG 44 OK 50 93 100 53 4.0-4.4 ~1820=36, ~653=26
HB2 LEU 86 - HD2 ARG 44 poor 10 85 33 37 4.4-5.8 ~3058=17, 3074/185=15
HG3 PRO 109 - HD2 ARG 44 far 0 100 0 - 6.4-8.8
HB2 LEU 45 - HD2 ARG 44 far 0 97 0 - 6.8-8.5
HB2 ARG 108 - HD2 ARG 44 far 0 87 0 - 8.9-11.6
QB LEU 84 - HD2 ARG 344 far 0 97 0 - 9.4-11.2
Violated in 2 structures by 0.00 A.
Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A):
0 out of 3 assignments used, quality = 0.00:
HG LEU 93 - HD2 ARG 44 far 0 83 0 - 6.8-9.4
HB2 PRO 109 - HD2 ARG 44 far 0 93 0 - 8.8-9.6
QB GLN 82 - HD2 ARG 44 far 0 78 0 - 9.8-11.4
Violated in 20 structures by 3.09 A.
Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.18 A):
1 out of 1 assignment used, quality = 0.48:
HB2 LEU 89 + HD3 ARG 44 OK 48 57 100 84 4.5-4.9 653/2.9=63, ~1818=49, 202/200=15
Violated in 0 structures by 0.00 A.
Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A):
1 out of 4 assignments used, quality = 0.97:
* HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.4-2.5 3.0=100
QD1 LEU 73 - HG3 ARG 44 poor 16 73 78 29 5.6-6.6 195/199=28
QD1 LEU 73 - HG3 ARG 344 far 0 73 0 - 9.4-10.1
Violated in 0 structures by 0.00 A.
Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.45 A):
1 out of 3 assignments used, quality = 0.99:
* HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100
QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 7.7-8.3
Violated in 0 structures by 0.00 A.
Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.24 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.8-3.0 3.0=100
HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 6.8-8.2
HG3 ARG 78 - HG3 ARG 44 far 0 85 0 - 9.1-12.3
Violated in 0 structures by 0.00 A.
Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.50 A increased from 5.22 A):
1 out of 5 assignments used, quality = 0.79:
QB ALA 43 + HG3 ARG 44 OK 79 85 100 93 4.4-5.4 3.7/707=73, 1825/3.0=57...(4)
QG ARG 48 - HG3 ARG 44 lone 6 63 98 9 3.0-5.8 1988/199=5, 1825/3.0=4
HG LEU 45 - HG3 ARG 44 far 0 71 0 - 6.4-8.1
QG ARG 74 - HG3 ARG 44 far 0 100 0 - 7.5-9.3
Violated in 0 structures by 0.00 A.
Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A):
1 out of 5 assignments used, quality = 0.97:
QB ALA 43 + HB3 ARG 44 OK 97 99 100 98 4.0-4.3 716/4.1=77, 1651/226=58...(7)
HG LEU 45 - HB3 ARG 44 poor 16 95 30 57 5.1-7.0 1949/4.6=57
QG ARG 48 - HB3 ARG 44 lone 6 90 73 9 4.6-7.4 1824/3.0=4, 125/210=3
QG ARG 74 - HB3 ARG 44 far 0 90 0 - 7.3-8.7
Violated in 0 structures by 0.00 A.
Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A):
1 out of 3 assignments used, quality = 0.99:
* HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.3-3.0 3.0=100
HB2 CYS 69 - HG3 ARG 44 lone 0 92 30 1 5.5-7.0
HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 9.3-10.9
Violated in 0 structures by 0.00 A.
Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A):
2 out of 3 assignments used, quality = 1.00:
* HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.0-2.5 4.0=100
HB3 TRP 72 + HG3 ARG 44 OK 57 68 100 84 3.8-4.3 5.3/263=39, 6.5/199=34...(6)
QB PRO 40 - HG3 ARG 44 far 12 100 13 - 4.1-6.3
Violated in 0 structures by 0.00 A.
Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A):
1 out of 2 assignments used, quality = 1.00:
* HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-2.7 3.0=100
QD ARG 74 - HG3 ARG 44 far 0 98 0 - 8.3-10.7
Violated in 0 structures by 0.00 A.
Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A):
1 out of 3 assignments used, quality = 1.00:
* HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.0 4.0=100
HB3 TRP 72 - HG2 ARG 44 far 5 68 8 - 4.4-5.7
QB PRO 40 - HG2 ARG 44 far 2 100 3 - 3.7-7.2
Violated in 0 structures by 0.00 A.
Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100
HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 6.2-8.4
HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 9.0-10.9
Violated in 0 structures by 0.00 A.
Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A):
1 out of 4 assignments used, quality = 0.68:
* HD1 TRP 72 + HD3 ARG 44 OK 68 68 100 100 3.3-5.5 2.6/1836=76, 5.0/186=68...(9)
H LEU 86 - HD3 ARG 44 far 0 95 0 - 6.9-9.0
HZ PHE 47 - HD3 ARG 44 far 0 76 0 - 8.4-9.7
HZ PHE 47 - HD3 ARG 344 far 0 76 0 - 10.0-10.7
Violated in 2 structures by 0.02 A.
Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A):
2 out of 3 assignments used, quality = 0.99:
HH2 TRP 72 + HD3 ARG 44 OK 90 92 98 100 4.2-5.4 2.5/186=91, 184/1.8=79...(9)
* HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 2.9-4.4 186=87, 185/1.8=81...(12)
QE PHE 47 - HD3 ARG 44 far 0 93 0 - 5.9-7.5
Violated in 0 structures by 0.00 A.
Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.37 A):
1 out of 1 assignment used, quality = 0.71:
* H ARG 44 + HD3 ARG 44 OK 71 71 100 100 4.6-5.0 3.0/1149=83, 715/4.0=79...(9)
Violated in 1 structures by 0.00 A.
Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A):
1 out of 1 assignment used, quality = 1.00:
* HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100
Violated in 0 structures by 0.00 A.
Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A):
1 out of 1 assignment used, quality = 0.97:
* HE1 TRP 72 + HD3 ARG 44 OK 97 97 100 100 2.2-4.4 2.8/186=94, 2.6/1832=72...(12)
Violated in 0 structures by 0.00 A.
Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A):
0 out of 1 assignment used, quality = 0.00:
QD PHE 47 - HD2 ARG 44 lone 16 99 100 17 5.1-5.9 303/3.0=16
Violated in 8 structures by 0.08 A.
Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.12 A):
2 out of 4 assignments used, quality = 0.99:
HH2 TRP 72 + HD2 ARG 44 OK 92 92 100 100 3.8-4.7 2.5/185=74, 184=74...(7)
* HZ2 TRP 72 + HD2 ARG 44 OK 87 87 100 100 2.6-3.6 186/1.8=86, 185=72...(12)
QE PHE 47 - HD2 ARG 44 far 2 93 3 - 5.7-7.1
QE PHE 47 - HD2 ARG 344 far 0 93 0 - 9.4-10.1
Violated in 0 structures by 0.00 A.
Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A):
1 out of 1 assignment used, quality = 0.93:
* HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.8 2.9=100
Violated in 0 structures by 0.00 A.
Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A):
1 out of 1 assignment used, quality = 0.93:
H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.5-3.2 4.6=100
Violated in 0 structures by 0.00 A.
Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A):
1 out of 1 assignment used, quality = 0.99:
* H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.7-3.4 4.1=100
Violated in 0 structures by 0.00 A.
Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.50 A increased from 5.19 A):
1 out of 2 assignments used, quality = 0.87:
HD1 TRP 72 + HA ARG 44 OK 87 87 100 100 5.0-5.3 226/3.0=78, 54/3.0=76...(10)
HZ PHE 47 - HA ARG 44 far 0 92 0 - 7.0-7.6
Violated in 0 structures by 0.00 A.
Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.50 A increased from 5.24 A):
3 out of 4 assignments used, quality = 1.00:
* QE PHE 47 + HA ARG 44 OK 90 97 100 92 5.0-5.7 4.5/1810=65, 4.5/1809=61...(4)
HZ2 TRP 72 + HA ARG 44 OK 89 99 90 100 5.7-6.2 199/4.0=76, 186/1149=75...(8)
H TRP 72 + HA ARG 44 OK 66 95 100 70 5.2-5.7 6.0/1842=43...(3)
H GLU 67 - HA ARG 44 far 0 60 0 - 9.5-10.5
Violated in 0 structures by 0.00 A.
Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A):
1 out of 1 assignment used, quality = 0.93:
* H LEU 45 + HA ARG 44 OK 93 93 100 100 3.5-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.52 A):
1 out of 1 assignment used, quality = 0.89:
* H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.8 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.33 A):
1 out of 1 assignment used, quality = 1.00:
* H PHE 47 + HA ARG 44 OK 100 100 100 100 3.2-3.6 676=76, 397/663=73...(7)
Violated in 0 structures by 0.00 A.
Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A):
1 out of 1 assignment used, quality = 0.99:
* H ARG 46 + HA ARG 44 OK 99 99 100 100 4.1-4.8 663=99, 126/3.6=92...(6)
Violated in 0 structures by 0.00 A.
Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A):
1 out of 1 assignment used, quality = 1.00:
H LEU 45 + HB3 ARG 44 OK 100 100 100 100 3.1-3.9 4.6=100
Violated in 0 structures by 0.00 A.
Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.93 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-2.3 4.1=100
Violated in 0 structures by 0.00 A.
Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A):
1 out of 2 assignments used, quality = 0.92:
H LEU 45 + HG2 ARG 44 OK 92 100 100 92 4.1-5.0 692/1.8=78, 124/5.0=62
H LEU 93 - HG2 ARG 44 far 0 83 0 - 9.7-10.5
Violated in 1 structures by 0.00 A.
Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.77 A):
1 out of 6 assignments used, quality = 1.00:
QD PHE 92 + HA LEU 362 OK 100 100 100 100 4.2-4.6 147/779=80, 8289/2368=70...(15)
H PHE 50 - HA LEU 45 far 0 52 0 - 6.3-6.8
HZ PHE 92 - HA LEU 362 far 0 63 0 - 7.3-7.7
HE22 GLN 59 - HA LEU 62 far 0 99 0 - 8.6-9.1
H PHE 50 - HA LEU 62 far 0 71 0 - 9.6-10.0
H LEU 96 - HA LEU 362 far 0 92 0 - 9.8-10.1
Violated in 0 structures by 0.00 A.
Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A):
2 out of 3 assignments used, quality = 1.00:
HZ2 TRP 72 + HA LEU 73 OK 98 99 100 99 5.3-5.6 198/1783=87...(6)
H TRP 72 + HA LEU 73 OK 95 96 100 99 4.8-4.9 291/3.5=79, 315/3.0=74...(5)
QE PHE 47 - HA LEU 73 far 0 97 0 - 8.0-9.0
Violated in 0 structures by 0.00 A.
Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A):
1 out of 1 assignment used, quality = 1.00:
* H LEU 73 + HA LEU 73 OK 100 100 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.94 A):
1 out of 1 assignment used, quality = 0.99:
* H ARG 74 + HA LEU 73 OK 99 99 100 100 3.5-3.6 3.5=100
Violated in 0 structures by 0.00 A.
Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A):
1 out of 2 assignments used, quality = 0.73:
* H LEU 118 + HA LEU 118 OK 73 73 100 100 2.8-2.9 3.0=100
H GLU 114 - HA LEU 118 far 0 63 0 - 9.4-9.6
Violated in 0 structures by 0.00 A.
Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A):
1 out of 4 assignments used, quality = 0.73:
* H GLY 121 + HA LEU 118 OK 73 78 100 93 3.3-3.6 619=77, 3907/3.0=35...(5)
H GLY 128 - HA LEU 118 far 0 100 0 - 5.1-16.6
H VAL 104 - HA LEU 118 far 0 78 0 - 7.0-7.8
H ALA 115 - HA LEU 118 far 0 100 0 - 7.8-7.9
Violated in 0 structures by 0.00 A.
Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A):
1 out of 1 assignment used, quality = 0.99:
* HE22 GLN 91 + HA GLN 91 OK 99 100 100 99 1.9-3.8 5.6=89, 1.7/1859=87, 446/1860=52
Violated in 0 structures by 0.00 A.
Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.16 A):
1 out of 3 assignments used, quality = 0.77:
* HE21 GLN 91 + HA GLN 91 OK 77 81 100 96 3.0-3.9 5.6=76, 1.7/1858=75...(4)
HE22 GLN 101 - HA GLN 91 far 0 83 0 - 7.2-8.6
HE22 GLN 105 - HA GLN 91 far 0 100 0 - 9.2-10.6
Violated in 0 structures by 0.00 A.
Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.17 A):
1 out of 2 assignments used, quality = 0.98:
* H ALA 95 + HA GLN 91 OK 98 100 100 98 4.2-4.7 431/1861=80, 426/3.6=64...(5)
HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.3-7.8
Violated in 0 structures by 0.00 A.
Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A):
1 out of 3 assignments used, quality = 0.96:
* H GLY 94 + HA GLN 91 OK 96 100 100 96 3.5-3.8 435=79, 430/3.6=48...(5)
H GLU 90 - HA GLN 91 far 0 63 0 - 5.1-5.4
H GLU 90 - HA GLN 391 far 0 63 0 - 8.7-10.3
Violated in 0 structures by 0.00 A.
Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A):
1 out of 2 assignments used, quality = 0.93:
* H GLN 91 + HA GLN 91 OK 93 93 100 100 2.9-2.9 3.0=100
H GLN 91 - HA GLN 391 far 0 93 0 - 9.3-10.8
Violated in 0 structures by 0.00 A.
Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.27 A):
1 out of 1 assignment used, quality = 0.90:
* H LEU 93 + HA GLN 91 OK 90 92 100 98 4.2-4.6 421/3.6=79, 438/1861=72...(4)
Violated in 0 structures by 0.00 A.
Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A):
2 out of 2 assignments used, quality = 1.00:
H LEU 96 + HA LEU 93 OK 99 100 100 99 3.5-3.8 1188/3332=69, 432/3.6=57...(12)
QD PHE 92 + HA LEU 93 OK 93 93 100 100 3.1-3.9 440/3.0=66, 148/3332=59...(17)
Violated in 0 structures by 0.00 A.
Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A):
2 out of 2 assignments used, quality = 1.00:
* H ALA 95 + HA LEU 93 OK 100 100 100 100 3.8-4.1 431/3.6=89, 439/3.0=80...(16)
HE21 GLN 101 + HA LEU 93 OK 98 100 100 98 4.8-5.3 1201/3332=68...(8)
Violated in 0 structures by 0.00 A.
Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A):
1 out of 3 assignments used, quality = 0.96:
* H GLY 94 + HA LEU 93 OK 96 96 100 100 3.5-3.6 3.6=100
H GLU 90 - HA LEU 93 far 0 90 0 - 7.1-7.2
H ALA 117 - HA LEU 93 far 0 100 0 - 8.8-9.3
Violated in 0 structures by 0.00 A.
Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-2.8 3.0=100
H LEU 62 - HA LEU 393 far 0 96 0 - 9.1-9.6
Violated in 0 structures by 0.00 A.
Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A):
0 out of 1 assignment used, quality = 0.00:
HA ALA 43 - HB3 LEU 45 far 0 78 0 - 5.9-6.7
Violated in 20 structures by 2.10 A.
Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A):
1 out of 1 assignment used, quality = 0.93:
* H ARG 46 + HB3 LEU 45 OK 93 93 100 100 3.0-4.1 4.4=98, 665/1.8=87...(8)
Violated in 0 structures by 0.00 A.
Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A):
1 out of 1 assignment used, quality = 0.99:
* H LEU 45 + HB3 LEU 45 OK 99 99 100 100 3.4-3.6 3.7=100
Violated in 0 structures by 0.00 A.
Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A):
2 out of 4 assignments used, quality = 1.00:
H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.3-2.5 883=99, 885/1.8=62...(14)
* H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.1-2.4 685=91, 686/3.0=51...(11)
H GLN 64 - HB2 LEU 62 far 0 100 0 - 5.0-5.4
H LEU 93 - HB2 LEU 362 far 0 98 0 - 9.0-9.6
Violated in 0 structures by 0.00 A.
Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A):
1 out of 1 assignment used, quality = 0.93:
* H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.3-3.6 665=91, 667/1.8=71...(9)
Violated in 0 structures by 0.00 A.
Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.52 A increased from 4.02 A):
1 out of 5 assignments used, quality = 1.00:
* HA GLN 59 + HB3 LEU 62 OK 100 100 100 100 4.3-4.5 2198/1.8=92, 2196/3.2=70...(14)
HA PRO 112 - HB3 LEU 362 far 0 76 0 - 5.4-5.9
HA LEU 89 - HB3 LEU 362 far 0 81 0 - 6.3-7.1
HA GLN 82 - HB3 LEU 362 far 0 100 0 - 9.8-10.5
HA ALA 115 - HB3 LEU 362 far 0 83 0 - 10.0-10.4
Violated in 2 structures by 0.00 A.
Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A):
2 out of 6 assignments used, quality = 1.00:
HA GLN 59 + HB2 LEU 62 OK 100 100 100 100 2.7-3.1 2198=99, 1873/1.8=64...(14)
* HA ARG 46 + HB2 LEU 45 OK 21 73 30 96 4.3-5.5 3.0/665=64, ~667=38...(9)
HA PRO 112 - HB2 LEU 362 far 0 76 0 - 6.2-6.7
HA LEU 89 - HB2 LEU 362 far 0 81 0 - 7.4-8.0
HA GLN 105 - HB2 LEU 45 far 0 88 0 - 9.5-11.7
HA ALA 115 - HB2 LEU 362 far 0 83 0 - 9.7-10.5
Violated in 0 structures by 0.00 A.
Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A):
0 out of 1 assignment used, quality = 0.00:
HA ALA 43 - HB2 LEU 45 far 2 78 3 - 4.6-5.6
Violated in 20 structures by 1.06 A.
Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A):
1 out of 3 assignments used, quality = 0.96:
* H LEU 62 + HB3 LEU 62 OK 96 96 100 100 3.5-3.6 4.1=88, 883/1.8=87...(14)
H GLN 64 - HB3 LEU 62 far 0 100 0 - 5.3-5.7
H LEU 93 - HB3 LEU 362 far 0 100 0 - 8.5-8.9
Violated in 0 structures by 0.00 A.
Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A):
1 out of 2 assignments used, quality = 0.97:
* H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.6-2.9 899=96, 901/1.8=81...(7)
H ALA 117 - HB2 LEU 362 far 0 78 0 - 8.0-8.7
Violated in 0 structures by 0.00 A.
Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.92 A increased from 4.63 A):
1 out of 1 assignment used, quality = 0.99:
* HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 3.8-4.7 1882/1.8=90, 4006/3.2=88...(8)
Violated in 0 structures by 0.00 A.
Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.49 A):
1 out of 2 assignments used, quality = 0.91:
H ARG 123 + HB3 LEU 122 OK 91 92 100 99 3.0-4.3 4.5=99
H LEU 118 - HB3 LEU 122 far 0 93 0 - 8.1-8.6
Violated in 0 structures by 0.00 A.
Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A):
1 out of 1 assignment used, quality = 0.99:
* HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 2.2-4.4 4006/3.2=78, 4002/3.0=68...(9)
Violated in 0 structures by 0.00 A.
Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A):
1 out of 2 assignments used, quality = 0.97:
H ARG 123 + HB2 LEU 122 OK 97 98 100 99 2.2-4.3 4.5=99
H LEU 118 - HB2 LEU 122 far 0 83 0 - 6.5-7.2
Violated in 0 structures by 0.00 A.
Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.19 A):
1 out of 3 assignments used, quality = 0.98:
* H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.3-4.8 1319=87, 617/3986=83...(10)
H VAL 104 - HB2 LEU 122 far 5 98 5 - 5.5-6.7
H GLY 128 - HB2 LEU 122 far 4 89 5 - 3.3-12.9
Violated in 0 structures by 0.00 A.
Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A):
1 out of 4 assignments used, quality = 0.89:
* HA LEU 86 + HB3 LEU 89 OK 89 100 100 89 3.7-4.6 1888/1.8=65...(3)
Violated in 2 structures by 0.01 A.
Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.78 A increased from 4.50 A):
1 out of 1 assignment used, quality = 0.91:
* HA LEU 86 + HB2 LEU 89 OK 91 97 100 94 4.0-4.6 1886/1.8=77, 3088/4.0=59
Violated in 0 structures by 0.00 A.
Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.69 A):
1 out of 2 assignments used, quality = 0.90:
* H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.2-2.5 4.6=100
H GLY 94 - HB2 LEU 89 far 0 96 0 - 7.2-7.7
Violated in 0 structures by 0.00 A.
Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.62 A):
1 out of 4 assignments used, quality = 0.97:
* H GLU 90 + HB3 LEU 89 OK 97 97 100 100 3.7-3.9 4.6=100
H GLY 94 - HB3 LEU 89 far 0 87 0 - 7.7-8.2
H ALA 117 - HB3 LEU 89 far 0 100 0 - 9.4-9.8
Violated in 0 structures by 0.00 A.
Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal):
0 out of 0 assignments used, quality = 0.00:
Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.16 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.0-3.2 2.1/1895=94, 2.1/1896=94...(12)
Violated in 0 structures by 0.00 A.
Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A):
1 out of 3 assignments used, quality = 0.99:
* QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.0-2.7 2.1/1896=91, 2.1/1894=89...(10)
Violated in 0 structures by 0.00 A.
Peak 1896 from c13no.peaks (0.79, 0.97, 42.84 ppm; 4.02 A):
1 out of 3 assignments used, quality = 1.00:
* HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.5-3.0 2.1/1895=92, 2.1/1894=89...(7)
Violated in 0 structures by 0.00 A.
Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 5.00 A increased from 4.70 A):
3 out of 11 assignments used, quality = 1.00:
QE MET 83 +?HB3 LEU 73 OK 96 100 98 99 4.7-5.5 3.4/2961=86, 3.4/1898=86
QB LEU 84 +?HB3 LEU 373 OK 94 95 100 100 4.1-5.1 2.5/1933=99...(5)
HB2 LEU 86 +?HB3 LEU 73 OK 84 100 85 99 4.5-6.3 1782/1894=94...(3)
! HG2 ARG 70 -?HB3 LEU 73 far 2 73 3 - 5.5-6.7
HB3 ARG 74 -?HB3 LEU 73 far 2 60 3 - 5.6-6.6
HG2 ARG 78 -?HB3 LEU 73 lone 1 100 33 4 5.1-7.0 2648/2649=3
Violated in 0 structures by 0.00 A.
Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A):
1 out of 3 assignments used, quality = 0.98:
HG3 MET 83 +?HB3 LEU 73 OK 98 98 100 100 2.5-3.9 1.8/2961=97...(7)
Violated in 0 structures by 0.00 A.
Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A):
1 out of 2 assignments used, quality = 0.99:
* HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.4-2.8 2649=100, 3.0/753=95...(9)
Violated in 0 structures by 0.00 A.
Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A):
1 out of 4 assignments used, quality = 1.00:
*?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1896/3.0=76...(10)
QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 8.4-9.1
Violated in 0 structures by 0.00 A.
Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A):
3 out of 7 assignments used, quality = 0.98:
HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.5-3.0 3.0=100
?HB3 LEU 73 + HB2 LEU 73 OK 78 97 100 81 1.8-1.8 1918/3.2=35, 754/4.0=29...(7)
HG LEU 73 +?HB3 LEU 73 OK 62 69 100 91 2.5-3.0 2.1/1920=43, 2.1/243=39...(7)
HG LEU 73 - HB2 LEU 373 far 0 81 0 - 8.9-11.6
QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 9.9-11.6
Violated in 0 structures by 0.00 A.
Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A):
4 out of 25 assignments used, quality = 0.99:
QB LEU 84 + HB2 LEU 373 OK 95 95 100 100 3.3-4.7 2998/1.8=91, 2938/3.1=60...(18)
QB LEU 84 +?HB3 LEU 373 OK 44 83 100 53 4.1-5.1 2939/1920=34...(3)
HB2 LEU 86 +?HB3 LEU 73 OK 43 91 70 68 4.5-6.3 1782/243=40, 2648/235=34
* HG2 ARG 70 + HB2 LEU 73 OK 43 73 90 65 4.6-5.5 3659/4.6=48, 4.1/1905=25
HG2 ARG 78 -?HB3 LEU 73 far 9 92 10 - 5.1-7.0
QE MET 83 -?HB3 LEU 73 poor 8 90 33 26 4.7-5.5 3.4/1903=26
HB2 LEU 86 - HB2 LEU 73 far 2 100 3 - 5.2-6.6
QE MET 83 - HB2 LEU 73 far 0 100 0 - 5.4-6.7
HB3 ARG 74 - HB2 LEU 73 far 0 60 0 - 5.4-6.8
HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 5.8-7.8
QD LYS 80 - HB2 LEU 373 far 0 65 0 - 7.0-9.3
QE MET 83 - HB2 LEU 373 far 0 100 0 - 7.9-8.5
QB LEU 84 - HB2 LEU 73 far 0 95 0 - 8.8-9.9
QB ARG 48 - HB2 LEU 73 far 0 93 0 - 9.6-11.8
QD LYS 80 - HB2 LEU 73 far 0 65 0 - 9.7-11.6
HB2 LEU 86 - HB2 LEU 373 far 0 100 0 - 9.7-11.2
Violated in 0 structures by 0.00 A.
Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A):
2 out of 16 assignments used, quality = 0.93:
HG3 MET 83 + HB2 LEU 73 OK 88 93 95 99 3.5-5.4 2956/3.2=61, ~2961=61...(15)
HG3 MET 83 +?HB3 LEU 73 OK 41 82 100 50 2.5-3.9 2956/243=34...(3)
QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.5-6.7
HG3 MET 83 - HB2 LEU 373 far 0 93 0 - 7.2-8.5
HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 8.4-9.8
QB GLU 85 - HB2 LEU 373 far 0 95 0 - 8.6-9.1
HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 8.6-9.9
QB GLU 67 - HB2 LEU 73 far 0 93 0 - 8.6-9.2
QB GLU 85 - HB2 LEU 73 far 0 95 0 - 9.2-10.3
QG GLU 90 - HB2 LEU 373 far 0 100 0 - 9.6-13.1
Violated in 0 structures by 0.00 A.
Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A):
1 out of 1 assignment used, quality = 0.94:
* HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 3.3-4.4 2610/999=89, 319/753=85...(5)
Violated in 0 structures by 0.00 A.
Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A):
2 out of 2 assignments used, quality = 0.98:
* HA ARG 70 + HB2 LEU 73 OK 94 95 100 99 2.1-2.6 1904/1.8=80, 2610/4.6=67...(6)
HA ARG 70 +?HB3 LEU 73 OK 68 83 100 82 3.3-4.4 2610/998=42, 319/752=39...(4)
Violated in 0 structures by 0.00 A.
Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A):
1 out of 2 assignments used, quality = 0.99:
* H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 3.3-3.6 753=100, 3.0/2649=91...(9)
Violated in 0 structures by 0.00 A.
Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A):
2 out of 4 assignments used, quality = 1.00:
* H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.1-2.6 4.0=100
H LEU 73 +?HB3 LEU 73 OK 86 89 100 97 3.3-3.6 752=46, 3.0/235=41...(8)
H ARG 78 - HB2 LEU 73 far 0 63 0 - 6.9-7.8
Violated in 0 structures by 0.00 A.
Peak 1908 from c13no.peaks (0.79, 0.79, 27.31 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG LEU 73 + HG LEU 73 OK 100 100 - 100
Peak 1909 from c13no.peaks (-0.64, 0.79, 27.31 ppm; 3.66 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100
QD2 LEU 73 - HG LEU 373 far 0 100 0 - 6.3-7.9
Violated in 0 structures by 0.00 A.
Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A):
2 out of 5 assignments used, quality = 1.00:
* HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.5-3.0 3.0=100
?HB3 LEU 73 + HG LEU 73 OK 85 92 100 92 2.5-3.0 1920/2.1=45, 243/2.1=43...(7)
HG3 GLN 91 - HG LEU 373 far 0 83 0 - 8.2-10.6
HB2 LEU 73 - HG LEU 373 far 0 100 0 - 8.9-11.6
Violated in 0 structures by 0.00 A.
Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.0/1896=78...(10)
Violated in 0 structures by 0.00 A.
Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.59 A increased from 4.08 A):
2 out of 11 assignments used, quality = 0.98:
HB2 LEU 86 + HG LEU 73 OK 93 96 98 100 3.2-5.0 1782/2.1=95, ~3065=61...(9)
QB LEU 84 + HG LEU 373 OK 73 81 90 100 4.0-6.5 2998/3.0=64, ~2997=63...(19)
HG LEU 86 - HG LEU 73 poor 20 60 33 - 3.2-6.4
QE MET 83 - HG LEU 73 far 0 100 0 - 5.4-8.0
HG2 ARG 78 - HG LEU 73 far 0 99 0 - 5.8-8.8
QB LEU 84 - HG LEU 73 far 0 81 0 - 6.8-9.4
HB3 ARG 74 - HG LEU 73 far 0 81 0 - 6.9-8.0
QE MET 83 - HG LEU 373 far 0 100 0 - 7.7-10.0
QB ARG 48 - HG LEU 73 far 0 99 0 - 8.2-10.5
HG LEU 86 - HG LEU 373 far 0 60 0 - 8.7-12.0
HB2 LEU 86 - HG LEU 373 far 0 96 0 - 9.3-11.1
Violated in 0 structures by 0.00 A.
Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A):
0 out of 5 assignments used, quality = 0.00:
HB VAL 88 - HG LEU 373 far 0 63 0 - 7.7-10.4
HG2 PRO 40 - HG LEU 73 far 0 63 0 - 8.4-9.5
HB2 LEU 89 - HG LEU 73 far 0 60 0 - 8.5-9.1
HB VAL 88 - HG LEU 73 far 0 63 0 - 8.7-11.9
HG3 GLU 76 - HG LEU 73 far 0 97 0 - 9.1-12.7
Violated in 20 structures by 2.10 A.
Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A):
1 out of 2 assignments used, quality = 1.00:
* HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.3-3.0 4.3=100
HD2 ARG 70 - HG LEU 73 far 0 100 0 - 7.2-9.7
Violated in 0 structures by 0.00 A.
Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A):
1 out of 5 assignments used, quality = 1.00:
* QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100
?HB3 LEU 73 - HG LEU 73 poor 10 39 100 26 2.5-3.0 1777/2.1=11, 755/1936=6...(5)
QD1 LEU 73 - HG LEU 373 far 0 100 0 - 5.0-7.8
HB3 ARG 44 - HG LEU 73 far 0 93 0 - 5.8-7.8
Violated in 0 structures by 0.00 A.
Peak 1916 from c13no.peaks (0.28, 0.28, 26.98 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100
Peak 1918 from c13no.peaks (0.77, 0.28, 26.98 ppm; 2.75 A):
2 out of 6 assignments used, quality = 0.91:
* HG LEU 73 + QD1 LEU 73 OK 83 83 100 100 2.1-2.1 2.1=100
?HB3 LEU 73 + QD1 LEU 73 OK 50 97 100 51 2.0-2.7 754/1928=16, 1901/3.2=16...(7)
HG LEU 73 - QD1 LEU 373 far 0 83 0 - 5.0-7.8
QD1 LEU 65 - QD1 LEU 73 far 0 87 0 - 6.7-9.2
QD1 LEU 65 - QD1 LEU 373 far 0 87 0 - 9.8-11.9
Violated in 0 structures by 0.00 A.
Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A):
2 out of 6 assignments used, quality = 1.00:
*?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.0-2.7 1895=70, 1896/2.1=64...(12)
QD2 LEU 87 + QD1 LEU 373 OK 65 65 100 100 1.6-2.0 2.1/3115=65, 3110=61...(23)
QD2 LEU 87 - QD1 LEU 73 far 3 65 5 - 3.2-4.7
HG LEU 65 - QD1 LEU 73 far 0 100 0 - 6.8-10.5
QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 7.1-8.8
Violated in 0 structures by 0.00 A.
Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A):
2 out of 6 assignments used, quality = 1.00:
* HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.0-2.5 3.2=100
?HB3 LEU 73 + QD1 LEU 73 OK 84 92 100 91 2.0-2.7 242=39, 243/2.1=35...(8)
HB2 LEU 73 - QD1 LEU 373 far 0 100 0 - 6.5-8.3
HG3 GLN 91 - QD1 LEU 373 far 0 83 0 - 6.9-8.0
HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 9.9-11.3
Violated in 0 structures by 0.00 A.
Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.31 A):
2 out of 14 assignments used, quality = 0.87:
QB LEU 84 + QD1 LEU 373 OK 66 68 98 100 1.8-3.8 2.5/2997=67, 2.5/2993=47...(26)
HG LEU 87 + QD1 LEU 373 OK 62 65 95 100 2.8-4.1 2.1/3115=73, 2.1/3110=68...(20)
HB2 LEU 86 - QD1 LEU 73 far 2 89 3 - 3.8-5.5
HG LEU 86 - QD1 LEU 73 far 0 73 0 - 4.1-6.2
HG LEU 87 - QD1 LEU 73 far 0 65 0 - 4.2-6.7
QE MET 83 - QD1 LEU 73 far 0 99 0 - 4.6-6.4
HG LEU 86 - QD1 LEU 373 far 0 73 0 - 5.3-8.1
QE MET 83 - QD1 LEU 373 far 0 99 0 - 5.5-6.9
QB LEU 84 - QD1 LEU 73 far 0 68 0 - 5.6-7.2
HB2 LEU 86 - QD1 LEU 373 far 0 89 0 - 5.9-7.4
HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 6.3-8.4
HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 6.7-7.5
QB ARG 48 - QD1 LEU 73 far 0 100 0 - 7.7-8.8
HG2 ARG 78 - QD1 LEU 373 far 0 95 0 - 9.2-10.9
Violated in 0 structures by 0.00 A.
Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 4.17 A increased from 3.93 A):
1 out of 5 assignments used, quality = 0.97:
* HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 3.7-4.0 4.1=100
HD2 ARG 70 - QD1 LEU 73 far 0 100 0 - 6.0-7.6
QD ARG 74 - QD1 LEU 73 far 0 60 0 - 6.1-7.6
HA LEU 73 - QD1 LEU 373 far 0 97 0 - 7.0-8.4
QD ARG 46 - QD1 LEU 73 far 0 57 0 - 10.0-11.5
Violated in 0 structures by 0.00 A.
Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A):
1 out of 5 assignments used, quality = 0.78:
HA LEU 84 + QD1 LEU 373 OK 78 78 100 100 1.8-2.8 3.8/2997=74, 2940=73...(22)
HA LEU 84 - QD1 LEU 73 far 8 78 10 - 4.3-6.1
HA VAL 88 - QD1 LEU 373 far 0 71 0 - 5.2-6.3
HA VAL 88 - QD1 LEU 73 far 0 71 0 - 7.8-9.0
HA LEU 45 - QD1 LEU 73 far 0 78 0 - 9.9-11.1
Violated in 0 structures by 0.00 A.
Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 5.15 A increased from 4.58 A):
2 out of 2 assignments used, quality = 1.00:
HA MET 83 + QD1 LEU 73 OK 100 100 100 100 2.4-5.1 2973/2.1=96, 2972=90...(14)
HA MET 83 + QD1 LEU 373 OK 86 100 88 99 4.6-5.8 3.5/1081=64, 3.0/1073=62...(10)
Violated in 0 structures by 0.00 A.
Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A):
2 out of 4 assignments used, quality = 0.98:
HE3 TRP 72 + QD1 LEU 73 OK 89 100 90 100 3.3-4.8 211/2.1=65, 2.5/217=58...(12)
HZ3 TRP 72 + QD1 LEU 73 OK 85 85 100 100 3.2-4.2 217=64, 218/2.1=55...(13)
HZ3 TRP 72 - QD1 LEU 373 far 0 85 0 - 7.1-8.1
HE3 TRP 72 - QD1 LEU 373 far 0 100 0 - 8.3-9.4
Violated in 0 structures by 0.00 A.
Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.68 A increased from 4.40 A):
4 out of 9 assignments used, quality = 0.98:
HZ2 TRP 72 + QD1 LEU 73 OK 72 100 73 100 5.0-5.4 198/2.1=89, 192/3110=68...(14)
H TRP 72 + QD1 LEU 73 OK 67 76 90 97 4.3-5.7 4.6/1928=56, 283=49...(9)
HH2 TRP 72 + QD1 LEU 73 OK 60 60 100 100 4.1-4.7 2.4/217=76, ~198=56...(13)
QE PHE 47 + QD1 LEU 73 OK 59 100 90 65 4.4-5.3 318/8277=33, 316/3148=23...(5)
HH2 TRP 72 - QD1 LEU 373 far 0 60 0 - 6.3-6.9
H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.9-8.7
HZ2 TRP 72 - QD1 LEU 373 far 0 100 0 - 7.0-7.6
QE PHE 47 - QD1 LEU 373 far 0 100 0 - 7.4-8.7
H TRP 72 - QD1 LEU 373 far 0 76 0 - 9.7-11.2
Violated in 0 structures by 0.00 A.
Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 5.00 A):
2 out of 3 assignments used, quality = 1.00:
H LEU 87 + QD1 LEU 373 OK 100 100 100 100 4.2-4.6 1104/3115=90...(11)
H LEU 87 + QD1 LEU 73 OK 95 100 98 98 4.0-5.3 1102/2.1=87, 1103=48...(5)
H ARG 46 - QD1 LEU 73 far 0 73 0 - 9.3-10.8
Violated in 0 structures by 0.00 A.
Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.86 A increased from 3.64 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 73 + QD1 LEU 73 OK 100 100 100 100 3.1-4.2 755=85, 1789/2.1=68...(16)
H LEU 73 - QD1 LEU 373 far 0 100 0 - 8.1-9.6
Violated in 1 structures by 0.02 A.
Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A):
1 out of 3 assignments used, quality = 1.00:
* H ARG 74 + QD1 LEU 73 OK 100 100 100 100 3.7-4.6 4.9=100
H ARG 48 - QD1 LEU 73 far 0 73 0 - 7.9-9.2
H ARG 74 - QD1 LEU 373 far 0 100 0 - 8.3-10.0
Violated in 0 structures by 0.00 A.
Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A):
1 out of 2 assignments used, quality = 0.99:
* QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100
QD2 LEU 73 - QD1 LEU 373 far 0 99 0 - 4.0-5.2
Violated in 0 structures by 0.00 A.
Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A):
2 out of 8 assignments used, quality = 0.99:
* HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100
?HB3 LEU 73 + QD2 LEU 73 OK 70 97 100 72 2.0-3.2 754/1789=26, 236/1783=24...(6)
QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 5.8-6.7
HG LEU 73 - QD2 LEU 373 far 0 96 0 - 6.3-7.9
QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 8.9-10.3
QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 9.1-10.0
QD2 LEU 93 - QD2 LEU 73 far 0 99 0 - 9.6-10.8
Violated in 0 structures by 0.00 A.
Peak 1932 from c13no.peaks (0.72, -0.65, 21.81 ppm; 3.08 A):
3 out of 9 assignments used, quality = 0.94:
QD1 LEU 84 + QD2 LEU 373 OK 75 86 90 97 2.9-3.8 2997/2.1=59, 3067=51...(20)
QD1 LEU 87 + QD2 LEU 373 OK 60 86 70 100 2.9-3.8 8270/2.1=61, 2.1/3134=55...(18)
?HB3 LEU 73 + QD2 LEU 73 OK 37 93 100 40 2.0-3.2 2974/2973=32...(4)
QD1 LEU 87 - QD2 LEU 73 far 0 86 0 - 4.0-5.1
QD1 LEU 84 - QD2 LEU 73 far 0 86 0 - 4.4-5.5
QD2 LEU 89 - QD2 LEU 73 far 0 89 0 - 7.4-8.1
QD2 LEU 45 - QD2 LEU 73 far 0 98 0 - 7.8-10.5
QD2 LEU 89 - QD2 LEU 373 far 0 89 0 - 10.0-10.6
Violated in 0 structures by 0.00 A.
Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A):
1 out of 4 assignments used, quality = 0.94:
QD1 LEU 84 +?HB3 LEU 373 OK 94 100 100 94 2.2-2.9 2997/1919=55...(8)
Violated in 0 structures by 0.00 A.
Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A):
2 out of 3 assignments used, quality = 0.95:
* HE3 TRP 72 + HG LEU 73 OK 86 96 90 100 3.0-5.8 211/2.1=82, ~218=55...(10)
HZ3 TRP 72 + HG LEU 73 OK 61 68 90 100 3.7-5.8 218/2.1=58, ~207=57...(14)
HZ3 TRP 72 - HG LEU 373 far 0 68 0 - 9.7-11.0
Violated in 1 structures by 0.02 A.
Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A):
2 out of 5 assignments used, quality = 1.00:
HZ2 TRP 72 + HG LEU 73 OK 100 100 100 100 4.7-5.1 198/2.1=92, 192/8229=67...(15)
H TRP 72 + HG LEU 73 OK 72 81 90 99 3.8-6.4 4.6/1936=58, 283/2.1=57...(9)
QE PHE 47 - HG LEU 73 far 10 100 10 - 5.4-7.5
H GLU 67 - HG LEU 73 far 0 81 0 - 9.2-11.9
QE PHE 47 - HG LEU 373 far 0 100 0 - 9.6-11.2
Violated in 0 structures by 0.00 A.
Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A):
1 out of 2 assignments used, quality = 0.99:
* H LEU 73 + HG LEU 73 OK 99 99 100 100 2.2-4.3 1928/2.1=78, 1789/2.1=76...(19)
H ARG 78 - HG LEU 73 far 0 65 0 - 7.4-9.2
Violated in 1 structures by 0.01 A.
Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A):
1 out of 7 assignments used, quality = 1.00:
* QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100
QD1 LEU 84 - QG ARG 374 far 0 54 0 - 5.4-5.8
QD1 LEU 87 - QG ARG 374 far 0 54 0 - 7.6-8.3
QD2 LEU 89 - HG LEU 45 far 0 98 0 - 8.0-11.7
QD1 LEU 84 - QG ARG 74 far 0 54 0 - 9.2-10.2
QD2 LEU 45 - QG ARG 74 far 0 60 0 - 9.4-11.8
Violated in 0 structures by 0.00 A.
Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A):
1 out of 7 assignments used, quality = 1.00:
* QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100
HG LEU 73 - QG ARG 74 far 0 28 0 - 5.4-6.3
QD1 LEU 89 - HG LEU 45 far 0 99 0 - 6.2-9.5
QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.0-11.2
QD2 LEU 93 - HG LEU 45 far 0 73 0 - 9.3-13.0
QD1 LEU 89 - QG ARG 74 far 0 58 0 - 9.9-11.4
Violated in 0 structures by 0.00 A.
Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A):
1 out of 7 assignments used, quality = 1.00:
* HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.3-3.0 3.1=90, 1.8/1941=52...(14)
QB ALA 115 - QD1 LEU 89 far 3 51 5 - 3.6-4.3
HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 3.7-5.8
HG LEU 62 - QD1 LEU 389 far 0 61 0 - 7.1-9.1
HB3 LEU 45 - QD1 LEU 89 far 0 61 0 - 7.4-8.9
QB ALA 115 - QD1 LEU 45 far 0 92 0 - 9.1-11.1
Violated in 0 structures by 0.00 A.
Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A):
1 out of 13 assignments used, quality = 1.00:
* HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100
QG ARG 48 - QD1 LEU 89 far 0 60 0 - 3.8-5.4
QB ALA 43 - QD1 LEU 45 far 0 100 0 - 4.3-6.3
QG ARG 48 - QD1 LEU 45 far 0 100 0 - 5.5-8.0
HG LEU 45 - QD1 LEU 89 far 0 61 0 - 6.2-9.5
QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.2-8.6
QB ALA 43 - QD1 LEU 89 far 0 60 0 - 7.4-8.5
QG ARG 48 - QD1 LEU 389 far 0 60 0 - 8.3-11.1
QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.0-11.2
QG ARG 66 - QD1 LEU 389 far 0 39 0 - 9.8-10.6
QG ARG 74 - QD1 LEU 89 far 0 31 0 - 9.9-11.4
QB ALA 95 - QD1 LEU 345 far 0 100 0 - 10.0-11.6
Violated in 0 structures by 0.00 A.
Peak 1941 from c13no.peaks (1.76, 0.82, 25.73 ppm; 2.92 A):
2 out of 17 assignments used, quality = 1.00:
* HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.4 3.1=80, 1.8/1939=63...(14)
HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100
HG3 PRO 109 - QD1 LEU 89 poor 13 59 23 - 2.4-4.7
QB ARG 48 - QD1 LEU 89 far 0 33 0 - 4.5-6.6
HB2 ARG 108 - QD1 LEU 45 far 0 99 0 - 4.8-8.2
HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 5.0-6.4
QB ARG 48 - QD1 LEU 45 far 0 65 0 - 5.8-6.5
HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 6.5-8.3
HB2 LEU 45 - QD1 LEU 89 far 0 61 0 - 7.2-8.7
HG3 PRO 109 - QD1 LEU 45 far 0 99 0 - 7.9-11.3
QB LEU 84 - QD1 LEU 89 far 0 61 0 - 8.7-9.2
HG LEU 89 - QD1 LEU 45 far 0 73 0 - 8.8-10.8
HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 9.2-10.1
QB ARG 48 - QD1 LEU 389 far 0 33 0 - 9.7-11.7
HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 9.8-11.9
HG3 ARG 103 - QD1 LEU 89 far 0 54 0 - 10.0-13.4
QB LEU 84 - QD1 LEU 389 far 0 61 0 - 10.0-11.0
Violated in 0 structures by 0.00 A.
Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A):
2 out of 7 assignments used, quality = 0.99:
* HB3 LEU 45 + QD2 LEU 45 OK 96 99 100 97 2.2-3.2 3.1=63, 1939/2.1=48...(13)
QB ALA 115 + QD2 LEU 89 OK 67 96 100 70 2.2-2.5 1680=35, 1687/3200=19...(7)
HB3 LEU 93 - QD2 LEU 89 far 0 59 0 - 3.6-4.3
HG LEU 62 - QD2 LEU 389 far 0 98 0 - 5.2-6.7
QB ALA 115 - QD2 LEU 45 far 0 99 0 - 7.6-11.6
HB3 LEU 93 - QD2 LEU 45 far 0 63 0 - 8.3-12.4
HB3 LEU 45 - QD2 LEU 89 far 0 97 0 - 9.3-10.9
Violated in 0 structures by 0.00 A.
Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A):
1 out of 10 assignments used, quality = 0.97:
* HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100
QG ARG 46 - QD2 LEU 45 poor 7 81 40 22 2.1-6.2 4.4/1955=18, ~2661=4
QG ARG 48 - QD2 LEU 45 far 0 99 0 - 4.0-6.7
QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.2-6.8
QG ARG 48 - QD2 LEU 89 far 0 96 0 - 5.9-7.1
QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.1-7.0
HG LEU 45 - QD2 LEU 89 far 0 94 0 - 8.0-11.7
QG ARG 48 - QD2 LEU 389 far 0 96 0 - 8.9-10.8
QB ALA 95 - QD2 LEU 345 far 0 93 0 - 9.0-10.8
QB ALA 43 - QD2 LEU 89 far 0 85 0 - 9.5-10.4
Violated in 0 structures by 0.00 A.
Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A):
3 out of 15 assignments used, quality = 1.00:
* HB2 LEU 45 + QD2 LEU 45 OK 98 100 100 98 2.5-3.2 3.1=75, 1941/2.1=43...(11)
HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100
HG3 PRO 109 + QD2 LEU 89 OK 27 97 98 28 2.2-3.3 1682/1680=15...(3)
QB ARG 48 - QD2 LEU 45 far 0 65 0 - 3.7-5.0
HB2 ARG 108 - QD2 LEU 45 far 0 99 0 - 4.1-9.7
HG3 PRO 109 - QD2 LEU 45 far 0 99 0 - 6.2-11.9
HG LEU 89 - QD2 LEU 45 far 0 73 0 - 6.6-11.1
QB ARG 48 - QD2 LEU 89 far 0 62 0 - 6.7-8.0
HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 6.9-7.7
HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 7.1-8.5
HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 7.3-8.0
HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 8.2-12.3
HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 8.7-11.8
QB LEU 84 - QD2 LEU 89 far 0 98 0 - 8.9-9.3
HB2 LEU 45 - QD2 LEU 89 far 0 98 0 - 9.2-10.9
Violated in 0 structures by 0.00 A.
Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A):
1 out of 2 assignments used, quality = 0.89:
* QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.2-3.2 3.1=100
QD2 LEU 89 - HB3 LEU 45 far 0 98 0 - 9.3-10.9
Violated in 0 structures by 0.00 A.
Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A):
1 out of 2 assignments used, quality = 1.00:
* QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-3.0 3.1=100
QD1 LEU 89 - HB3 LEU 45 far 0 99 0 - 7.4-8.9
Violated in 0 structures by 0.00 A.
Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A):
1 out of 10 assignments used, quality = 0.76:
* HA ALA 42 + QD1 LEU 45 OK 76 83 100 92 1.9-3.1 1581=78, 1583/3.1=44...(5)
HA GLU 90 - QD1 LEU 89 poor 17 61 48 60 2.3-4.6 ~1145=20, ~3186=18...(5)
HA ALA 43 - QD1 LEU 45 far 2 99 3 - 3.3-6.1
HA LEU 68 - QD1 LEU 45 far 0 63 0 - 6.4-10.1
HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 6.5-7.6
HA ALA 42 - QD1 LEU 89 far 0 44 0 - 8.6-10.2
HA ALA 43 - QD1 LEU 89 far 0 58 0 - 9.3-10.4
HA2 GLY 39 - QD1 LEU 89 far 0 39 0 - 9.5-12.1
HA GLU 90 - QD1 LEU 389 far 0 61 0 - 9.7-12.7
HA LEU 96 - QD1 LEU 89 far 0 33 0 - 9.8-11.4
Violated in 0 structures by 0.00 A.
Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.18 A increased from 3.71 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 45 + HG LEU 45 OK 100 100 100 100 2.4-4.1 686=95, 685/3.0=76...(9)
H LEU 45 - QG ARG 74 far 0 60 0 - 9.4-10.4
Violated in 0 structures by 0.00 A.
Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A):
1 out of 4 assignments used, quality = 1.00:
* H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-3.8 688=95, 686/2.1=87...(11)
H LEU 93 - QD1 LEU 89 poor 12 45 48 56 3.9-5.8 1175/3.2=30, 3197/2.1=30...(5)
H LEU 45 - QD1 LEU 89 far 0 60 0 - 6.6-7.7
H LEU 62 - QD1 LEU 389 far 0 60 0 - 9.9-10.7
Violated in 0 structures by 0.00 A.
Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.92 A increased from 4.63 A):
2 out of 7 assignments used, quality = 0.95:
* H ALA 42 + QD1 LEU 45 OK 91 98 100 93 3.8-4.9 3.0/1581=88, ~1583=43
H ALA 43 + QD1 LEU 45 OK 41 68 75 80 3.9-5.6 3.6/1581=79
H ALA 42 - QD1 LEU 89 far 0 57 0 - 7.7-9.9
H ALA 43 - QD1 LEU 89 far 0 35 0 - 8.2-9.8
H GLU 85 - QD1 LEU 89 far 0 54 0 - 8.5-9.4
HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 8.7-12.4
H VAL 119 - QD1 LEU 89 far 0 45 0 - 8.7-9.6
Violated in 0 structures by 0.00 A.
Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A):
1 out of 3 assignments used, quality = 1.00:
* H ARG 46 + QD1 LEU 45 OK 100 100 100 100 1.7-4.5 669=88, 665/3.1=75...(8)
H LEU 87 - QD1 LEU 89 far 0 41 0 - 6.2-6.7
H ARG 46 - QD1 LEU 89 far 0 60 0 - 8.5-9.2
Violated in 1 structures by 0.00 A.
Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.85 A):
2 out of 6 assignments used, quality = 1.00:
* H LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.0-4.1 686/2.1=83, 688/2.1=66...(9)
H LEU 93 + QD2 LEU 89 OK 62 81 100 76 2.8-4.0 444/3185=37, 440/3200=33...(6)
H LEU 62 - QD2 LEU 389 far 0 98 0 - 7.7-8.6
H LEU 45 - QD2 LEU 89 far 0 98 0 - 8.9-9.9
H GLN 64 - QD2 LEU 389 far 0 90 0 - 10.0-11.2
H LEU 93 - QD2 LEU 45 far 0 85 0 - 10.0-14.1
Violated in 0 structures by 0.00 A.
Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.16 A increased from 4.85 A):
1 out of 3 assignments used, quality = 0.99:
* H ARG 48 + QD2 LEU 45 OK 99 100 100 99 4.6-5.1 748=98, 1958/4.0=66
H ASP 120 - QD2 LEU 89 far 0 83 0 - 8.6-9.0
H ARG 48 - QD2 LEU 89 far 0 98 0 - 9.3-10.3
Violated in 0 structures by 0.00 A.
Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A):
1 out of 2 assignments used, quality = 1.00:
* H ARG 46 + QD2 LEU 45 OK 100 100 100 100 2.8-4.6 665/3.1=78, 1952/2.1=76...(10)
H LEU 87 - QD2 LEU 89 far 0 62 0 - 7.3-7.6
Violated in 2 structures by 0.00 A.
Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A):
1 out of 1 assignment used, quality = 0.90:
* H ARG 46 + HA LEU 45 OK 90 90 100 100 3.5-3.6 3.6=100
Violated in 0 structures by 0.00 A.
Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A):
2 out of 4 assignments used, quality = 1.00:
* H LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100
H LEU 62 + HA LEU 62 OK 82 82 100 100 2.8-2.8 3.0=100
H GLN 64 - HA LEU 62 poor 19 72 33 79 4.1-4.6 180/3.6=51, 911/5.0=32...(8)
H LEU 93 - HA LEU 362 far 0 64 0 - 7.3-7.7
Violated in 0 structures by 0.00 A.
Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A):
1 out of 1 assignment used, quality = 0.90:
* H ARG 48 + HA LEU 45 OK 90 100 100 90 3.5-3.7 138/759=55, 132/673=44...(5)
Violated in 0 structures by 0.00 A.
Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 46 + QB ARG 46 OK 100 100 100 100 2.1-2.1 3.5=100
Violated in 0 structures by 0.00 A.
Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.12 A):
1 out of 1 assignment used, quality = 0.97:
* H ARG 46 + QG ARG 46 OK 97 97 100 100 3.3-3.5 664/2.1=93, 4.4=83...(10)
Violated in 0 structures by 0.00 A.
Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A):
1 out of 1 assignment used, quality = 0.90:
* H ARG 46 + QD ARG 46 OK 90 90 100 100 2.6-3.3 661=90, 664/2.9=84...(10)
Violated in 0 structures by 0.00 A.
Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A):
1 out of 5 assignments used, quality = 0.90:
* H ARG 103 + QD ARG 103 OK 90 90 100 100 3.3-3.9 240=85, 3562/2.5=74...(17)
H ILE 100 - QD ARG 103 far 2 95 3 - 4.5-6.8
H TRP 72 - QD ARG 46 far 0 73 0 - 8.0-8.4
QE PHE 47 - QD ARG 46 far 0 100 0 - 9.3-9.5
H GLU 67 - QD ARG 46 far 0 87 0 - 9.5-11.1
Violated in 0 structures by 0.00 A.
Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A):
1 out of 4 assignments used, quality = 0.97:
* QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.1-2.1 2.1=100
HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.0-8.2
HB2 PHE 47 - QG ARG 46 far 0 60 0 - 6.4-6.7
HD2 ARG 108 - QG ARG 46 far 0 65 0 - 9.8-13.8
Violated in 0 structures by 0.00 A.
Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A):
1 out of 2 assignments used, quality = 0.97:
* QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.0 2.1=100
HB2 LEU 65 - QG ARG 46 far 0 97 0 - 9.9-11.2
Violated in 0 structures by 0.00 A.
Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.76 A):
2 out of 7 assignments used, quality = 0.98:
* QB ARG 46 + QD ARG 46 OK 95 97 100 98 1.9-2.1 2.9=87, 2.5/1170=32...(11)
HB3 ARG 103 + QD ARG 103 OK 71 80 100 89 2.0-3.3 3.4=51, 3.0/3552=28...(12)
HG LEU 122 - QD ARG 103 far 0 97 0 - 4.3-6.1
HG LEU 118 - QD ARG 103 far 0 97 0 - 5.6-8.8
HB3 GLN 101 - QD ARG 103 far 0 87 0 - 6.3-7.9
HB3 GLU 125 - QD ARG 103 far 0 97 0 - 7.2-11.6
HB2 LEU 93 - QD ARG 103 far 0 96 0 - 9.7-12.5
Violated in 0 structures by 0.00 A.
Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A):
1 out of 1 assignment used, quality = 1.00:
* QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A):
1 out of 2 assignments used, quality = 1.00:
* QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.7 2.7=100
QD PHE 47 - HB3 PHE 392 far 0 66 0 - 6.9-7.3
Violated in 0 structures by 0.00 A.
Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A):
1 out of 2 assignments used, quality = 0.99:
* H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.2-2.8 4.0=100
HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 8.4-10.5
Violated in 0 structures by 0.00 A.
Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.92 A):
1 out of 1 assignment used, quality = 0.99:
* H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.3-2.9 4.0=100
Violated in 0 structures by 0.00 A.
Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A):
1 out of 1 assignment used, quality = 1.00:
* QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.6 2.7=100
Violated in 0 structures by 0.00 A.
Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.10 A):
1 out of 1 assignment used, quality = 1.00:
* QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.9 3.7=100
Violated in 0 structures by 0.00 A.
Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A):
0 out of 2 assignments used, quality = 0.00:
QG ARG 66 - HA PHE 47 far 0 60 0 - 7.9-8.5
QB ALA 63 - HA PHE 47 far 0 95 0 - 9.3-10.1
Violated in 20 structures by 3.45 A.
Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.9-3.0 2486=99, 2.1/2487=63...(9)
Violated in 0 structures by 0.00 A.
Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A):
1 out of 1 assignment used, quality = 0.34:
HB3 TRP 72 + HB2 PHE 47 OK 34 97 100 35 4.2-4.7 2633/1630=18...(3)
Violated in 0 structures by 0.00 A.
Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A):
1 out of 8 assignments used, quality = 1.00:
* QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.5 2.8=100
HG LEU 87 - QD ARG 348 far 0 78 0 - 5.5-8.8
HB2 LEU 86 - QD ARG 48 far 0 78 0 - 6.8-9.0
HG LEU 86 - QD ARG 48 far 0 85 0 - 7.3-11.4
HG LEU 87 - QD ARG 48 far 0 78 0 - 7.5-9.3
HB3 GLU 41 - QD ARG 48 far 0 98 0 - 8.1-10.5
QB ARG 48 - QD ARG 348 far 0 100 0 - 8.9-11.1
HB2 ARG 108 - QD ARG 48 far 0 76 0 - 8.9-13.0
Violated in 0 structures by 0.00 A.
Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A):
1 out of 8 assignments used, quality = 0.95:
* QG ARG 48 + QD ARG 48 OK 95 95 100 100 2.0-2.1 2.1=100
HG LEU 45 - QD ARG 48 far 0 90 0 - 6.3-8.6
QB ALA 43 - QD ARG 48 far 0 78 0 - 6.5-8.3
QB ALA 95 - QD ARG 348 far 0 85 0 - 6.5-8.3
QG ARG 46 - QD ARG 48 far 0 90 0 - 7.7-9.3
QG ARG 48 - QD ARG 348 far 0 95 0 - 8.0-10.3
QB ALA 95 - QD ARG 48 far 0 85 0 - 9.0-11.3
Violated in 0 structures by 0.00 A.
Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A):
1 out of 2 assignments used, quality = 0.99:
* QD ARG 48 + QG ARG 48 OK 99 99 100 100 2.0-2.1 2.1=100
QD ARG 48 - QG ARG 348 far 0 99 0 - 8.0-10.3
Violated in 0 structures by 0.00 A.
Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.33 A):
1 out of 2 assignments used, quality = 1.00:
* QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.5 2.8=100
QD ARG 48 - QB ARG 348 far 0 100 0 - 8.9-11.1
Violated in 0 structures by 0.00 A.
Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A):
1 out of 3 assignments used, quality = 0.93:
QD PHE 47 + QD ARG 48 OK 93 97 100 97 2.1-4.4 1987/2.1=56, 4.7/744=46...(7)
HE21 GLN 105 - QD ARG 48 far 0 73 0 - 7.7-11.0
QD PHE 47 - QD ARG 348 far 0 97 0 - 9.4-10.5
Violated in 0 structures by 0.00 A.
Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A):
2 out of 7 assignments used, quality = 0.94:
QE PHE 47 + QD ARG 48 OK 85 87 100 98 3.0-4.8 2.2/1981=79, ~1987=47...(6)
HH2 TRP 72 + QD ARG 48 OK 61 97 83 77 4.2-5.8 134/2.5=67, 1988/2.1=23, ~1988=8
HZ2 TRP 72 - QD ARG 48 poor 20 78 25 - 5.0-7.0
QE PHE 47 - QD ARG 348 far 0 87 0 - 7.7-8.8
HH2 TRP 72 - QD ARG 348 far 0 97 0 - 8.5-9.7
H GLU 67 - QD ARG 48 far 0 100 0 - 9.3-12.1
HZ2 TRP 72 - QD ARG 348 far 0 78 0 - 9.9-11.5
Violated in 0 structures by 0.00 A.
Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A):
1 out of 1 assignment used, quality = 0.99:
* H ARG 48 + QD ARG 48 OK 99 99 100 100 2.6-4.4 744=99, 747/2.1=97...(5)
Violated in 0 structures by 0.00 A.
Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A):
0 out of 1 assignment used, quality = 0.00:
H GLN 105 - QD ARG 48 far 0 60 0 - 9.6-12.8
Violated in 20 structures by 5.36 A.
Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.48 A):
1 out of 2 assignments used, quality = 0.99:
* HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100
HE ARG 48 - QD ARG 348 far 0 99 0 - 7.0-9.5
Violated in 0 structures by 0.00 A.
Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A):
1 out of 2 assignments used, quality = 1.00:
QD PHE 47 + QG ARG 48 OK 100 100 100 100 1.9-5.0 1981/2.1=85, 137/747=68...(8)
HE21 GLN 105 - QG ARG 48 far 0 93 0 - 7.0-10.0
Violated in 0 structures by 0.00 A.
Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A):
3 out of 6 assignments used, quality = 0.98:
QE PHE 47 + QG ARG 48 OK 87 87 100 100 3.2-5.5 2.2/1987=82, ~1981=69...(9)
HH2 TRP 72 + QG ARG 48 OK 73 97 88 86 4.6-6.6 134/3.2=75, 1982/2.1=38
HZ2 TRP 72 + QG ARG 48 OK 35 78 58 78 5.6-7.7 ~134=51, ~1345=30...(5)
QE PHE 47 - QG ARG 348 far 0 87 0 - 8.8-9.8
HH2 TRP 72 - QG ARG 348 far 0 97 0 - 9.4-10.3
H GLU 67 - QG ARG 48 far 0 100 0 - 10.0-12.2
Violated in 0 structures by 0.00 A.
Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-4.0 4.4=100
Violated in 0 structures by 0.00 A.
Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A):
1 out of 2 assignments used, quality = 0.99:
* HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.2 3.2=100
HE ARG 48 - QG ARG 348 far 0 99 0 - 8.5-10.2
Violated in 0 structures by 0.00 A.
Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.45 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.6 3.4=100
Violated in 0 structures by 0.00 A.
Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A):
0 out of 0 assignments used, quality = 0.00:
Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.57 A):
1 out of 2 assignments used, quality = 1.00:
* H CYS 49 + QB ARG 48 OK 100 100 100 100 2.8-3.4 3.8=100
H ARG 108 - QB ARG 48 far 0 99 0 - 9.4-11.2
Violated in 0 structures by 0.00 A.
Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.50 A increased from 5.37 A):
1 out of 4 assignments used, quality = 0.99:
QE PHE 47 + QB ARG 48 OK 99 100 100 99 4.7-5.8 ~1981=61, ~1987=61...(8)
HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 6.6-8.3
H TRP 72 - QB ARG 48 far 0 78 0 - 8.6-10.1
QE PHE 47 - QB ARG 348 far 0 100 0 - 9.9-11.1
Violated in 6 structures by 0.06 A.
Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A):
1 out of 1 assignment used, quality = 0.91:
HE22 GLN 91 + HA ARG 348 OK 91 97 100 94 2.9-4.2 1.7/414=93, 1162/3.4=13
Violated in 0 structures by 0.00 A.
Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A):
1 out of 2 assignments used, quality = 0.83:
HE21 GLN 91 + HA ARG 348 OK 83 87 100 95 3.1-4.3 414=84, 1.7/1995=69, ~1162=8
HE22 GLN 105 - HA ARG 48 far 0 100 0 - 8.7-12.4
Violated in 0 structures by 0.00 A.
Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A):
1 out of 2 assignments used, quality = 0.99:
* H PHE 50 + HA ARG 48 OK 99 99 100 99 3.4-3.7 141/3.6=90, 770=90, 777/3.4=32
QD PHE 92 - HA ARG 348 far 0 89 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A):
1 out of 1 assignment used, quality = 0.96:
QD PHE 47 + HA ARG 48 OK 96 97 100 100 3.1-4.3 322/3.0=79, 1981/1173=74...(7)
Violated in 0 structures by 0.00 A.
Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A):
1 out of 1 assignment used, quality = 1.00:
* H CYS 49 + HA ARG 48 OK 100 100 100 100 3.3-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 48 + HA ARG 48 OK 100 100 100 100 2.8-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 2001 from c13no.peaks (8.51, 3.83, 55.78 ppm; 4.97 A):
0 out of 2 assignments used, quality = 0.00:
H LEU 68 - HA ARG 48 far 0 100 0 - 8.9-9.4
H LEU 89 - HA ARG 348 far 0 100 0 - 9.5-10.3
Violated in 20 structures by 3.51 A.
Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.11 A):
1 out of 2 assignments used, quality = 0.89:
* HA ARG 46 + HB2 CYS 49 OK 89 90 100 99 2.3-3.9 2003/1.8=85, 757/760=75...(4)
HA GLN 91 - HB2 CYS 349 far 0 65 0 - 9.4-10.2
Violated in 0 structures by 0.00 A.
Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A):
1 out of 3 assignments used, quality = 0.89:
* HA ARG 46 + HB3 CYS 49 OK 89 92 100 97 2.2-3.8 2002/1.8=75, 757/761=73...(4)
HA GLN 91 - HB3 CYS 349 far 0 68 0 - 9.3-9.8
HA GLN 105 - HB3 CYS 49 far 0 78 0 - 10.0-12.7
Violated in 0 structures by 0.00 A.
Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A):
1 out of 1 assignment used, quality = 0.97:
* H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.6-4.3 4.5=100
Violated in 0 structures by 0.00 A.
Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A):
1 out of 1 assignment used, quality = 0.96:
* H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.2-2.8 4.1=99, 760/1.8=82...(4)
Violated in 0 structures by 0.00 A.
Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.39 A):
1 out of 1 assignment used, quality = 0.97:
* H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.5-4.1 4.5=100
Violated in 0 structures by 0.00 A.
Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.16 A):
1 out of 1 assignment used, quality = 0.99:
* H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.6-3.5 4.1=100
Violated in 0 structures by 0.00 A.
Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 5.39 A increased from 4.79 A):
1 out of 6 assignments used, quality = 0.99:
QB ALA 95 + HB3 PHE 350 OK 99 99 100 100 3.2-5.2 278/2.7=100, 1714/1.8=93...(7)
QG ARG 46 - HB3 PHE 50 lone 0 60 40 1 5.8-7.8
QG ARG 48 - HB3 PHE 50 far 0 100 0 - 6.5-7.1
QB ALA 43 - HB3 PHE 50 far 0 98 0 - 8.0-9.7
HG LEU 45 - HB3 PHE 50 far 0 100 0 - 8.4-11.1
QG ARG 66 - HB3 PHE 50 far 0 65 0 - 8.4-9.3
Violated in 0 structures by 0.00 A.
Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 2.7-4.7 279/2.6=94, 2498=94...(6)
Violated in 1 structures by 0.00 A.
Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.31 A):
1 out of 4 assignments used, quality = 0.96:
* QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 3.1-4.7 2.1/2370=99, 2396/2.6=91...(9)
QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 6.8-9.4
QD1 LEU 87 - HB3 PHE 350 far 0 100 0 - 7.6-9.0
QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 8.8-11.3
Violated in 0 structures by 0.00 A.
Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 2.0-3.0 2370=100, 2359/1.8=87...(11)
HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 9.0-10.9
Violated in 0 structures by 0.00 A.
Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.97 A):
1 out of 5 assignments used, quality = 1.00:
QB ALA 95 + HB2 PHE 350 OK 100 100 100 100 3.6-5.0 8165/2.7=97, 1714=97...(8)
QG ARG 48 - HB2 PHE 50 far 0 100 0 - 6.0-6.8
QB ALA 43 - HB2 PHE 50 far 0 100 0 - 8.1-9.4
QG ARG 66 - HB2 PHE 50 far 0 78 0 - 8.5-9.3
HG LEU 45 - HB2 PHE 50 far 0 100 0 - 8.6-11.7
Violated in 1 structures by 0.00 A.
Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 68 + HB2 PHE 50 OK 100 100 100 100 3.0-4.5 279/2.6=92, 2009/1.8=76...(7)
Violated in 0 structures by 0.00 A.
Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 1.9-2.7 2359=100, 2370/1.8=89...(13)
HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 8.9-10.2
Violated in 0 structures by 0.00 A.
Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A):
1 out of 3 assignments used, quality = 1.00:
* H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.4-2.8 775=99, 772/1.8=86...(6)
QD PHE 92 - HB3 PHE 350 far 0 85 0 - 6.2-8.0
HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 8.0-11.7
Violated in 0 structures by 0.00 A.
Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A):
1 out of 3 assignments used, quality = 1.00:
* H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.8-4.2 4.4=100
H ALA 63 - HB3 PHE 50 far 0 99 0 - 9.3-9.8
H GLU 90 - HB3 PHE 350 far 0 65 0 - 9.4-11.5
Violated in 0 structures by 0.00 A.
Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A):
1 out of 3 assignments used, quality = 1.00:
* QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.5 2.6=100
HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.4-6.5
QE PHE 92 - HB3 PHE 350 far 0 60 0 - 8.2-9.9
Violated in 0 structures by 0.00 A.
Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A):
1 out of 1 assignment used, quality = 0.99:
* QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.4 4.5=100
Violated in 0 structures by 0.00 A.
Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A):
1 out of 3 assignments used, quality = 1.00:
* H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.6 772=100, 775/1.8=84...(8)
QD PHE 92 - HB2 PHE 350 far 0 85 0 - 6.5-7.7
HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 8.4-11.2
Violated in 0 structures by 0.00 A.
Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A):
1 out of 3 assignments used, quality = 1.00:
* QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.5 2.6=100
HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 6.1-6.7
QE PHE 92 - HB2 PHE 350 far 0 60 0 - 8.6-9.7
Violated in 0 structures by 0.00 A.
Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A):
1 out of 1 assignment used, quality = 1.00:
* QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.4 4.5=100
Violated in 0 structures by 0.00 A.
Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A):
1 out of 2 assignments used, quality = 0.97:
* H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.9-4.2 4.4=100
H ALA 63 - HB2 PHE 50 far 0 93 0 - 9.3-9.8
Violated in 0 structures by 0.00 A.
Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A):
1 out of 1 assignment used, quality = 0.86:
H CYS 49 + HB3 PHE 50 OK 86 87 100 99 4.2-5.1 141/775=85, 2026/1.8=80
Violated in 0 structures by 0.00 A.
Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A):
1 out of 1 assignment used, quality = 0.95:
H CYS 49 + HB2 PHE 50 OK 95 96 100 100 4.2-4.9 141/772=93, 2025/1.8=81
Violated in 0 structures by 0.00 A.
Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A):
1 out of 4 assignments used, quality = 1.00:
* H PHE 50 + HA PHE 50 OK 100 100 100 100 2.8-2.9 3.0=100
HE22 GLN 64 - HA PHE 50 far 0 63 0 - 8.1-10.7
QD PHE 92 - HA PHE 350 far 0 85 0 - 8.2-8.7
HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.1-9.6
Violated in 0 structures by 0.00 A.
Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A):
2 out of 3 assignments used, quality = 1.00:
* QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-3.1 3.7=100
HD2 HIS 51 + HA PHE 50 OK 75 89 98 87 3.4-4.2 69=58, 320/796=42...(4)
QE PHE 92 - HA PHE 350 far 0 60 0 - 10.0-10.4
Violated in 0 structures by 0.00 A.
Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A):
1 out of 1 assignment used, quality = 1.00:
* H HIS 51 + HA PHE 50 OK 100 100 100 100 2.2-2.2 796=100, 75/81=41...(9)
Violated in 0 structures by 0.00 A.
Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 99 + HA GLU 99 OK 100 100 100 100 2.9-2.9 2.9=100
Violated in 0 structures by 0.00 A.
Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A):
1 out of 4 assignments used, quality = 1.00:
* H ILE 100 + HA GLU 99 OK 100 100 100 100 3.5-3.6 3.6=100
H ARG 103 - HA GLU 99 far 0 98 0 - 4.7-4.9
QE PHE 47 - HA PHE 50 far 0 85 0 - 7.2-8.1
H GLU 67 - HA PHE 50 far 0 61 0 - 9.1-10.6
Violated in 0 structures by 0.00 A.
Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.32 A increased from 4.48 A):
1 out of 2 assignments used, quality = 0.89:
* H GLN 101 + HA GLU 99 OK 89 90 100 99 4.9-5.1 454/3.6=85, 453/2.9=70...(4)
H GLY 127 - HA GLU 99 far 0 98 0 - 9.1-18.6
Violated in 0 structures by 0.00 A.
Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A):
1 out of 4 assignments used, quality = 0.28:
* H ALA 102 + HA GLU 99 OK 28 79 100 36 4.1-4.4 467/2032=27, 2241/3.5=12
H GLY 106 - HA GLU 99 far 0 52 0 - 9.4-9.7
H LEU 45 - HA PHE 50 far 0 87 0 - 9.7-10.3
H LEU 62 - HA PHE 50 far 0 65 0 - 9.9-10.2
Violated in 4 structures by 0.00 A.
Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 5.50 A increased from 4.55 A):
1 out of 5 assignments used, quality = 0.71:
QD1 ILE 100 + HA GLU 99 OK 71 71 100 100 5.2-5.6 2725/2.5=68, ~3474=67...(12)
QG2 ILE 100 - HA GLU 99 far 0 100 0 - 6.1-6.1
HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.3-7.7
QG1 VAL 88 - HA PHE 350 far 0 85 0 - 8.1-9.3
QD1 LEU 118 - HA GLU 99 far 0 65 0 - 9.4-9.9
Violated in 4 structures by 0.02 A.
Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A):
1 out of 1 assignment used, quality = 0.85:
* QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 4.0-4.8 281/81=87, 2370/3.0=84...(8)
Violated in 0 structures by 0.00 A.
Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A):
0 out of 1 assignment used, quality = 0.00:
QD1 LEU 62 - HA PHE 50 far 0 65 0 - 9.4-11.2
Violated in 20 structures by 4.84 A.
Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A):
1 out of 1 assignment used, quality = 1.00:
* HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 5.50 A increased from 4.65 A):
1 out of 1 assignment used, quality = 0.97:
HA PHE 50 + HB3 HIS 51 OK 97 97 100 100 5.3-5.5 796/3.9=88, 2041/1.8=82...(4)
Violated in 0 structures by 0.00 A.
Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A):
1 out of 1 assignment used, quality = 1.00:
* HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-2.3 3.0=100
Violated in 0 structures by 0.00 A.
Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 8.6-9.5
Violated in 0 structures by 0.00 A.
Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 5.49 A increased from 4.62 A):
1 out of 1 assignment used, quality = 0.97:
HA PHE 50 + HB2 HIS 51 OK 97 97 100 100 4.7-5.3 796/782=90, 2038/1.8=82
Violated in 0 structures by 0.00 A.
Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A):
0 out of 1 assignment used, quality = 0.00:
QG GLU 54 - HB3 HIS 51 far 0 93 0 - 7.9-8.7
Violated in 20 structures by 4.01 A.
Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A):
0 out of 1 assignment used, quality = 0.00:
QG GLU 53 - HB3 HIS 51 far 0 100 0 - 6.0-6.6
Violated in 20 structures by 2.01 A.
Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A):
0 out of 2 assignments used, quality = 0.00:
HB3 PRO 97 - HB3 HIS 351 far 0 98 0 - 8.2-8.9
QB GLU 54 - HB3 HIS 51 far 0 99 0 - 9.5-10.3
Violated in 20 structures by 3.46 A.
Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A):
0 out of 2 assignments used, quality = 0.00:
HG LEU 96 - HB3 HIS 351 far 0 81 0 - 8.6-9.9
HG2 GLN 91 - HB3 HIS 351 far 0 92 0 - 8.9-9.9
Violated in 20 structures by 2.74 A.
Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A):
1 out of 3 assignments used, quality = 0.97:
QB ALA 95 + HB3 HIS 351 OK 97 97 100 100 3.9-4.4 8174=95, 1718/3.0=83...(5)
QG ARG 48 - HB3 HIS 51 far 0 100 0 - 9.2-11.2
QG ARG 46 - HB3 HIS 51 far 0 71 0 - 9.6-10.9
Violated in 0 structures by 0.00 A.
Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A):
0 out of 2 assignments used, quality = 0.00:
QG GLU 54 - HB2 HIS 51 far 0 93 0 - 7.3-7.9
HB2 GLN 64 - HB2 HIS 51 far 0 100 0 - 8.8-9.9
Violated in 20 structures by 2.93 A.
Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 5.41 A increased from 4.56 A):
1 out of 1 assignment used, quality = 0.80:
QG GLU 53 + HB2 HIS 51 OK 80 83 100 97 5.1-5.2 2086=83, 2.5/2050=81
Violated in 0 structures by 0.00 A.
Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A):
0 out of 3 assignments used, quality = 0.00:
HB3 PRO 97 - HB2 HIS 351 far 0 98 0 - 8.3-9.4
QB GLU 54 - HB2 HIS 51 far 0 99 0 - 8.8-9.4
HG LEU 68 - HB2 HIS 51 far 0 93 0 - 10.0-11.9
Violated in 20 structures by 3.00 A.
Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.05 A):
1 out of 2 assignments used, quality = 0.63:
HB3 GLU 53 + HB2 HIS 51 OK 63 95 100 67 4.6-4.8 2.5/2086=67
QB ARG 48 - HB2 HIS 51 far 0 100 0 - 9.8-10.8
Violated in 0 structures by 0.00 A.
Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A):
1 out of 1 assignment used, quality = 0.99:
QB ALA 95 + HB2 HIS 351 OK 99 99 100 100 4.3-4.7 8174/1.8=93, 1718/3.0=90...(4)
Violated in 0 structures by 0.00 A.
Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A):
1 out of 3 assignments used, quality = 1.00:
* HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.3-4.0 4.0=100
QD PHE 50 - HB3 HIS 51 far 0 95 0 - 5.4-5.7
QE PHE 92 - HB3 HIS 351 far 0 96 0 - 9.8-10.1
Violated in 0 structures by 0.00 A.
Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A):
1 out of 1 assignment used, quality = 1.00:
H TYR 52 + HB3 HIS 51 OK 100 100 100 100 3.2-3.6 790/1.8=88, 151/3.0=82...(5)
Violated in 0 structures by 0.00 A.
Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A):
1 out of 1 assignment used, quality = 0.99:
* H HIS 51 + HB3 HIS 51 OK 99 99 100 100 3.6-3.8 3.9=100
Violated in 0 structures by 0.00 A.
Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A):
1 out of 3 assignments used, quality = 1.00:
* HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.9-2.9 4.0=100
QD PHE 50 - HB2 HIS 51 far 0 95 0 - 5.2-5.5
QE PHE 92 - HB2 HIS 351 far 0 96 0 - 9.4-9.7
Violated in 0 structures by 0.00 A.
Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A):
1 out of 2 assignments used, quality = 0.99:
* H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.7-3.3 3.9=99, 784/1.8=77...(5)
H THR 56 - HB2 HIS 51 far 0 90 0 - 9.3-9.6
Violated in 0 structures by 0.00 A.
Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A):
1 out of 1 assignment used, quality = 0.99:
* H TYR 52 + HB2 HIS 51 OK 99 99 100 100 3.3-3.7 790=95, 151/3.0=80...(4)
Violated in 0 structures by 0.00 A.
Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A):
1 out of 2 assignments used, quality = 1.00:
QB ALA 95 + QB TYR 352 OK 100 100 100 100 1.8-2.0 1713=100, 8175/2.3=84...(9)
QG ARG 48 - QB TYR 52 far 0 100 0 - 9.6-11.3
Violated in 0 structures by 0.00 A.
Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A):
1 out of 1 assignment used, quality = 1.00:
QD2 LEU 96 + QB TYR 352 OK 100 100 100 100 1.9-3.0 1749=100, 8183/2.3=89...(14)
Violated in 0 structures by 0.00 A.
Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.83 A):
1 out of 7 assignments used, quality = 0.99:
HD2 PRO 97 + QB TYR 352 OK 99 99 100 100 3.8-4.3 40/2.3=97, ~241=69...(11)
HA GLU 54 - QB TYR 52 far 0 85 0 - 5.8-6.0
QA GLY 128 - QB TYR 352 far 0 68 0 - 6.2-21.0
HA3 GLY 94 - QB TYR 352 far 0 73 0 - 6.6-6.8
HD3 PRO 98 - QB TYR 352 far 0 76 0 - 7.1-7.4
HD3 PRO 58 - QB TYR 52 far 0 100 0 - 8.1-8.3
HA ARG 48 - QB TYR 52 far 0 78 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A):
2 out of 5 assignments used, quality = 0.72:
QB ALA 63 + HA GLN 64 OK 58 62 100 94 3.7-3.8 1697/2.9=59, 4.8=36...(9)
* QB ALA 117 + HA GLU 114 OK 33 59 100 56 3.0-3.4 1296/577=46...(3)
HB3 LEU 68 - HA GLN 64 far 0 50 0 - 5.1-7.7
HB2 LEU 96 - HA TYR 352 far 0 99 0 - 7.0-7.6
QB ALA 63 - HA TYR 52 far 0 95 0 - 9.0-9.4
Violated in 0 structures by 0.00 A.
Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A):
1 out of 1 assignment used, quality = 0.98:
* QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.2-2.3 2.3=100
Violated in 0 structures by 0.00 A.
Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.66 A):
1 out of 1 assignment used, quality = 1.00:
* QE TYR 52 + QB TYR 52 OK 100 100 100 100 4.0-4.0 4.0=100
Violated in 0 structures by 0.00 A.
Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A):
1 out of 1 assignment used, quality = 0.97:
* QE PHE 50 + QB TYR 52 OK 97 97 100 100 4.0-4.4 60/2.3=96, 72/2.5=92...(8)
Violated in 0 structures by 0.00 A.
Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A):
1 out of 1 assignment used, quality = 1.00:
* H TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 3.4=100
Violated in 0 structures by 0.00 A.
Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A):
2 out of 2 assignments used, quality = 1.00:
* H GLU 53 + QB TYR 52 OK 100 100 100 100 3.6-3.8 4.0=100
H GLU 54 + QB TYR 52 OK 48 93 100 52 4.6-5.0 ~2184=38, 59/4.0=17, 712/3382=6
Violated in 0 structures by 0.00 A.
Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 4.76 A):
1 out of 1 assignment used, quality = 1.00:
* QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.2-4.4 2.2/41=100, 234/8166=61...(8)
Violated in 0 structures by 0.00 A.
Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A):
1 out of 1 assignment used, quality = 0.92:
* QD TYR 52 + HA TYR 52 OK 92 92 100 100 1.8-2.1 3.7=100
Violated in 0 structures by 0.00 A.
Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.66 A):
2 out of 6 assignments used, quality = 0.99:
QD PHE 50 + HA TYR 52 OK 96 97 100 100 3.7-4.1 2.2/2071=85, 278/8166=71...(6)
QE PHE 92 + HA TYR 352 OK 67 93 100 72 4.9-5.2 160/8166=45, 109/5.7=39
QD PHE 50 - HA GLN 64 far 0 64 0 - 5.7-6.0
HD2 HIS 51 - HA TYR 52 far 0 100 0 - 6.1-6.7
QE PHE 92 - HA GLU 114 far 0 59 0 - 6.1-7.0
HD2 HIS 51 - HA GLN 64 far 0 70 0 - 10.0-11.2
Violated in 0 structures by 0.00 A.
Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A):
1 out of 2 assignments used, quality = 0.99:
* QE PHE 50 + HA TYR 52 OK 99 100 100 100 2.6-3.0 72=78, 60/41=68...(8)
QE PHE 50 - HA GLN 64 far 10 69 15 - 4.2-5.3
Violated in 0 structures by 0.00 A.
Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.89 A):
1 out of 2 assignments used, quality = 1.00:
* H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.8 2.9=100
H GLN 71 - HA GLN 64 far 0 68 0 - 7.9-8.6
Violated in 0 structures by 0.00 A.
Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A):
1 out of 2 assignments used, quality = 0.98:
H GLU 53 + HA TYR 52 OK 98 100 100 99 2.1-2.2 799=94, 61/41=46...(5)
H GLU 54 - HA TYR 52 far 0 93 0 - 5.2-5.6
Violated in 0 structures by 0.00 A.
Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.15 A):
2 out of 3 assignments used, quality = 0.97:
* QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.8-3.9 1624=98, 1294/2.9=79...(9)
QG2 THR 56 + HA GLU 53 OK 40 65 83 75 4.7-4.8 1766/96=24, 1767/3.0=20...(8)
QB ALA 116 - HA GLU 353 far 0 98 0 - 9.9-10.3
Violated in 0 structures by 0.00 A.
Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.4-2.4 2.5=100
HG2 ARG 123 - QG GLU 353 far 0 63 0 - 8.5-10.0
HB ILE 100 - QG GLU 353 far 0 81 0 - 10.0-10.5
Violated in 0 structures by 0.00 A.
Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.85 A increased from 3.62 A):
1 out of 1 assignment used, quality = 0.99:
* QB ALA 55 + QG GLU 53 OK 99 99 100 100 3.7-3.9 1710=90, 1709/2.5=70...(10)
Violated in 3 structures by 0.00 A.
Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A):
1 out of 2 assignments used, quality = 0.98:
* QG2 THR 56 + QG GLU 53 OK 98 99 100 100 1.8-2.0 2582/2.5=59, 1766=56...(15)
HB3 LEU 62 - QG GLU 53 far 0 76 0 - 9.4-9.9
Violated in 0 structures by 0.00 A.
Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A):
0 out of 3 assignments used, quality = 0.00:
QG2 ILE 100 - QG GLU 353 far 0 87 0 - 8.3-8.8
QG1 VAL 88 - QG GLU 353 far 0 97 0 - 8.7-9.3
HB3 LEU 96 - QG GLU 353 far 0 100 0 - 8.8-9.8
Violated in 20 structures by 2.38 A.
Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A):
1 out of 6 assignments used, quality = 1.00:
* QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.4-2.4 2.5=100
HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 5.2-7.2
HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 7.5-7.9
QB GLN 71 - HG2 ARG 78 far 0 66 0 - 8.5-10.2
HG3 MET 83 - HG2 ARG 378 far 0 76 0 - 9.2-11.4
HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 9.5-10.2
Violated in 0 structures by 0.00 A.
Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.42 A increased from 4.16 A):
1 out of 2 assignments used, quality = 0.93:
* QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 4.1-4.2 2582/1.8=84, 2078/2.5=77...(9)
Violated in 0 structures by 0.00 A.
Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A):
1 out of 4 assignments used, quality = 0.92:
* QG2 THR 56 + HB2 GLU 53 OK 92 93 100 99 3.0-3.2 2081/1.8=72, 2078/2.5=72...(10)
HB3 LEU 62 - QB ARG 70 far 0 72 0 - 8.9-9.7
HG3 GLN 91 - QB ARG 370 far 0 70 0 - 9.4-10.3
Violated in 0 structures by 0.00 A.
Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.44 A):
1 out of 5 assignments used, quality = 0.72:
* HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.5-2.5 2.5=100
QB ALA 63 - QB ARG 70 far 0 86 0 - 7.7-8.2
HB3 ARG 78 - QB ARG 70 far 0 72 0 - 8.8-9.4
QB ALA 63 - HB2 GLU 53 far 0 100 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 2084 from c13no.peaks (4.10, 2.15, 36.37 ppm; 4.22 A):
1 out of 4 assignments used, quality = 0.95:
HA TYR 52 + QG GLU 53 OK 95 100 100 95 3.3-3.5 2073/2093=71, 41/2088=55...(6)
HD2 PRO 58 - QG GLU 53 far 0 98 0 - 6.7-6.9
HA GLN 64 - QG GLU 53 far 0 83 0 - 8.4-9.0
HA ALA 63 - QG GLU 53 far 0 100 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.19 A):
1 out of 4 assignments used, quality = 1.00:
HA GLU 54 + QG GLU 53 OK 100 100 100 100 4.8-4.9 4.6/2077=67, 2186/814=59...(13)
HD3 PRO 58 - QG GLU 53 far 0 97 0 - 7.1-7.3
QA GLY 128 - QG GLU 353 far 0 96 0 - 7.9-21.7
HD2 PRO 97 - QG GLU 353 far 0 99 0 - 8.6-9.0
Violated in 0 structures by 0.00 A.
Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.34 A increased from 5.03 A):
1 out of 1 assignment used, quality = 0.96:
HB2 HIS 51 + QG GLU 53 OK 96 100 100 96 5.1-5.2 2048=79, 2050/2.5=79
Violated in 0 structures by 0.00 A.
Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A):
1 out of 1 assignment used, quality = 0.99:
QE TYR 52 + QG GLU 53 OK 99 99 100 100 4.5-4.8 2.2/2088=88, 236/2078=64...(7)
Violated in 0 structures by 0.00 A.
Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A):
1 out of 1 assignment used, quality = 0.98:
QD TYR 52 + QG GLU 53 OK 98 99 100 100 3.6-3.9 61/2093=74, 41/2084=70...(7)
Violated in 0 structures by 0.00 A.
Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A):
0 out of 3 assignments used, quality = 0.00:
HD2 HIS 51 - QG GLU 53 far 0 100 0 - 5.1-5.9
QD PHE 50 - QG GLU 53 far 0 93 0 - 5.1-5.5
QE PHE 92 - QG GLU 353 far 0 97 0 - 6.3-6.6
Violated in 20 structures by 0.42 A.
Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.28 A):
1 out of 2 assignments used, quality = 0.71:
* QE PHE 50 + QG GLU 53 OK 71 76 100 94 3.5-4.0 797/2093=52, 72/2084=44...(6)
QD PHE 47 - QG GLU 53 far 0 73 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A):
1 out of 3 assignments used, quality = 0.94:
* H THR 56 + QG GLU 53 OK 94 95 100 100 3.1-3.2 814=91, 815/2.5=59...(9)
H HIS 51 - QG GLU 53 far 0 100 0 - 5.0-5.5
H ALA 63 - QG GLU 53 far 0 100 0 - 7.5-7.9
Violated in 0 structures by 0.00 A.
Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A):
0 out of 2 assignments used, quality = 0.00:
H GLN 64 - QG GLU 53 far 0 68 0 - 6.9-7.4
HE1 HIS 51 - QG GLU 53 far 0 100 0 - 8.8-9.5
Violated in 20 structures by 2.02 A.
Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A):
1 out of 2 assignments used, quality = 0.99:
* H GLU 53 + QG GLU 53 OK 99 100 100 99 1.9-2.2 801=62, 2095/2.5=55...(11)
H GLU 54 - QG GLU 53 far 0 97 0 - 4.4-4.5
Violated in 0 structures by 0.00 A.
Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 5.17 A increased from 4.87 A):
1 out of 2 assignments used, quality = 0.85:
* H THR 56 + HB3 GLU 53 OK 85 85 100 100 4.9-5.0 2091/2.5=89, 816=85...(6)
H HIS 51 - HB3 GLU 53 far 7 97 8 - 5.7-6.3
Violated in 0 structures by 0.00 A.
Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A):
1 out of 2 assignments used, quality = 0.98:
* H GLU 53 + HB3 GLU 53 OK 98 99 100 98 3.2-3.5 803=80, 2093/2.5=65...(6)
H GLU 54 - HB3 GLU 53 far 0 89 0 - 4.3-4.5
Violated in 0 structures by 0.00 A.
Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A):
1 out of 3 assignments used, quality = 0.99:
* H THR 56 + HB2 GLU 53 OK 99 99 100 100 3.3-3.4 815=94, 2091/2.5=83...(8)
H HIS 51 - HB2 GLU 53 far 0 100 0 - 7.3-7.9
H ALA 63 - QB ARG 70 far 0 86 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.74 A increased from 3.52 A):
2 out of 3 assignments used, quality = 1.00:
* H GLU 53 + HB2 GLU 53 OK 99 99 100 99 3.7-3.8 802=80, 2095/1.8=77...(6)
H GLU 54 + HB2 GLU 53 OK 83 89 100 93 3.7-4.0 718/3.0=55, 4.6=55...(8)
H ARG 44 - QB ARG 70 far 0 46 0 - 8.5-9.1
Violated in 0 structures by 0.00 A.
Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A):
2 out of 2 assignments used, quality = 0.70:
* H GLN 71 + QB ARG 70 OK 52 53 100 98 2.2-2.4 4.0=86, 222/3.4=39...(9)
H ARG 74 + QB ARG 70 OK 37 74 53 95 4.2-4.5 997/2.5=57, 2610/2.5=57...(6)
Violated in 0 structures by 0.00 A.
Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A):
2 out of 2 assignments used, quality = 1.00:
* H GLU 53 + HA GLU 53 OK 99 99 100 100 2.9-2.9 2.9=100
H GLU 54 + HA GLU 53 OK 84 89 100 94 2.2-2.2 718=87, 2097/3.0=21...(7)
Violated in 0 structures by 0.00 A.
Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.58 A):
0 out of 1 assignment used, quality = 0.00:
! HB3 GLU 53 - HB THR 56 far 0 97 0 - 6.4-6.7
Violated in 20 structures by 1.96 A.
Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.56 A increased from 4.06 A):
2 out of 3 assignments used, quality = 0.99:
HB3 GLU 60 + HB THR 56 OK 98 98 100 100 4.1-4.5 2233/2.1=86, 3.0/2105=68...(13)
* HB2 GLU 53 + HB THR 56 OK 64 78 83 100 5.0-5.2 2582/2.1=73, ~2081=56...(11)
QB GLU 54 - HB THR 56 far 0 78 0 - 7.4-7.5
Violated in 0 structures by 0.00 A.
Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.26 A increased from 4.01 A):
2 out of 3 assignments used, quality = 1.00:
* QG GLU 53 + HB THR 56 OK 99 100 100 100 4.1-4.3 2078/2.1=79...(12)
HB2 GLU 60 + HB THR 56 OK 78 78 100 100 4.0-4.2 2236/2.1=63, 3.0/2105=60...(14)
HB3 GLN 64 - HB THR 56 far 0 99 0 - 9.2-10.1
Violated in 0 structures by 0.00 A.
Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 5.01 A increased from 4.22 A):
1 out of 1 assignment used, quality = 1.00:
HG2 GLU 60 + HB THR 56 OK 100 100 100 100 4.7-4.9 2231/2.1=95, ~1765=75...(13)
Violated in 0 structures by 0.00 A.
Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.35 A):
1 out of 1 assignment used, quality = 0.94:
* HG3 GLU 60 + HB THR 56 OK 94 95 100 100 2.9-3.7 1765/2.1=83, ~2231=58...(13)
Violated in 0 structures by 0.00 A.
Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A):
1 out of 1 assignment used, quality = 1.00:
QB ALA 55 + HA THR 56 OK 100 100 100 100 4.0-4.1 1707/3.0=76, 8150/3.0=67...(11)
Violated in 0 structures by 0.00 A.
Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.84 A increased from 4.56 A):
2 out of 2 assignments used, quality = 0.99:
* QG GLU 53 + HA THR 56 OK 95 100 95 100 5.3-5.4 2091/3.0=78, 2078/3.2=78...(17)
HB2 GLU 60 + HA THR 56 OK 78 78 100 100 4.5-4.6 1.8/2109=75, 2236/3.2=62...(13)
Violated in 0 structures by 0.00 A.
Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.34 A increased from 5.02 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLU 60 + HA THR 56 OK 100 100 100 100 4.6-5.2 2229/3.2=89, 3.0/2109=74...(15)
Violated in 0 structures by 0.00 A.
Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A):
1 out of 4 assignments used, quality = 0.95:
* HB3 GLU 60 + HA THR 56 OK 95 95 100 100 4.6-5.0 2233/3.2=79, 3.0/2108=62...(14)
HB2 GLU 53 - HA THR 56 far 0 87 0 - 6.0-6.1
QB GLU 54 - HA THR 56 far 0 68 0 - 6.4-6.5
QB ARG 123 - HA THR 356 far 0 87 0 - 8.6-9.5
Violated in 1 structures by 0.00 A.
Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A):
0 out of 1 assignment used, quality = 0.00:
HG2 ARG 123 - HA THR 356 far 0 89 0 - 8.8-10.5
Violated in 20 structures by 4.77 A.
Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 5.50 A increased from 4.84 A):
1 out of 3 assignments used, quality = 0.97:
HA GLU 54 + HA THR 56 OK 97 97 100 100 5.9-5.9 821/3.6=83, 813/3.0=80...(6)
HD3 PRO 58 - HA THR 56 far 0 68 0 - 6.8-6.9
QA GLY 128 - HA THR 356 far 0 100 0 - 7.4-22.4
Violated in 20 structures by 0.40 A.
Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A):
0 out of 2 assignments used, quality = 0.00:
QB ALA 61 - QB ALA 55 far 0 100 0 - 6.5-6.8
HB2 ARG 124 - QB ALA 355 far 0 100 0 - 8.0-13.5
Violated in 20 structures by 2.90 A.
Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.92 A increased from 4.63 A):
1 out of 4 assignments used, quality = 1.00:
HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-4.9 4.6=100
QA GLY 128 - QB ALA 355 far 5 99 5 - 5.1-18.9
HD3 PRO 58 - QB ALA 55 far 0 90 0 - 8.2-8.3
HD2 PRO 97 - QB ALA 355 far 0 95 0 - 9.9-10.3
Violated in 0 structures by 0.00 A.
Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 5.09 A increased from 4.28 A):
1 out of 1 assignment used, quality = 0.85:
QG2 THR 56 + HA ALA 55 OK 85 85 100 100 4.9-5.0 812/3.0=78, 818/3.6=76...(6)
Violated in 0 structures by 0.00 A.
Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A):
1 out of 2 assignments used, quality = 0.97:
QB GLU 54 + HA ALA 55 OK 97 100 100 97 3.9-4.0 808/3.0=79, 2.5/2117=60...(5)
HB3 GLU 60 - HA ALA 55 far 0 97 0 - 8.2-9.2
Violated in 0 structures by 0.00 A.
Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A):
0 out of 3 assignments used, quality = 0.00:
HB2 ARG 124 - HA ALA 355 far 0 71 0 - 7.3-14.4
QB ALA 61 - HA ALA 55 far 0 60 0 - 8.4-8.8
HB3 GLU 125 - HA ALA 355 far 0 95 0 - 10.0-15.4
Violated in 20 structures by 2.84 A.
Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 5.04 A increased from 4.74 A):
1 out of 3 assignments used, quality = 1.00:
HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.9-4.9 2.5/2115=81, 813/3.6=63...(9)
QA GLY 128 - HA ALA 355 far 5 99 5 - 4.2-20.6
HD3 PRO 58 - HA ALA 55 far 0 90 0 - 8.7-8.8
Violated in 0 structures by 0.00 A.
Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.35 A increased from 4.09 A):
1 out of 2 assignments used, quality = 0.63:
H GLY 57 + HB THR 56 OK 63 63 100 100 4.1-4.2 3.6/110=83, 4.7=81...(9)
HE21 GLN 64 - HB THR 56 far 0 99 0 - 5.8-6.1
Violated in 0 structures by 0.00 A.
Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A):
1 out of 2 assignments used, quality = 0.87:
* H THR 56 + HB THR 56 OK 87 87 100 100 3.0-3.1 4.0=87, 3.0/110=80...(7)
H ALA 63 - HB THR 56 far 0 99 0 - 9.2-9.4
Violated in 0 structures by 0.00 A.
Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.83 A):
0 out of 2 assignments used, quality = 0.00:
! H GLU 53 - HB THR 56 far 0 83 0 - 6.7-7.1
H GLN 59 - HB THR 56 far 0 78 0 - 8.4-8.5
Violated in 20 structures by 1.81 A.
Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A):
1 out of 3 assignments used, quality = 0.81:
* H GLY 57 + HA THR 56 OK 81 81 100 100 3.4-3.5 3.6=100
HE21 GLN 64 - HA THR 56 far 0 92 0 - 7.6-7.9
HE21 GLN 59 - HA THR 56 far 0 85 0 - 9.5-10.2
Violated in 0 structures by 0.00 A.
Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A):
1 out of 1 assignment used, quality = 1.00:
* H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A):
1 out of 1 assignment used, quality = 0.78:
* H GLY 57 + HA ALA 55 OK 78 81 100 97 4.6-4.7 8151/2.1=80, 4.3/2114=49...(5)
Violated in 0 structures by 0.00 A.
Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A):
1 out of 1 assignment used, quality = 1.00:
* H THR 56 + HA ALA 55 OK 100 100 100 100 3.5-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A):
1 out of 1 assignment used, quality = 0.99:
* H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.8 3.0=100
Violated in 0 structures by 0.00 A.
Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A):
1 out of 3 assignments used, quality = 1.00:
* H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.4-2.4 2.9=100
HE21 GLN 59 - HA3 GLY 57 far 0 100 0 - 6.0-6.7
H LEU 122 - HA3 GLY 357 far 0 60 0 - 8.2-9.1
Violated in 0 structures by 0.00 A.
Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A):
1 out of 4 assignments used, quality = 0.99:
* H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.9-3.0 2.9=100
HE21 GLN 59 - HA2 GLY 57 far 0 100 0 - 5.3-5.9
HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 8.0-8.8
H LEU 122 - HA2 GLY 357 far 0 78 0 - 8.8-9.9
Violated in 0 structures by 0.00 A.
Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A):
1 out of 3 assignments used, quality = 0.56:
* H GLN 59 + HA2 GLY 57 OK 56 60 100 93 3.7-3.9 831=53, 170/1.8=52...(4)
H GLU 53 - HA2 GLY 57 far 0 95 0 - 6.5-6.9
H GLU 54 - HA2 GLY 57 far 0 73 0 - 6.9-7.0
Violated in 0 structures by 0.00 A.
Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.97 A increased from 4.68 A):
2 out of 3 assignments used, quality = 0.83:
H GLU 54 + HA3 GLY 57 OK 60 73 100 82 5.4-5.5 ~821=46, ~2185=39...(4)
* H GLN 59 + HA3 GLY 57 OK 58 60 100 97 4.6-4.8 2129/1.8=76, 170=55...(4)
H GLU 53 - HA3 GLY 57 far 2 95 3 - 5.5-5.9
Violated in 0 structures by 0.00 A.
Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A):
1 out of 2 assignments used, quality = 0.99:
QG2 VAL 119 + HB2 PRO 358 OK 99 99 100 100 2.7-3.9 2140/1.8=77, 1760/3.0=60...(15)
HG LEU 65 - HB2 PRO 58 far 0 100 0 - 7.8-10.0
Violated in 1 structures by 0.01 A.
Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A):
1 out of 1 assignment used, quality = 1.00:
QB ALA 116 + HB2 PRO 358 OK 100 100 100 100 1.6-1.9 2138/1.8=87, 1621/2.3=83...(13)
Violated in 0 structures by 0.00 A.
Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A):
1 out of 2 assignments used, quality = 1.00:
QG1 VAL 119 + HB2 PRO 358 OK 100 100 100 100 2.9-4.5 2.1/2131=86, 2139/1.8=80...(17)
QG2 VAL 88 - HB2 PRO 358 far 0 85 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A):
1 out of 7 assignments used, quality = 1.00:
* HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 4.0-4.0 3.0=100
HA GLU 113 - HB2 PRO 358 far 13 87 15 - 5.0-5.5
HA GLU 54 - HB2 PRO 58 far 0 92 0 - 7.4-7.6
HD2 PRO 97 - HB2 PRO 358 far 0 100 0 - 8.7-9.0
QA GLY 128 - HB2 PRO 358 far 0 78 0 - 9.1-21.4
HD3 PRO 112 - HB2 PRO 358 far 0 97 0 - 9.5-10.0
HA VAL 104 - HB2 PRO 358 far 0 85 0 - 9.8-10.2
Violated in 0 structures by 0.00 A.
Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A):
1 out of 4 assignments used, quality = 0.97:
* HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.9-3.9 3.0=100
HA TYR 52 - HB2 PRO 58 far 0 100 0 - 7.3-7.7
HA GLU 114 - HB2 PRO 358 far 0 93 0 - 7.8-8.0
HA ALA 63 - HB2 PRO 58 far 0 100 0 - 9.5-9.8
Violated in 0 structures by 0.00 A.
Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A):
1 out of 3 assignments used, quality = 1.00:
HA ALA 116 + HB2 PRO 358 OK 100 100 100 100 1.8-2.0 8252/1.8=88, 3890/2.3=84...(16)
HA ALA 115 - HB2 PRO 358 far 0 96 0 - 6.5-6.6
HA LEU 89 - HB2 PRO 358 far 0 97 0 - 8.2-8.4
Violated in 0 structures by 0.00 A.
Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A):
0 out of 1 assignment used, quality = 0.00:
HD2 PRO 112 - HB2 PRO 358 far 0 65 0 - 9.4-9.8
Violated in 20 structures by 5.33 A.
Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A):
1 out of 2 assignments used, quality = 0.99:
QB ALA 116 + HB3 PRO 358 OK 99 99 100 100 3.1-3.4 1621/2.3=68, 2.1/8252=65...(14)
QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.5-6.7
Violated in 0 structures by 0.00 A.
Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.39 A):
1 out of 1 assignment used, quality = 0.98:
QG1 VAL 119 + HB3 PRO 358 OK 98 98 100 100 1.8-3.8 2.1/2140=81, 2133/1.8=67...(17)
Violated in 0 structures by 0.00 A.
Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A):
1 out of 2 assignments used, quality = 0.99:
QG2 VAL 119 + HB3 PRO 358 OK 99 99 100 100 1.7-2.5 2131/1.8=74, 2.1/2139=64...(16)
HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.2-10.6
Violated in 0 structures by 0.00 A.
Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A):
1 out of 6 assignments used, quality = 1.00:
* HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100
HA GLU 54 - HB3 PRO 58 far 0 92 0 - 6.1-6.3
HA GLU 113 - HB3 PRO 358 far 0 87 0 - 6.7-7.2
HD2 PRO 97 - HB3 PRO 358 far 0 100 0 - 7.1-7.3
QA GLY 128 - HB3 PRO 358 far 0 78 0 - 9.1-20.1
HA VAL 104 - HB3 PRO 358 far 0 85 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A):
1 out of 3 assignments used, quality = 1.00:
* HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.0 3.0=100
HA TYR 52 - HB3 PRO 58 far 0 100 0 - 6.3-6.7
HA GLU 114 - HB3 PRO 358 far 0 98 0 - 8.9-9.1
Violated in 0 structures by 0.00 A.
Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A):
1 out of 4 assignments used, quality = 0.99:
* HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.0 3.0=100
QB GLN 59 - HD2 PRO 58 far 0 63 0 - 5.6-6.0
HB2 GLU 125 - HD2 PRO 358 far 0 76 0 - 7.9-12.7
HG3 PRO 97 - HD2 PRO 358 far 0 87 0 - 8.5-9.0
Violated in 0 structures by 0.00 A.
Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100
HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 8.9-9.2
Violated in 0 structures by 0.00 A.
Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.56 A):
1 out of 1 assignment used, quality = 0.99:
QG2 VAL 119 + HD2 PRO 358 OK 99 99 100 100 2.2-2.8 1760=98, 1758/1.8=87...(10)
Violated in 0 structures by 0.00 A.
Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A):
1 out of 5 assignments used, quality = 1.00:
* HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100
HA GLU 54 - HD2 PRO 58 far 0 92 0 - 4.2-4.4
HD2 PRO 97 - HD2 PRO 358 far 0 100 0 - 7.7-8.0
QA GLY 128 - HD2 PRO 358 far 0 78 0 - 8.6-19.0
HA GLU 113 - HD2 PRO 358 far 0 87 0 - 8.6-9.2
Violated in 0 structures by 0.00 A.
Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A):
1 out of 5 assignments used, quality = 0.89:
* HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 98 3.2-3.3 3.7=97, 831/832=38
HA ALA 117 - HD2 PRO 358 far 0 89 0 - 6.4-6.6
HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.4-7.4
HA GLU 53 - HD2 PRO 58 far 0 98 0 - 7.9-8.1
HA GLU 60 - HD2 PRO 58 far 0 100 0 - 8.3-8.4
Violated in 0 structures by 0.00 A.
Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.82 A):
1 out of 1 assignment used, quality = 0.99:
* HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.4-2.5 3.7=100
Violated in 0 structures by 0.00 A.
Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A):
1 out of 2 assignments used, quality = 1.00:
* HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100
HA GLU 125 - HD2 PRO 358 far 0 87 0 - 9.5-13.4
Violated in 0 structures by 0.00 A.
Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A):
1 out of 2 assignments used, quality = 1.00:
* HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100
HA TYR 52 - HD3 PRO 58 far 0 100 0 - 8.4-8.7
Violated in 0 structures by 0.00 A.
Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.87 A):
1 out of 1 assignment used, quality = 0.99:
* HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.6-2.7 3.7=100
Violated in 0 structures by 0.00 A.
Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A):
1 out of 2 assignments used, quality = 1.00:
* HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100
HA GLU 125 - HD3 PRO 358 far 0 87 0 - 9.3-14.0
Violated in 0 structures by 0.00 A.
Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.01 A increased from 3.56 A):
2 out of 4 assignments used, quality = 0.99:
* HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.9-3.9 3.0=100
QB GLN 59 + HD3 PRO 58 OK 69 76 93 98 4.2-4.6 3.2/834=56, ~832=36...(10)
HB2 GLU 125 - HD3 PRO 358 far 0 63 0 - 7.6-13.8
HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 10.0-10.5
Violated in 0 structures by 0.00 A.
Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100
HB VAL 119 - HD3 PRO 358 far 0 99 0 - 4.9-6.6
QG GLU 54 - HD3 PRO 58 far 0 100 0 - 6.3-6.7
Violated in 0 structures by 0.00 A.
Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.28 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 4.0-4.0 3.0=100
HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 8.2-8.5
Violated in 0 structures by 0.00 A.
Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A):
1 out of 1 assignment used, quality = 0.99:
QG2 VAL 119 + HD3 PRO 358 OK 99 99 100 100 3.6-4.1 1758=92, 1760/1.8=78...(10)
Violated in 0 structures by 0.00 A.
Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A):
2 out of 9 assignments used, quality = 1.00:
HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100
* HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-2.3 2.3=100
HA2 GLY 110 - HG2 PRO 40 far 0 99 0 - 4.6-6.9
HA GLU 54 - HG2 PRO 58 far 0 92 0 - 6.4-6.6
HA GLU 113 - HG2 PRO 358 far 0 87 0 - 6.9-7.4
QA GLY 128 - HG2 PRO 358 far 0 78 0 - 7.3-19.3
HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 8.2-8.5
HD3 PRO 112 - HG2 PRO 40 far 0 96 0 - 9.1-10.3
HA VAL 104 - HG2 PRO 358 far 0 85 0 - 9.1-9.7
Violated in 0 structures by 0.00 A.
Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.64 A):
1 out of 3 assignments used, quality = 1.00:
* HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100
HA TYR 52 - HG2 PRO 58 far 0 100 0 - 8.3-8.8
HA GLU 114 - HG2 PRO 358 far 0 98 0 - 8.4-8.7
Violated in 0 structures by 0.00 A.
Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A):
1 out of 1 assignment used, quality = 0.99:
* HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 4.0-4.0 3.8=100
Violated in 0 structures by 0.00 A.
Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A):
1 out of 1 assignment used, quality = 0.96:
* QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 4.0-4.3 48/1.8=96, 232/3.0=90...(11)
Violated in 0 structures by 0.00 A.
Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A):
0 out of 1 assignment used, quality = 0.00:
QD TYR 52 - HD3 PRO 58 far 0 90 0 - 6.3-6.5
Violated in 20 structures by 1.60 A.
Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.43 A increased from 5.11 A):
1 out of 2 assignments used, quality = 0.80:
* HE22 GLN 59 + HD3 PRO 58 OK 80 81 100 99 4.2-5.2 164/834=66, ~846=65...(7)
QD PHE 92 - HD3 PRO 358 far 0 89 0 - 7.2-7.4
Violated in 0 structures by 0.00 A.
Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A):
2 out of 4 assignments used, quality = 1.00:
HE21 GLN 59 + HD3 PRO 58 OK 98 99 100 100 3.3-4.0 1.7/2162=70, 846/1.8=70...(8)
* H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.8-4.8 4.8=100
H LEU 122 - HD3 PRO 358 far 0 85 0 - 7.1-8.1
HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 9.2-10.2
Violated in 0 structures by 0.00 A.
Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A):
1 out of 2 assignments used, quality = 0.89:
* H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.7-2.8 834=89, 832/1.8=84...(12)
H ALA 116 - HD3 PRO 358 far 0 100 0 - 7.4-7.7
Violated in 0 structures by 0.00 A.
Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A):
2 out of 4 assignments used, quality = 1.00:
HE22 GLN 59 + HG3 PRO 58 OK 97 100 100 98 2.3-3.2 ~843=65, 164/2166=54...(6)
HZ PHE 92 + HG3 PRO 358 OK 87 87 100 100 4.2-4.7 170/2.3=84, 168/2.3=84...(10)
QD PHE 92 - HG3 PRO 358 far 0 99 0 - 6.3-6.4
H LEU 96 - HG2 PRO 98 far 0 41 0 - 10.0-10.1
Violated in 0 structures by 0.00 A.
Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.30 A):
1 out of 4 assignments used, quality = 1.00:
* H GLN 59 + HG3 PRO 58 OK 100 100 100 100 1.9-2.0 836/1.8=91, 832/2.3=76...(6)
H ALA 116 - HG3 PRO 358 far 0 97 0 - 5.2-5.4
H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.3-6.5
H GLY 127 - HG2 PRO 98 far 0 67 0 - 7.7-21.3
Violated in 0 structures by 0.00 A.
Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A):
0 out of 2 assignments used, quality = 0.00:
H GLU 53 - HG3 PRO 58 far 0 89 0 - 8.2-8.5
H GLU 54 - HG3 PRO 58 far 0 99 0 - 9.3-9.5
Violated in 20 structures by 3.26 A.
Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A):
1 out of 1 assignment used, quality = 0.97:
* QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 3.9-4.2 232/1.8=97, 46/2.3=97...(9)
Violated in 0 structures by 0.00 A.
Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A):
3 out of 3 assignments used, quality = 1.00:
HZ PHE 92 + HB2 PRO 358 OK 95 95 100 100 2.4-2.9 168=94, 170/1.8=86...(16)
QD PHE 92 + HB2 PRO 358 OK 94 95 100 100 4.3-4.4 2.2/156=73, 3.8/168=61...(12)
HE22 GLN 59 + HB2 PRO 58 OK 87 98 100 88 3.7-4.3 ~843=41, 164/4.3=35...(6)
Violated in 0 structures by 0.00 A.
Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A):
1 out of 1 assignment used, quality = 0.97:
QE PHE 92 + HB2 PRO 358 OK 97 97 100 100 2.5-2.8 156=96, 2.2/168=96...(22)
Violated in 0 structures by 0.00 A.
Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.50 A increased from 5.29 A):
1 out of 1 assignment used, quality = 1.00:
H VAL 119 + HB2 PRO 358 OK 100 100 100 100 5.3-5.7 1312/2133=82...(6)
Violated in 16 structures by 0.11 A.
Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A):
2 out of 2 assignments used, quality = 1.00:
* H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.9-3.0 4.3=100
H ALA 116 + HB2 PRO 358 OK 93 93 100 100 4.1-4.2 3.0/2132=78, 2.9/2136=77...(14)
Violated in 0 structures by 0.00 A.
Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A):
1 out of 1 assignment used, quality = 0.92:
* QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.7-3.1 46/2.3=92, 230/1.8=91...(12)
Violated in 0 structures by 0.00 A.
Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A):
2 out of 4 assignments used, quality = 1.00:
QD PHE 92 + HB3 PRO 358 OK 98 99 100 100 4.2-4.4 2.2/159=70, 3.8/170=55...(16)
HZ PHE 92 + HB3 PRO 358 OK 87 87 100 100 2.0-2.4 170=80, 168/1.8=78...(20)
HE22 GLN 59 - HB3 PRO 58 far 0 100 0 - 4.9-5.6
H LEU 96 - HB3 PRO 358 far 0 71 0 - 7.3-7.8
Violated in 0 structures by 0.00 A.
Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A):
1 out of 1 assignment used, quality = 0.99:
QE PHE 92 + HB3 PRO 358 OK 99 99 100 100 1.9-2.1 156/1.8=95, 159=91...(22)
Violated in 0 structures by 0.00 A.
Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A):
1 out of 3 assignments used, quality = 0.96:
H GLN 59 + HB3 PRO 58 OK 96 96 100 100 3.9-4.0 4.3=98, 836/2.3=81...(10)
H ALA 116 - HB3 PRO 358 far 0 100 0 - 5.1-5.3
H GLN 101 - HB3 PRO 358 far 0 100 0 - 9.1-9.5
Violated in 0 structures by 0.00 A.
Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A):
0 out of 4 assignments used, quality = 0.00:
H ARG 44 - HG2 PRO 40 far 0 100 0 - 6.1-6.3
H GLU 53 - HG2 PRO 58 far 0 79 0 - 7.9-8.3
H GLU 54 - HG2 PRO 58 far 0 96 0 - 8.6-8.8
H ALA 55 - HG2 PRO 58 far 0 64 0 - 9.7-9.8
Violated in 20 structures by 1.33 A.
Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A):
1 out of 2 assignments used, quality = 0.98:
* H GLN 59 + HG2 PRO 58 OK 98 98 100 100 3.5-3.6 2166/1.8=77, 832/2.3=76...(10)
H ALA 116 - HG2 PRO 358 far 0 97 0 - 5.2-5.5
Violated in 0 structures by 0.00 A.
Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A):
1 out of 1 assignment used, quality = 0.96:
* QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 4.1-4.5 232/2.3=97, 48/2.3=97...(9)
Violated in 0 structures by 0.00 A.
Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.43 A):
1 out of 1 assignment used, quality = 0.92:
* QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 2.9-3.3 232/3.0=89, 2160/1.8=87...(10)
Violated in 0 structures by 0.00 A.
Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A):
1 out of 2 assignments used, quality = 0.78:
* H GLN 59 + HD2 PRO 58 OK 78 78 100 100 3.9-3.9 832=78, 2164/1.8=72...(10)
H ALA 116 - HD2 PRO 358 far 0 99 0 - 7.3-7.6
Violated in 0 structures by 0.00 A.
Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A):
2 out of 4 assignments used, quality = 0.94:
HA GLU 53 + HA GLU 54 OK 84 87 100 96 4.4-4.5 721/2.9=83, 3.4/2085=50...(6)
HA ALA 55 + HA GLU 54 OK 61 63 100 98 4.9-4.9 3.6/813=53, 2117=47...(9)
HA THR 56 - HA GLU 54 far 0 100 0 - 5.9-5.9
HA GLU 60 - HA GLU 54 far 0 63 0 - 9.5-9.7
Violated in 0 structures by 0.00 A.
Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.98 A increased from 3.74 A):
1 out of 1 assignment used, quality = 0.99:
* QE TYR 52 + HA GLU 54 OK 99 100 100 99 3.5-3.9 2190/101=57, 49=49...(11)
Violated in 0 structures by 0.00 A.
Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.90 A increased from 4.61 A):
1 out of 1 assignment used, quality = 1.00:
* QD TYR 52 + HA GLU 54 OK 100 100 100 100 4.6-4.8 2.2/2183=92, 2191/101=64...(9)
Violated in 0 structures by 0.00 A.
Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A):
1 out of 3 assignments used, quality = 1.00:
* H GLY 57 + HA GLU 54 OK 100 100 100 100 2.8-2.9 821=100, 826/4.6=57...(12)
HE21 GLN 59 - HA GLU 54 far 0 100 0 - 8.5-9.3
H LEU 122 - HA GLU 354 far 0 63 0 - 8.8-9.8
Violated in 0 structures by 0.00 A.
Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A):
1 out of 1 assignment used, quality = 0.99:
* H THR 56 + HA GLU 54 OK 99 99 100 100 3.8-3.9 813=99, 154/3.6=75...(8)
Violated in 0 structures by 0.00 A.
Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A):
2 out of 3 assignments used, quality = 0.99:
* H GLU 54 + HA GLU 54 OK 98 98 100 100 2.8-2.8 2.9=100
H ALA 55 + HA GLU 54 OK 63 63 100 100 3.4-3.4 3.6=100
H GLU 53 - HA GLU 54 far 0 83 0 - 4.5-4.7
Violated in 0 structures by 0.00 A.
Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A):
1 out of 9 assignments used, quality = 1.00:
* HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.5-2.6 101=100, 2.9/1344=39...(7)
HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 3.8-4.2
HD2 PRO 97 - QG GLU 354 far 0 95 0 - 4.6-5.0
QA GLY 128 - QG GLU 354 far 0 99 0 - 5.7-17.6
HD3 PRO 58 - QG GLU 54 far 0 90 0 - 6.3-6.7
HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 6.8-7.1
HD2 PRO 126 - QG GLU 354 far 0 98 0 - 7.3-14.3
HD3 PRO 98 - QG GLU 354 far 0 100 0 - 8.2-8.7
HD2 PRO 40 - HG3 GLU 114 far 0 92 0 - 8.4-10.8
Violated in 0 structures by 0.00 A.
Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A):
1 out of 8 assignments used, quality = 1.00:
* QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.1-2.1 2.1=100
HB2 GLU 113 - HG3 GLU 114 far 0 98 0 - 4.9-5.3
HB3 PRO 97 - QG GLU 354 far 0 96 0 - 5.0-5.5
HB2 GLU 41 - HG3 GLU 114 far 0 58 0 - 6.4-7.8
QB GLU 99 - QG GLU 354 far 0 76 0 - 6.9-8.1
HG LEU 93 - HG3 GLU 114 far 0 66 0 - 8.3-10.8
HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.4-9.9
HB2 ARG 103 - QG GLU 354 far 0 65 0 - 9.9-11.0
Violated in 0 structures by 0.00 A.
Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A):
1 out of 1 assignment used, quality = 0.98:
* QE TYR 52 + QG GLU 54 OK 98 100 100 98 2.3-3.4 2.2/2191=59, 2183/101=55...(10)
Violated in 0 structures by 0.00 A.
Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.39 A):
1 out of 1 assignment used, quality = 0.90:
* QD TYR 52 + QG GLU 54 OK 90 90 100 99 3.3-3.7 2.2/2190=82, 243=55...(10)
Violated in 0 structures by 0.00 A.
Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A):
2 out of 3 assignments used, quality = 0.98:
* H GLU 54 + QG GLU 54 OK 92 96 100 97 1.7-2.0 1344=82, 2.9/101=66...(6)
H ALA 55 + QG GLU 54 OK 68 71 100 95 3.9-4.0 3.6/101=56, 808/2.1=48...(7)
H GLU 53 - QG GLU 54 far 0 76 0 - 4.7-4.9
Violated in 0 structures by 0.00 A.
Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 5.00 A):
1 out of 1 assignment used, quality = 0.99:
* QE TYR 52 + QB GLU 54 OK 99 99 100 100 4.1-4.8 2190/2.1=92, 2183/2.5=89...(8)
Violated in 0 structures by 0.00 A.
Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.74 A):
2 out of 3 assignments used, quality = 0.99:
* H GLU 54 + QB GLU 54 OK 96 96 100 100 2.6-2.7 3.4=100
H ALA 55 + QB GLU 54 OK 68 71 100 96 3.0-3.1 4.0=84, 3.0/2115=43...(5)
H GLU 53 - QB GLU 54 far 0 76 0 - 5.7-5.9
Violated in 0 structures by 0.00 A.
Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.98 A increased from 4.69 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 4.3-4.8 2.1/2196=94, 3.2/2198=83...(16)
HB3 ARG 44 - HA ARG 46 far 0 57 0 - 8.0-8.6
Violated in 0 structures by 0.00 A.
Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A):
1 out of 1 assignment used, quality = 0.99:
* QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 1.8-2.6 3.2/2198=60, 889/877=52...(17)
Violated in 0 structures by 0.00 A.
Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.96 A):
1 out of 3 assignments used, quality = 0.57:
QB ALA 116 + HA GLN 359 OK 57 60 100 95 2.7-2.9 2205/2203=47...(10)
QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.6-6.7
HG3 GLN 91 - HA ARG 346 far 0 58 0 - 8.2-8.8
Violated in 0 structures by 0.00 A.
Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A):
1 out of 3 assignments used, quality = 0.99:
HB2 LEU 62 + HA GLN 59 OK 99 99 100 100 2.7-3.1 1874=70, 883/877=57...(14)
HB2 LEU 45 - HA ARG 46 far 6 57 10 - 4.3-5.5
QB ARG 48 - HA ARG 46 far 0 37 0 - 5.5-5.9
Violated in 0 structures by 0.00 A.
Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A):
1 out of 4 assignments used, quality = 0.57:
* QD ARG 46 + HA ARG 46 OK 57 57 100 100 3.3-3.7 4.4=100
HB2 PHE 50 - HA ARG 46 far 0 53 0 - 5.6-7.3
HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.7-6.0
HD2 ARG 108 - HA ARG 46 far 0 39 0 - 9.6-14.4
Violated in 0 structures by 0.00 A.
Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A):
1 out of 2 assignments used, quality = 1.00:
* HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.3 2.5=100
HG2 GLU 113 - QB GLN 359 far 0 83 0 - 5.7-7.5
Violated in 0 structures by 0.00 A.
Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A):
1 out of 4 assignments used, quality = 1.00:
* QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100
HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 6.6-7.1
HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 7.2-9.9
QB GLU 114 - HG2 GLN 359 far 0 100 0 - 8.3-10.3
Violated in 0 structures by 0.00 A.
Peak 2202 from c13no.peaks (2.11, 2.45, 34.10 ppm; 2.77 A):
1 out of 4 assignments used, quality = 1.00:
* QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.3 2.5=100
HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 5.6-7.2
HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 7.7-9.4
QB GLU 114 - HG3 GLN 359 far 0 100 0 - 8.5-10.2
Violated in 0 structures by 0.00 A.
Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.64 A increased from 3.42 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.4-3.6 1316=100, 129/1.8=65...(11)
QA GLY 121 - HG3 GLN 359 far 0 90 0 - 7.7-9.8
HA PRO 112 - HG3 GLN 359 far 0 85 0 - 8.5-10.2
HA ALA 115 - HG3 GLN 359 far 0 73 0 - 8.7-10.3
Violated in 0 structures by 0.00 A.
Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 4.01 A increased from 3.56 A):
1 out of 4 assignments used, quality = 0.97:
* HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.3-3.9 129=97, 2203/1.8=84...(9)
QA GLY 121 - HG2 GLN 359 far 0 97 0 - 8.2-9.7
HA PRO 112 - HG2 GLN 359 far 0 93 0 - 8.2-10.7
HA ALA 115 - HG2 GLN 359 far 0 60 0 - 8.5-10.4
Violated in 0 structures by 0.00 A.
Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.02 A):
1 out of 2 assignments used, quality = 0.84:
QB ALA 116 + HG3 GLN 359 OK 84 85 100 99 2.5-3.9 2206/1.8=67, 1622=60...(7)
QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 6.5-8.1
Violated in 0 structures by 0.00 A.
Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.35 A increased from 4.10 A):
1 out of 2 assignments used, quality = 0.85:
QB ALA 116 + HG2 GLN 359 OK 85 85 100 100 2.3-4.2 2205/1.8=85, 850/3.5=63...(7)
QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 7.5-7.9
Violated in 0 structures by 0.00 A.
Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 5.23 A increased from 4.65 A):
1 out of 1 assignment used, quality = 0.68:
* QD1 LEU 62 + HG3 GLN 59 OK 68 68 100 100 3.6-5.1 2208/1.8=77, 852/3.5=61...(7)
Violated in 0 structures by 0.00 A.
Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 5.43 A increased from 4.83 A):
1 out of 1 assignment used, quality = 0.68:
* QD1 LEU 62 + HG2 GLN 59 OK 68 68 100 100 3.4-5.3 2207/1.8=86, 852/3.5=65...(7)
Violated in 0 structures by 0.00 A.
Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A):
1 out of 3 assignments used, quality = 1.00:
* H GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-2.7 3.0=100
H ALA 116 - HA GLN 359 far 0 96 0 - 5.7-6.1
H LEU 68 - HA ARG 46 far 0 43 0 - 7.8-9.3
Violated in 0 structures by 0.00 A.
Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A):
1 out of 2 assignments used, quality = 0.99:
* H GLU 60 + HA GLN 59 OK 99 99 100 100 3.6-3.6 3.5=100
H CYS 69 - HA ARG 46 far 0 47 0 - 8.4-9.1
Violated in 0 structures by 0.00 A.
Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A):
1 out of 2 assignments used, quality = 0.97:
* H GLN 59 + QB GLN 59 OK 97 97 100 100 2.4-2.8 3.2=100
H ALA 116 - QB GLN 359 far 0 99 0 - 6.9-7.2
Violated in 0 structures by 0.00 A.
Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A):
1 out of 1 assignment used, quality = 0.93:
* H GLU 60 + QB GLN 59 OK 93 100 100 93 2.3-2.4 4.0=65, 4.6/837=35...(7)
Violated in 0 structures by 0.00 A.
Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A):
1 out of 2 assignments used, quality = 0.97:
* H ALA 61 + QB GLN 59 OK 97 98 100 99 4.5-4.6 174/2212=85, 177/2214=64...(5)
H ALA 117 - QB GLN 359 far 0 83 0 - 7.0-7.2
Violated in 0 structures by 0.00 A.
Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 62 + QB GLN 59 OK 100 100 100 100 4.7-4.8 877/2.5=94, 175/2212=70...(7)
H GLN 64 - QB GLN 59 far 0 100 0 - 7.0-7.4
Violated in 0 structures by 0.00 A.
Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 62 + HA GLN 59 OK 100 100 100 100 3.4-3.6 877=97, 883/2198=61...(12)
H LEU 45 - HA ARG 46 far 0 55 0 - 5.1-5.3
H GLN 64 - HA GLN 59 far 0 97 0 - 6.9-7.2
Violated in 0 structures by 0.00 A.
Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.78 A increased from 4.50 A):
1 out of 4 assignments used, quality = 0.90:
* H ALA 63 + HA GLN 59 OK 90 90 100 100 4.4-4.7 176/877=75, 899/2198=68...(7)
H ALA 117 - HA GLN 359 far 0 90 0 - 6.5-6.8
H HIS 51 - HA ARG 46 far 0 43 0 - 7.2-8.3
H THR 56 - HA GLN 59 far 0 63 0 - 9.7-9.8
Violated in 0 structures by 0.00 A.
Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A):
1 out of 3 assignments used, quality = 0.98:
* HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.3-3.5 3.5=100
HZ PHE 92 - HG3 GLN 359 far 0 95 0 - 6.6-8.2
QD PHE 92 - HG3 GLN 359 far 0 95 0 - 7.5-8.9
Violated in 0 structures by 0.00 A.
Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A):
1 out of 4 assignments used, quality = 0.95:
* HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.3-3.9 3.5=100
H GLY 57 - HG3 GLN 59 far 0 92 0 - 6.9-9.3
H LEU 122 - HG3 GLN 359 far 0 93 0 - 9.0-11.5
HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 9.0-10.4
Violated in 0 structures by 0.00 A.
Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.96 A increased from 3.73 A):
1 out of 2 assignments used, quality = 0.78:
* H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.8-3.9 2223/1.8=78, 837/2.5=66...(11)
H ALA 116 - HG3 GLN 359 far 0 99 0 - 5.6-7.3
Violated in 0 structures by 0.00 A.
Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.91 A increased from 4.14 A):
1 out of 1 assignment used, quality = 0.85:
H GLU 60 + HG3 GLN 59 OK 85 87 100 98 3.6-4.9 3.5/1316=80, 2212/2.5=69
Violated in 1 structures by 0.00 A.
Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A):
1 out of 3 assignments used, quality = 0.98:
* HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.1-3.7 3.5=100
HZ PHE 92 - HG2 GLN 359 far 0 95 0 - 6.4-8.5
QD PHE 92 - HG2 GLN 359 far 0 95 0 - 7.4-9.0
Violated in 0 structures by 0.00 A.
Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A):
1 out of 3 assignments used, quality = 0.95:
* HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.7-3.5 3.5=100
H GLY 57 - HG2 GLN 59 far 0 92 0 - 8.3-9.1
HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 9.8-10.4
Violated in 0 structures by 0.00 A.
Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A):
1 out of 2 assignments used, quality = 0.63:
* H GLN 59 + HG2 GLN 59 OK 63 63 100 100 2.9-3.5 2219/1.8=69, 3.0/129=55...(10)
H ALA 116 - HG2 GLN 359 far 0 96 0 - 5.4-7.6
Violated in 0 structures by 0.00 A.
Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.85 A increased from 4.31 A):
1 out of 1 assignment used, quality = 0.69:
H GLU 60 + HG2 GLN 59 OK 69 73 100 95 4.5-4.8 3.5/129=74, 4.6/2223=61
Violated in 1 structures by 0.00 A.
Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A):
1 out of 4 assignments used, quality = 0.67:
* QB ALA 63 + HA GLU 60 OK 67 97 100 69 2.7-2.8 900/389=46, 863/2.9=26...(4)
QB ALA 63 - HA GLU 67 far 0 86 0 - 6.7-7.0
QG ARG 74 - HA GLU 67 far 0 54 0 - 7.2-7.7
Violated in 0 structures by 0.00 A.
Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.86 A increased from 3.43 A):
1 out of 5 assignments used, quality = 0.98:
* HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 3.8-3.9 135/1.8=82, 4.2=78...(16)
HA THR 56 - HG3 GLU 60 far 0 81 0 - 4.6-5.2
HA2 GLY 57 - HG3 GLU 60 far 0 73 0 - 5.8-6.1
HA GLU 53 - HG3 GLU 60 far 0 100 0 - 7.4-8.0
HA GLU 53 - QG GLU 399 far 0 90 0 - 9.3-11.4
Violated in 2 structures by 0.00 A.
Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A):
1 out of 4 assignments used, quality = 1.00:
* HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.7-2.8 135=91, 1323/3.0=41...(15)
HA THR 56 - HG2 GLU 60 far 0 65 0 - 6.3-6.5
HA2 GLY 57 - HG2 GLU 60 far 0 87 0 - 6.8-7.1
HA GLU 53 - HG2 GLU 60 far 0 99 0 - 9.1-9.3
Violated in 0 structures by 0.00 A.
Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A):
1 out of 5 assignments used, quality = 1.00:
* HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.3-2.4 3.0=100
HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 4.0-5.3
HA THR 56 - HB3 GLU 60 far 0 65 0 - 4.6-5.0
HA GLU 67 - HB2 GLU 381 far 0 88 0 - 6.4-8.1
HA GLU 53 - HB3 GLU 60 far 0 99 0 - 8.2-9.8
Violated in 0 structures by 0.00 A.
Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.84 A):
1 out of 2 assignments used, quality = 0.97:
* QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.7-1.7 1765=79, 2231/1.8=73...(18)
HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 8.9-9.4
Violated in 0 structures by 0.00 A.
Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 4.14 A increased from 3.68 A):
1 out of 3 assignments used, quality = 0.88:
HG12 ILE 100 + QG GLU 99 OK 88 90 100 98 3.7-4.1 ~3474=47, ~2725=47...(9)
HB3 LEU 122 - QG GLU 99 lone 1 83 30 2 4.1-6.8 3473/3475=2
QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.9-9.7
Violated in 0 structures by 0.00 A.
Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A):
1 out of 2 assignments used, quality = 0.97:
* QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 3.0-3.2 1765/1.8=77, 2233/3.0=58...(14)
HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 8.0-8.3
Violated in 0 structures by 0.00 A.
Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A):
0 out of 1 assignment used, quality = 0.00:
QG ARG 66 - HG2 GLU 60 far 0 97 0 - 7.6-8.3
Violated in 20 structures by 4.02 A.
Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A):
1 out of 4 assignments used, quality = 0.97:
* QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.9-3.3 2236/1.8=74, 1765/3.0=58...(16)
HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 8.3-8.8
HB3 LEU 62 - HB2 GLU 381 far 0 75 0 - 9.8-11.6
Violated in 0 structures by 0.00 A.
Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A):
0 out of 6 assignments used, quality = 0.00:
QB ALA 63 - HB3 GLU 60 far 0 68 0 - 4.6-4.8
QG ARG 66 - HB2 GLU 381 far 0 85 0 - 5.6-7.5
QG ARG 74 - HB2 GLU 381 far 0 92 0 - 8.7-10.2
QB ALA 63 - HB2 GLU 381 far 0 63 0 - 8.7-10.4
QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.9-9.7
Violated in 20 structures by 0.90 A.
Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A):
1 out of 8 assignments used, quality = 0.81:
QG ARG 66 + QB GLU 67 OK 81 86 100 94 2.8-3.6 953/951=48, 2456/2.5=38...(11)
QB ALA 63 - QB GLU 67 far 0 64 0 - 4.4-5.3
QB ALA 63 - HB3 GLN 64 far 0 31 0 - 4.5-4.8
QB ALA 63 - HB2 GLU 60 far 0 68 0 - 4.8-5.3
QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.9-6.4
QG ARG 74 - QB GLU 67 far 0 93 0 - 7.7-8.2
QG ARG 66 - HB2 GLU 60 far 0 90 0 - 9.0-9.8
Violated in 0 structures by 0.00 A.
Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A):
1 out of 9 assignments used, quality = 0.97:
* QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.9-2.0 2233/1.8=75, 1765/3.0=59...(18)
QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.6-7.2
HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.5-8.2
HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 8.2-8.4
HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 8.7-9.0
HG3 GLN 91 - QB GLU 367 far 0 89 0 - 9.3-10.8
QG2 THR 56 - QB GLU 67 far 0 94 0 - 9.4-9.9
HG3 GLN 91 - HB3 GLN 364 far 0 48 0 - 9.9-12.4
Violated in 0 structures by 0.00 A.
Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A):
1 out of 2 assignments used, quality = 1.00:
* HE22 GLN 64 + HG3 GLU 60 OK 100 100 100 100 2.8-3.9 1.7/914=91, 923=81...(9)
HZ PHE 92 - QG GLU 99 far 0 60 0 - 9.7-10.5
Violated in 0 structures by 0.00 A.
Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A):
1 out of 2 assignments used, quality = 1.00:
* HE21 GLN 64 + HG3 GLU 60 OK 100 100 100 100 2.7-3.3 914=93, 2242/1.8=80...(9)
H LEU 122 - QG GLU 99 far 0 86 0 - 7.2-8.5
Violated in 0 structures by 0.00 A.
Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.57 A increased from 4.06 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 60 + HG3 GLU 60 OK 100 100 100 100 4.2-4.5 862/3.0=88, 2245/1.8=80...(16)
H GLN 105 - QG GLU 99 far 0 89 0 - 8.3-8.9
Violated in 0 structures by 0.00 A.
Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A):
0 out of 1 assignment used, quality = 0.00:
H ARG 123 - QG GLU 99 far 0 75 0 - 5.7-7.2
Violated in 20 structures by 2.11 A.
Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.50 A increased from 5.03 A):
3 out of 3 assignments used, quality = 0.95:
H LEU 62 + HG3 GLU 60 OK 78 87 93 97 5.7-6.2 171/2239=68, 2244/1.8=58...(7)
* H ALA 102 + QG GLU 99 OK 57 69 100 82 5.3-5.8 2033/3.5=79, 1211/1613=15
H GLN 64 + HG3 GLU 60 OK 48 65 90 82 5.4-6.2 388/2237=45, 6.8/2238=43...(4)
Violated in 0 structures by 0.00 A.
Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A):
1 out of 1 assignment used, quality = 0.99:
* HE21 GLN 64 + HG2 GLU 60 OK 99 100 100 99 1.7-1.9 914/1.8=86, ~923=53...(9)
Violated in 0 structures by 0.00 A.
Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A):
2 out of 2 assignments used, quality = 0.85:
H LEU 62 + HG2 GLU 60 OK 75 87 98 89 5.2-5.6 171/2245=61, 2241/1.8=31...(6)
* H GLN 64 + HG2 GLU 60 OK 39 65 100 59 4.2-4.8 188/2242=39, 2241/1.8=19
Violated in 0 structures by 0.00 A.
Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 4.48 A increased from 3.98 A):
1 out of 1 assignment used, quality = 0.97:
* H GLU 60 + HG2 GLU 60 OK 97 97 100 100 4.3-4.4 862/3.0=84, 2.9/2227=83...(15)
Violated in 0 structures by 0.00 A.
Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-2.8 2.9=100
H CYS 69 - HA GLU 67 far 0 89 0 - 4.3-4.7
Violated in 0 structures by 0.00 A.
Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.46 A increased from 4.20 A):
2 out of 3 assignments used, quality = 1.00:
* H LEU 62 + HA GLU 60 OK 98 99 100 100 4.2-4.5 177/3.5=77, 176/389=71...(8)
H GLN 64 + HA GLU 60 OK 92 100 95 96 4.5-5.1 911/2225=82, 180/389=71...(5)
H GLN 64 - HA GLU 67 far 0 91 0 - 7.3-7.6
Violated in 0 structures by 0.00 A.
Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A):
1 out of 1 assignment used, quality = 0.85:
* H ALA 61 + HA GLU 60 OK 85 85 100 100 3.5-3.5 3.5=100
Violated in 0 structures by 0.00 A.
Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A):
1 out of 3 assignments used, quality = 0.70:
* H ALA 61 + HB2 GLU 60 OK 70 71 100 99 2.6-2.8 891=71, 2252/1.8=62...(11)
H ALA 61 - HB3 GLN 64 far 0 33 0 - 7.2-7.7
H ALA 61 - QB GLU 67 far 0 66 0 - 9.4-9.8
Violated in 0 structures by 0.00 A.
Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A):
1 out of 4 assignments used, quality = 0.88:
* H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.2-2.3 862/1.8=64, 4.0=50...(16)
H CYS 69 - QB GLU 67 far 0 96 0 - 4.4-5.3
H CYS 69 - HB3 GLN 64 far 0 54 0 - 7.1-8.7
H GLU 60 - HB3 GLN 64 far 0 44 0 - 9.0-9.6
Violated in 0 structures by 0.00 A.
Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A):
1 out of 2 assignments used, quality = 0.97:
* H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.4-2.9 862=94, 2250/1.8=76...(15)
H CYS 69 - HB2 GLU 381 far 0 97 0 - 9.6-10.9
Violated in 0 structures by 0.00 A.
Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.26 A increased from 3.58 A):
1 out of 1 assignment used, quality = 0.71:
H ALA 61 + HB3 GLU 60 OK 71 71 100 100 2.7-4.1 2249/1.8=87, 4.5=84...(10)
Violated in 0 structures by 0.00 A.
Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 5.35 A increased from 4.28 A):
1 out of 3 assignments used, quality = 0.87:
H GLN 71 + QB GLU 67 OK 87 91 100 95 4.4-5.2 2481/2.5=89, 278/2463=40...(4)
H ARG 74 - QB GLU 67 far 0 53 0 - 8.5-8.7
H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.2-10.2
Violated in 0 structures by 0.00 A.
Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A):
2 out of 4 assignments used, quality = 1.00:
* H LEU 62 + HA ALA 61 OK 99 99 100 100 3.5-3.5 3.6=100
H GLN 64 + HA ALA 61 OK 91 100 100 91 3.4-3.6 908/2349=46, 909/2330=41...(6)
H LEU 45 - HA ARG 108 far 0 60 0 - 8.8-9.9
H LEU 93 - HA ALA 361 far 0 99 0 - 9.6-10.2
Violated in 0 structures by 0.00 A.
Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 5.39 A increased from 4.54 A):
1 out of 4 assignments used, quality = 0.97:
H GLU 60 + HA ALA 61 OK 97 97 100 100 5.3-5.4 172/3.0=96, 1671/2.1=92...(4)
H GLN 105 - HA ARG 108 far 0 69 0 - 6.2-6.6
H GLN 105 - HA GLN 107 far 0 91 0 - 6.8-7.2
H CYS 69 - HA ALA 61 far 0 100 0 - 9.6-10.1
Violated in 1 structures by 0.00 A.
Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A):
1 out of 1 assignment used, quality = 0.95:
* QE PHE 50 + HA ALA 61 OK 95 96 100 100 3.0-3.2 71=96, 266/2.1=83...(6)
Violated in 0 structures by 0.00 A.
Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A):
0 out of 2 assignments used, quality = 0.00:
H GLU 67 - HA ALA 61 far 0 97 0 - 7.5-8.1
QE PHE 47 - HA ALA 61 far 0 57 0 - 8.1-8.7
Violated in 20 structures by 3.43 A.
Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.0-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A):
1 out of 2 assignments used, quality = 0.90:
* QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.9-2.4 2361=74, 2.1/2374=50...(23)
QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 4.5-6.0
Violated in 0 structures by 0.00 A.
Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A):
1 out of 8 assignments used, quality = 1.00:
QG1 VAL 88 + QD2 LEU 362 OK 100 100 100 100 1.8-2.4 8196=99, 8300/2.1=58...(22)
QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 5.9-6.3
QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 6.9-7.3
QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 7.1-7.6
QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 7.1-7.7
QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 7.2-7.5
HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 8.1-8.8
QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 8.7-9.4
Violated in 0 structures by 0.00 A.
Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A):
1 out of 3 assignments used, quality = 1.00:
* HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100
QB ALA 115 - QD2 LEU 362 far 0 97 0 - 4.1-4.4
HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 7.0-7.3
Violated in 0 structures by 0.00 A.
Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A):
1 out of 3 assignments used, quality = 0.78:
* HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.3-2.6 3.2=100
QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 6.8-7.2
HG3 GLN 91 - QD2 LEU 362 far 0 95 0 - 7.1-7.6
Violated in 0 structures by 0.00 A.
Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.48 A):
2 out of 6 assignments used, quality = 1.00:
QB ALA 61 + QD2 LEU 62 OK 99 100 100 99 3.1-3.4 8145/8215=50, 882/888=48...(14)
HB3 PRO 112 + QD2 LEU 362 OK 95 95 100 100 2.2-2.5 1.8/8210=70, 2.3/8268=51...(26)
HB3 GLU 113 - QD2 LEU 362 far 0 76 0 - 5.7-6.1
HG LEU 96 - QD2 LEU 362 far 0 81 0 - 5.9-7.6
HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 6.8-7.1
QB ARG 46 - QD2 LEU 62 far 0 60 0 - 10.0-10.6
Violated in 0 structures by 0.00 A.
Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A):
1 out of 9 assignments used, quality = 1.00:
HB2 PRO 112 + QD2 LEU 362 OK 100 100 100 100 1.7-1.7 3752=73, 3792/2.1=57...(28)
HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 4.8-5.4
QB GLU 85 - QD2 LEU 362 far 0 76 0 - 5.6-6.5
QB GLN 59 - QD2 LEU 62 far 0 97 0 - 5.7-6.1
QB GLU 114 - QD2 LEU 362 far 0 93 0 - 6.4-6.9
HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 7.0-7.5
QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.3-7.8
HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 7.3-7.8
HB2 LEU 118 - QD2 LEU 362 far 0 81 0 - 10.0-10.5
Violated in 0 structures by 0.00 A.
Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.70 A):
1 out of 5 assignments used, quality = 0.60:
HG2 GLU 113 + QD2 LEU 362 OK 60 60 100 100 4.1-4.6 1.8/3834=62, 4.0/3836=59...(9)
HG2 GLN 59 - QD2 LEU 62 far 0 99 0 - 5.7-7.8
HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 6.5-7.5
HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 6.7-7.5
QB GLU 90 - QD2 LEU 362 far 0 76 0 - 6.9-7.6
Violated in 0 structures by 0.00 A.
Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.91 A):
2 out of 3 assignments used, quality = 0.91:
HB2 PHE 92 + QD2 LEU 362 OK 73 73 100 100 2.1-2.6 1.8/8212=71, 2.7/147=65...(19)
HB3 PHE 92 + QD2 LEU 362 OK 65 65 100 100 1.8-2.0 2.7/147=65, 1.8/3238=48...(17)
HD2 ARG 66 - QD2 LEU 62 far 0 97 0 - 4.7-7.4
Violated in 0 structures by 0.00 A.
Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.0-2.1 2.1=100
QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.3-10.4
Violated in 0 structures by 0.00 A.
Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 4.55 A increased from 3.83 A):
1 out of 7 assignments used, quality = 1.00:
QG1 VAL 88 + QD1 LEU 362 OK 100 100 100 100 3.6-4.5 8196/2.1=98, 8197/3.1=66...(13)
QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 6.3-6.9
QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 6.4-6.6
QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 6.6-7.9
QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 7.0-8.9
HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 7.9-9.6
QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 7.9-9.7
Violated in 0 structures by 0.00 A.
Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A):
1 out of 3 assignments used, quality = 0.78:
* HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.3-3.1 3.2=100
QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.9-7.3
HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A):
1 out of 3 assignments used, quality = 1.00:
* HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100
QB ALA 115 - QD1 LEU 362 far 0 97 0 - 4.0-4.6
HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 8.0-8.9
Violated in 0 structures by 0.00 A.
Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.53 A):
1 out of 6 assignments used, quality = 0.96:
* HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 2.0-2.3 3.2=100
HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 7.4-8.0
QB LEU 84 - QD1 LEU 362 far 0 98 0 - 8.2-9.6
HG3 ARG 123 - QD1 LEU 362 far 0 96 0 - 8.3-11.2
HB2 LEU 86 - QD1 LEU 362 far 0 100 0 - 9.1-11.4
HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 9.2-11.2
Violated in 0 structures by 0.00 A.
Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 4.56 A increased from 3.65 A):
3 out of 5 assignments used, quality = 1.00:
QB ALA 61 + QD1 LEU 62 OK 100 100 100 100 2.9-4.8 1595/2.1=76, 882/889=74...(10)
HB3 PRO 112 + QD1 LEU 362 OK 95 95 100 100 3.5-4.6 1.8/8265=85, 3791=82...(24)
HB3 GLU 113 + QD1 LEU 362 OK 68 76 90 100 3.4-5.2 3.0/3837=73, 3.0/3832=57...(14)
HG LEU 96 - QD1 LEU 362 far 0 81 0 - 6.0-7.7
HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 6.6-7.2
Violated in 0 structures by 0.00 A.
Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A):
3 out of 9 assignments used, quality = 1.00:
HB2 PRO 112 + QD1 LEU 362 OK 100 100 100 100 1.9-3.6 8210/2.1=70, 8265=64...(26)
QB GLN 59 + QD1 LEU 62 OK 97 97 100 99 3.8-4.2 2.5/2196=54, 3.2/8308=40...(17)
HB3 PRO 58 + QD1 LEU 62 OK 42 71 68 88 3.5-5.0 170/8306=45...(5)
QB GLU 85 - QD1 LEU 362 far 0 76 0 - 5.6-7.7
HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.7-7.1
QB GLU 114 - QD1 LEU 362 far 0 93 0 - 5.7-6.6
HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 7.3-8.2
QB GLU 67 - QD1 LEU 62 far 0 78 0 - 8.4-8.8
HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 8.9-9.3
Violated in 0 structures by 0.00 A.
Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.91 A increased from 4.37 A):
2 out of 5 assignments used, quality = 0.98:
* HG2 GLN 59 + QD1 LEU 62 OK 87 87 100 100 3.4-5.3 4.2/2196=64, 3.5/857=62...(8)
HG2 GLU 113 + QD1 LEU 362 OK 85 85 100 100 2.1-4.9 3832=82, 2267/2.1=76...(9)
HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 6.5-8.7
QB GLU 90 - QD1 LEU 362 far 0 95 0 - 8.8-9.2
HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 9.1-9.8
Violated in 0 structures by 0.00 A.
Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A):
1 out of 2 assignments used, quality = 0.85:
HB2 PHE 92 + QD1 LEU 362 OK 85 85 100 100 4.0-4.6 ~8212=73, 3238/2.1=69...(15)
HD2 ARG 66 - QD1 LEU 62 poor 13 99 33 40 5.0-8.7 1290/4.0=16, 6.4/2306=14...(4)
Violated in 0 structures by 0.00 A.
Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.27 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 5.06 A increased from 4.76 A):
1 out of 3 assignments used, quality = 0.97:
* QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 3.9-4.9 2261/2.1=98, 2368/3.7=74...(11)
QD2 LEU 89 - HG LEU 362 poor 18 65 50 55 5.2-6.7 3744/3742=32...(3)
QD1 LEU 87 - HG LEU 362 far 0 71 0 - 8.2-9.7
Violated in 0 structures by 0.00 A.
Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A):
1 out of 4 assignments used, quality = 0.99:
* HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.4-2.7 3.0=100
HG LEU 89 - HG LEU 362 far 0 60 0 - 7.6-10.0
HG3 PRO 109 - HG LEU 362 far 0 96 0 - 9.0-10.3
QB LEU 84 - HG LEU 362 far 0 100 0 - 9.2-10.9
Violated in 0 structures by 0.00 A.
Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 5.33 A increased from 4.49 A):
3 out of 5 assignments used, quality = 1.00:
QB ALA 61 + HG LEU 62 OK 99 99 100 100 3.6-5.4 1670/884=95, 1595/2.1=91...(9)
HB3 PRO 112 + HG LEU 362 OK 78 78 100 100 3.6-5.3 ~8210=84, ~2266=84...(27)
QB ARG 66 + HG LEU 62 OK 32 71 63 72 5.0-6.7 ~948=48, ~2306=18...(5)
HB3 PRO 109 - HG LEU 362 far 0 100 0 - 7.8-9.6
HG LEU 96 - HG LEU 362 far 0 96 0 - 8.0-10.3
Violated in 0 structures by 0.00 A.
Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.36 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100
HB3 LEU 89 - HG LEU 362 far 0 87 0 - 6.2-8.6
Violated in 0 structures by 0.00 A.
Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.3-2.6 3.2=100
QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 9.5-11.0
Violated in 0 structures by 0.00 A.
Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100
QB LEU 84 - HB3 LEU 362 far 0 100 0 - 8.0-8.7
HG LEU 89 - HB3 LEU 362 far 0 85 0 - 9.1-10.3
Violated in 0 structures by 0.00 A.
Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 8.6-9.3
Violated in 0 structures by 0.00 A.
Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.4-2.6 3.0=100
HB3 LEU 89 - HA LEU 362 far 0 87 0 - 7.6-8.4
Violated in 0 structures by 0.00 A.
Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.92 A increased from 4.63 A):
1 out of 6 assignments used, quality = 1.00:
QG1 VAL 88 + HG LEU 362 OK 100 100 100 100 3.7-4.8 2262/2.1=100...(11)
QD1 LEU 93 - HG LEU 362 far 0 68 0 - 7.9-9.1
QD2 LEU 118 - HG LEU 362 far 0 99 0 - 8.0-8.8
QD2 LEU 86 - HG LEU 362 far 0 85 0 - 8.2-10.5
QD1 LEU 118 - HG LEU 362 far 0 76 0 - 8.3-9.0
QG2 ILE 100 - HG LEU 362 far 0 98 0 - 8.8-9.7
Violated in 0 structures by 0.00 A.
Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.56 A):
2 out of 6 assignments used, quality = 0.99:
HA PRO 112 + QD2 LEU 362 OK 96 96 100 100 2.4-2.8 2.3/8210=65, 3746=53...(28)
HA PHE 92 + QD2 LEU 362 OK 69 71 100 98 3.7-3.8 3.0/8212=46, 3.7/147=42...(11)
HA GLN 59 - QD2 LEU 62 far 0 96 0 - 4.3-4.8
HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 6.6-7.3
HA GLN 91 - QD2 LEU 362 far 0 100 0 - 6.6-6.9
HA GLN 82 - QD2 LEU 362 far 0 92 0 - 9.1-10.0
Violated in 0 structures by 0.00 A.
Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A):
2 out of 7 assignments used, quality = 1.00:
HA PRO 112 + QD1 LEU 362 OK 96 96 100 100 3.5-4.1 2.3/8265=50, 3746/2.1=47...(23)
* HA GLN 59 + QD1 LEU 62 OK 95 96 100 100 1.8-2.6 2196=66, 2198/3.2=46...(18)
HA PHE 92 - QD1 LEU 362 far 0 71 0 - 4.9-6.3
HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 6.1-7.9
HA GLN 91 - QD1 LEU 362 far 0 100 0 - 8.5-9.3
HA GLN 82 - QD1 LEU 362 far 0 92 0 - 9.0-11.1
QA GLY 121 - QD1 LEU 362 far 0 98 0 - 9.0-9.9
Violated in 0 structures by 0.00 A.
Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A):
2 out of 4 assignments used, quality = 0.98:
* HA GLN 59 + HG LEU 62 OK 96 96 100 100 2.7-4.2 2196/2.1=80, 877/884=76...(16)
HA PRO 112 + HG LEU 362 OK 65 96 68 100 3.7-5.4 3746/2.1=74, 3745/2.1=71...(24)
HA PHE 92 - HG LEU 362 far 0 71 0 - 6.1-7.0
HB3 SER 111 - HG LEU 362 far 0 68 0 - 7.1-9.9
Violated in 0 structures by 0.00 A.
Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A):
1 out of 5 assignments used, quality = 0.92:
* H ALA 63 + HA LEU 62 OK 92 92 100 100 3.5-3.5 3.6=100
H GLU 90 - HA LEU 362 far 0 100 0 - 8.8-9.4
H HIS 51 - HA LEU 62 far 0 87 0 - 9.0-9.9
H GLU 90 - HA LEU 45 far 0 82 0 - 9.6-10.5
H ALA 117 - HA LEU 362 far 0 89 0 - 9.8-10.2
Violated in 0 structures by 0.00 A.
Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A):
2 out of 3 assignments used, quality = 0.94:
* H LEU 65 + HA LEU 62 OK 85 85 100 100 3.1-3.5 203=78, 2400/2368=54...(12)
H ARG 66 + HA LEU 62 OK 59 63 100 94 3.0-3.7 4.6/203=42, 946/2368=32...(12)
HE ARG 44 - HA LEU 45 far 0 71 0 - 5.2-7.6
Violated in 0 structures by 0.00 A.
Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.52 A):
2 out of 5 assignments used, quality = 0.92:
H LEU 62 + HA LEU 62 OK 85 85 100 100 2.8-2.8 3.0=100
* H LEU 45 + HA LEU 45 OK 45 45 100 100 2.8-2.9 3.0=100
H GLN 64 - HA LEU 62 far 2 97 3 - 4.1-4.6
H LEU 93 - HA LEU 362 far 0 100 0 - 7.3-7.7
HE1 HIS 51 - HA LEU 45 far 0 64 0 - 9.2-9.9
Violated in 0 structures by 0.00 A.
Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.50 A increased from 5.22 A):
1 out of 4 assignments used, quality = 0.68:
H GLN 59 + HB2 LEU 62 OK 68 68 100 100 5.1-5.5 3.0/2198=93, 838=68...(13)
H ALA 116 - HB2 LEU 362 far 0 97 0 - 6.4-7.2
H LEU 89 - HB2 LEU 362 far 0 99 0 - 8.8-9.1
H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.0-10.0
Violated in 2 structures by 0.00 A.
Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A):
1 out of 3 assignments used, quality = 0.80:
* H ALA 63 + HB3 LEU 62 OK 80 81 100 100 3.5-3.8 4.6=80, 899/1.8=76...(7)
H ALA 117 - HB3 LEU 362 far 0 97 0 - 8.7-9.0
H GLU 90 - HB3 LEU 362 far 0 100 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A):
0 out of 4 assignments used, quality = 0.00:
H GLN 59 - HB3 LEU 62 far 0 68 0 - 6.7-6.9
H ALA 116 - HB3 LEU 362 far 0 97 0 - 6.8-7.2
H LEU 89 - HB3 LEU 362 far 0 99 0 - 7.2-7.8
H LEU 68 - HB3 LEU 62 far 0 100 0 - 8.3-9.2
Violated in 20 structures by 1.28 A.
Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A):
2 out of 3 assignments used, quality = 0.98:
QD PHE 92 + HG LEU 362 OK 97 97 100 100 3.7-4.7 147/2.1=96, 186/884=77...(19)
* HE22 GLN 59 + HG LEU 62 OK 23 93 25 98 5.7-6.7 857/2.1=80, ~852=60...(4)
H LEU 96 - HG LEU 362 far 0 99 0 - 9.5-10.6
Violated in 0 structures by 0.00 A.
Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.50 A increased from 4.91 A):
1 out of 4 assignments used, quality = 0.81:
H ALA 63 + HG LEU 62 OK 81 81 100 100 4.2-5.3 2311/2.1=93, 2296/3.0=88...(8)
H ALA 117 - HG LEU 362 far 0 97 0 - 6.7-7.2
H GLU 90 - HG LEU 362 far 0 100 0 - 8.8-10.3
H GLY 94 - HG LEU 362 far 0 68 0 - 9.9-10.2
Violated in 0 structures by 0.00 A.
Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.25 A increased from 3.78 A):
1 out of 3 assignments used, quality = 0.85:
* H LEU 62 + HG LEU 62 OK 85 85 100 100 2.2-4.1 884=85, 2313/2.1=83...(16)
H GLN 64 - HG LEU 62 far 0 97 0 - 6.2-7.5
H LEU 93 - HG LEU 362 far 0 100 0 - 7.3-7.9
Violated in 0 structures by 0.00 A.
Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A):
3 out of 4 assignments used, quality = 1.00:
QD PHE 92 + QD1 LEU 362 OK 100 100 100 100 2.6-4.1 147/2.1=88, 2.2/2302=61...(20)
* HE22 GLN 59 + QD1 LEU 62 OK 100 100 100 100 4.0-4.4 857=80, 856/1619=71...(12)
HZ PHE 92 + QD1 LEU 362 OK 73 73 100 99 3.3-4.5 2.2/2302=61, ~8216=56...(9)
H LEU 96 - QD1 LEU 362 far 0 85 0 - 7.4-9.0
Violated in 0 structures by 0.00 A.
Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A):
1 out of 2 assignments used, quality = 0.83:
QE PHE 92 + QD1 LEU 362 OK 83 83 100 100 2.8-4.1 2309/2.1=88...(17)
QD PHE 50 - QD1 LEU 62 far 0 100 0 - 6.3-7.9
Violated in 0 structures by 0.00 A.
Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.87 A increased from 4.58 A):
2 out of 4 assignments used, quality = 1.00:
H ALA 117 + QD1 LEU 362 OK 100 100 100 100 4.9-5.2 1294/1619=91, 1299=87...(6)
* H ALA 63 + QD1 LEU 62 OK 65 65 100 100 4.0-4.7 2311/2.1=80, 2296/3.2=73...(9)
H GLY 94 - QD1 LEU 362 far 0 83 0 - 7.9-8.9
H GLU 90 - QD1 LEU 362 far 0 99 0 - 8.0-8.5
Violated in 0 structures by 0.00 A.
Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A):
1 out of 3 assignments used, quality = 0.95:
* H LEU 62 + QD1 LEU 62 OK 95 95 100 100 2.1-3.7 889=93, 884/2.1=88...(18)
H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.6-6.6
H LEU 93 - QD1 LEU 362 far 0 100 0 - 6.0-6.8
Violated in 0 structures by 0.00 A.
Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A):
2 out of 4 assignments used, quality = 0.99:
H ALA 116 + QD1 LEU 362 OK 97 97 100 100 3.3-3.5 3.0/1619=80, 978=80...(15)
* H GLN 59 + QD1 LEU 62 OK 68 68 100 100 3.3-4.4 3.0/2196=65, 840/1619=41...(20)
H LEU 89 - QD1 LEU 362 far 0 99 0 - 6.2-7.3
H LEU 68 - QD1 LEU 62 far 0 100 0 - 9.1-9.5
Violated in 0 structures by 0.00 A.
Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.50 A increased from 5.40 A):
2 out of 3 assignments used, quality = 0.74:
* H LEU 65 + QD1 LEU 62 OK 56 85 68 98 5.6-6.5 2315/2.1=88, 203/4.0=69
H ARG 66 + QD1 LEU 62 OK 41 63 85 77 5.7-6.2 948/2.1=55, 2293/4.0=32...(5)
HE ARG 44 - QD1 LEU 362 far 0 92 0 - 9.9-11.4
Violated in 0 structures by 0.00 A.
Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A):
1 out of 3 assignments used, quality = 0.87:
H GLU 113 + QD1 LEU 362 OK 87 87 100 100 2.7-4.7 1274=81, 3.0/3837=81...(20)
H VAL 88 - QD1 LEU 362 far 0 95 0 - 7.2-8.6
H GLY 110 - QD1 LEU 362 far 0 63 0 - 8.4-9.2
Violated in 0 structures by 0.00 A.
Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A):
2 out of 5 assignments used, quality = 1.00:
QD PHE 92 + QD2 LEU 362 OK 100 100 100 100 2.2-2.6 147=100, 2.2/166=66...(27)
HZ PHE 92 + QD2 LEU 362 OK 22 73 30 99 4.2-4.9 2.2/166=66, 3.8/147=47...(13)
HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 6.1-6.9
H LEU 96 - QD2 LEU 362 far 0 85 0 - 6.9-7.3
H PHE 50 - QD2 LEU 62 far 0 81 0 - 8.5-9.0
Violated in 0 structures by 0.00 A.
Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A):
1 out of 3 assignments used, quality = 0.93:
QE PHE 92 + QD2 LEU 362 OK 93 93 100 100 3.3-3.8 166=93, 2.2/147=82...(20)
QD PHE 50 - QD2 LEU 62 far 0 97 0 - 5.3-5.7
HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.50 A increased from 5.32 A):
1 out of 3 assignments used, quality = 1.00:
* QE PHE 47 + QD2 LEU 62 OK 100 100 100 100 4.9-5.5 319/2374=81...(8)
H GLU 67 - QD2 LEU 62 far 0 78 0 - 6.1-6.9
HZ2 TRP 72 - QD2 LEU 362 far 0 100 0 - 8.4-9.1
Violated in 0 structures by 0.00 A.
Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.65 A increased from 4.37 A):
1 out of 5 assignments used, quality = 0.81:
H ALA 63 + QD2 LEU 62 OK 81 81 100 100 4.5-4.6 3.6/779=80, 904=76...(10)
H GLU 90 - QD2 LEU 362 far 0 100 0 - 6.0-6.6
H ALA 117 - QD2 LEU 362 far 0 97 0 - 6.3-6.9
H GLY 94 - QD2 LEU 362 far 0 68 0 - 6.5-6.9
H HIS 51 - QD2 LEU 62 far 0 73 0 - 8.1-8.8
Violated in 0 structures by 0.00 A.
Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.47 A increased from 5.15 A):
2 out of 3 assignments used, quality = 1.00:
H GLN 91 + QD2 LEU 362 OK 99 99 100 100 5.4-5.8 1159/8196=86...(7)
H ALA 115 + QD2 LEU 362 OK 81 81 100 100 5.2-5.5 3.1/1678=85, 1288/2.1=69...(8)
H VAL 119 - QD2 LEU 362 far 0 76 0 - 7.5-8.1
Violated in 0 structures by 0.00 A.
Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A):
1 out of 3 assignments used, quality = 0.85:
* H LEU 62 + QD2 LEU 62 OK 85 85 100 100 2.9-3.2 888=85, 884/2.1=70...(23)
H LEU 93 - QD2 LEU 362 far 0 100 0 - 4.5-4.9
H GLN 64 - QD2 LEU 62 far 0 97 0 - 5.2-5.7
Violated in 0 structures by 0.00 A.
Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.87 A increased from 4.33 A):
2 out of 4 assignments used, quality = 1.00:
H LEU 89 + QD2 LEU 362 OK 99 99 100 100 4.8-5.3 4.2/8196=77, 1133=71...(10)
H ALA 116 + QD2 LEU 362 OK 97 97 100 100 4.3-4.9 977=87, 3.0/8208=86...(14)
H GLN 59 - QD2 LEU 62 far 12 68 18 - 5.4-6.0
H LEU 68 - QD2 LEU 62 far 0 100 0 - 7.2-7.8
Violated in 0 structures by 0.00 A.
Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.89 A increased from 4.60 A):
1 out of 2 assignments used, quality = 0.95:
* H LEU 65 + QD2 LEU 62 OK 95 95 100 100 4.3-4.7 938=84, 2400/2361=70...(10)
HE ARG 44 - QD2 LEU 362 far 0 98 0 - 8.3-10.3
Violated in 1 structures by 0.00 A.
Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A):
1 out of 3 assignments used, quality = 0.96:
H GLU 113 + QD2 LEU 362 OK 96 96 100 100 4.0-4.3 1275=87, 3.0/3836=74...(22)
H VAL 88 - QD2 LEU 362 far 0 85 0 - 5.8-6.3
H GLY 110 - QD2 LEU 362 far 0 78 0 - 8.2-8.6
Violated in 0 structures by 0.00 A.
Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A):
1 out of 1 assignment used, quality = 0.98:
H PHE 92 + QD2 LEU 362 OK 98 98 100 100 3.7-4.1 1172=82, 1169/8196=66...(16)
Violated in 0 structures by 0.00 A.
Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A):
1 out of 1 assignment used, quality = 1.00:
* H ALA 63 + HA ALA 63 OK 100 100 100 100 2.8-2.8 2.9=100
Violated in 0 structures by 0.00 A.
Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.24 A):
1 out of 1 assignment used, quality = 0.96:
* H ARG 66 + HA ALA 63 OK 96 98 100 98 4.0-4.2 213=83, 208/3.6=49...(8)
Violated in 0 structures by 0.00 A.
Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A):
1 out of 2 assignments used, quality = 0.78:
* H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.6 3.6=100
H LEU 62 - HA ALA 63 far 0 95 0 - 5.2-5.3
Violated in 0 structures by 0.00 A.
Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 4.15 A increased from 3.90 A):
2 out of 2 assignments used, quality = 0.89:
HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 2.9-4.2 2326=78, 2339/1697=62...(8)
HB3 ASP 120 + QB ALA 117 OK 32 36 90 99 4.2-4.8 3899/2.1=81, ~3900=57...(7)
Violated in 0 structures by 0.00 A.
Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A):
2 out of 10 assignments used, quality = 1.00:
* HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.9-3.0 3.0=100
HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.3-2.5 2.5=100
HG2 GLN 71 - QB GLU 67 far 3 53 5 - 3.3-4.7
HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 5.3-6.0
QB PRO 40 - QB GLN 71 far 0 83 0 - 5.4-6.6
HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.5-6.7
HA ARG 44 - QB GLN 71 far 0 87 0 - 6.0-6.6
HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.4-9.6
HA ARG 44 - QB GLU 67 far 0 64 0 - 8.5-10.3
HB3 ASP 120 - HB2 GLU 360 far 0 55 0 - 9.5-10.2
Violated in 0 structures by 0.00 A.
Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.85 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100
HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 4.3-6.8
QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.8-5.7
QG GLU 53 - HB2 GLN 64 far 0 99 0 - 6.1-6.9
HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 7.4-8.4
QB GLN 71 - HB2 GLN 64 far 0 100 0 - 9.1-10.0
Violated in 0 structures by 0.00 A.
Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A):
1 out of 2 assignments used, quality = 1.00:
* HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.4-3.0 3.0=100
HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 8.1-11.1
Violated in 0 structures by 0.00 A.
Peak 2325 from c13no.peaks (2.73, 2.48, 34.43 ppm; 2.57 A):
1 out of 2 assignments used, quality = 1.00:
* HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100
HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 9.9-11.8
Violated in 0 structures by 0.00 A.
Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.12 A):
1 out of 2 assignments used, quality = 0.91:
* QB ALA 63 + HG2 GLN 64 OK 91 92 100 99 2.9-4.2 911/907=70, 2321=55...(8)
QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.5-6.7
Violated in 3 structures by 0.01 A.
Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A):
1 out of 2 assignments used, quality = 0.87:
* HA ALA 61 + HG2 GLN 64 OK 87 87 100 100 2.0-2.5 2349/1.8=92, 2330/3.0=65...(6)
HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.2-8.3
Violated in 0 structures by 0.00 A.
Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.45 A increased from 4.19 A):
1 out of 2 assignments used, quality = 0.94:
* HA ALA 61 + HB2 GLN 64 OK 94 95 100 99 3.5-4.4 2349/2334=75...(6)
HB THR 56 - HB2 GLN 64 far 0 95 0 - 9.1-10.2
Violated in 0 structures by 0.00 A.
Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.13 A):
2 out of 13 assignments used, quality = 1.00:
* HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.3 3.0=100
HA GLN 64 + QB GLU 67 OK 51 68 100 75 2.5-3.2 2454/2.5=33, 1340=30...(4)
HA ALA 63 - QB GLU 67 far 0 49 0 - 4.4-5.5
HA ARG 74 - QB GLN 71 far 0 84 0 - 6.3-6.6
HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.3-6.5
HA PHE 50 - HB3 GLN 64 far 0 83 0 - 6.9-8.2
HA TYR 52 - HB2 GLU 60 far 0 40 0 - 7.4-7.8
HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.9-8.2
HA GLN 64 - QB GLN 71 far 0 91 0 - 8.1-8.9
HA PHE 50 - QB GLU 67 far 0 49 0 - 8.4-10.7
HA GLN 64 - HB2 GLU 60 far 0 56 0 - 8.6-9.1
HA ARG 74 - QB GLU 67 far 0 62 0 - 8.9-9.4
HA TYR 52 - HB3 GLN 64 far 0 83 0 - 9.0-9.8
Violated in 0 structures by 0.00 A.
Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 4.31 A increased from 3.83 A):
2 out of 6 assignments used, quality = 0.73:
HB THR 56 + HB2 GLU 60 OK 49 49 100 100 4.0-4.2 2105/3.0=58, ~2233=57...(14)
HA ALA 61 + HB2 GLU 60 OK 47 49 98 98 4.5-4.7 3.0/891=68, ~2252=43...(9)
HA ALA 61 - HB3 GLN 64 far 12 95 13 - 4.8-5.2
HA ALA 61 - QB GLU 67 far 0 60 0 - 7.5-8.2
HA ALA 55 - HB2 GLU 60 far 0 34 0 - 8.2-8.2
HB THR 56 - HB3 GLN 64 far 0 95 0 - 9.2-10.1
Violated in 0 structures by 0.00 A.
Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A):
1 out of 3 assignments used, quality = 1.00:
* HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 9.2-10.7
HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 9.7-10.8
Violated in 0 structures by 0.00 A.
Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.91 A increased from 2.74 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.4-3.0 3.0=93, 1.8/2335=72...(13)
HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 6.6-8.4
Violated in 2 structures by 0.00 A.
Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A):
1 out of 5 assignments used, quality = 0.98:
* HB3 GLN 64 + HG3 GLN 64 OK 98 100 100 98 2.3-2.8 3.0=77, 1.8/2334=59...(13)
QG GLU 53 - HG3 GLN 64 far 0 99 0 - 5.1-6.8
QB GLU 67 - HG3 GLN 64 far 0 76 0 - 5.5-6.9
HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 5.7-6.5
HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 6.7-9.0
Violated in 3 structures by 0.01 A.
Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A):
1 out of 2 assignments used, quality = 1.00:
* HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.4-3.8 3.4=100
H PHE 50 - HG2 GLN 64 far 0 85 0 - 9.0-10.1
Violated in 0 structures by 0.00 A.
Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A):
1 out of 1 assignment used, quality = 1.00:
* HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-3.0 3.4=100
Violated in 0 structures by 0.00 A.
Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A):
0 out of 1 assignment used, quality = 0.00:
QE PHE 47 - HG2 GLN 64 far 0 89 0 - 7.6-9.1
Violated in 20 structures by 3.49 A.
Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A):
1 out of 2 assignments used, quality = 1.00:
* H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.7-2.5 907=100, 908/1.8=70...(15)
H LEU 62 - HG2 GLN 64 far 0 95 0 - 4.5-5.0
Violated in 0 structures by 0.00 A.
Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.59 A):
1 out of 1 assignment used, quality = 1.00:
* H LEU 65 + HG2 GLN 64 OK 100 100 100 100 2.9-3.7 939=90, 931/3.0=81...(9)
Violated in 0 structures by 0.00 A.
Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A):
1 out of 6 assignments used, quality = 0.89:
H TRP 72 + QB GLN 71 OK 89 91 100 98 2.9-3.1 4.0=70, 225/275=55...(7)
H TRP 72 - QB GLU 67 far 0 68 0 - 6.4-7.5
QE PHE 47 - QB GLU 67 far 0 46 0 - 6.5-7.3
QE PHE 47 - HB3 GLN 64 far 0 78 0 - 7.7-9.3
QE PHE 47 - QB GLN 71 far 0 65 0 - 7.8-8.2
HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 9.6-9.8
Violated in 0 structures by 0.00 A.
Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A):
0 out of 1 assignment used, quality = 0.00:
QE PHE 47 - HB2 GLN 64 far 0 78 0 - 6.4-8.1
Violated in 20 structures by 2.59 A.
Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A):
1 out of 2 assignments used, quality = 1.00:
* H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.7-3.2 909=100, 2347/1.8=74...(11)
H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.8-6.6
Violated in 0 structures by 0.00 A.
Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A):
1 out of 1 assignment used, quality = 1.00:
* H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.6-3.1 931=97, 2348/1.8=72...(6)
Violated in 0 structures by 0.00 A.
Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.53 A):
1 out of 6 assignments used, quality = 1.00:
* H GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-2.9 2.9=100
H LEU 62 - HA TYR 52 far 0 62 0 - 6.9-7.1
H LEU 62 - HA GLN 64 far 0 95 0 - 7.0-7.2
H LEU 93 - HA TYR 352 far 0 71 0 - 8.2-8.5
H GLN 64 - HA TYR 52 far 0 70 0 - 8.5-9.0
HE1 HIS 51 - HA TYR 52 far 0 43 0 - 9.4-9.6
Violated in 0 structures by 0.00 A.
Peak 2346 from c13no.peaks (8.63, 4.12, 59.24 ppm; 4.10 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 65 + HA GLN 64 OK 100 100 100 100 3.5-3.5 3.6=100
H LEU 65 - HA TYR 52 far 0 70 0 - 7.7-8.5
Violated in 0 structures by 0.00 A.
Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A):
1 out of 8 assignments used, quality = 1.00:
* H GLN 64 + HB3 GLN 64 OK 100 100 100 100 3.4-3.5 910=97, 909/1.8=83...(11)
H GLN 64 - QB GLU 67 far 0 67 0 - 4.7-5.3
H LEU 62 - HB2 GLU 60 far 0 49 0 - 5.0-5.2
H GLN 64 - HB2 GLU 60 far 0 56 0 - 6.2-6.7
H LEU 45 - QB GLN 71 far 0 65 0 - 6.8-7.5
H LEU 62 - HB3 GLN 64 far 0 95 0 - 7.3-7.5
H LEU 62 - QB GLU 67 far 0 60 0 - 8.2-8.6
H LEU 45 - QB GLU 67 far 0 46 0 - 9.8-12.1
Violated in 0 structures by 0.00 A.
Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.27 A increased from 3.60 A):
1 out of 5 assignments used, quality = 1.00:
H LEU 65 + HB3 GLN 64 OK 100 100 100 100 3.9-4.3 4.3=99, 931/1.8=91...(6)
H LEU 65 - QB GLU 67 poor 13 67 20 - 4.5-5.1
H LEU 65 - HB2 GLU 60 far 0 56 0 - 7.7-8.3
HE ARG 44 - QB GLN 71 far 0 91 0 - 8.7-10.1
H LEU 65 - QB GLN 71 far 0 90 0 - 9.4-10.1
Violated in 0 structures by 0.00 A.
Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A):
1 out of 2 assignments used, quality = 0.86:
* HA ALA 61 + HG3 GLN 64 OK 86 95 98 93 2.9-3.7 2329/1.8=55...(5)
HB THR 56 - HG3 GLN 64 far 0 95 0 - 7.4-8.1
Violated in 0 structures by 0.00 A.
Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A):
1 out of 2 assignments used, quality = 1.00:
* H GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.6-3.3 908=100, 907/1.8=77...(15)
H LEU 62 - HG3 GLN 64 far 0 99 0 - 5.1-6.3
Violated in 0 structures by 0.00 A.
Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.54 A increased from 4.27 A):
1 out of 1 assignment used, quality = 1.00:
H LEU 65 + HG3 GLN 64 OK 100 100 100 100 3.7-4.5 939/1.8=80, 931/3.0=79...(6)
Violated in 0 structures by 0.00 A.
Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A):
1 out of 2 assignments used, quality = 1.00:
* HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.5-3.6 3.4=100
H PHE 50 - HG3 GLN 64 far 0 85 0 - 8.6-11.2
Violated in 0 structures by 0.00 A.
Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A):
0 out of 1 assignment used, quality = 0.00:
QE PHE 47 - HG3 GLN 64 far 0 63 0 - 8.5-9.6
Violated in 20 structures by 4.48 A.
Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A):
2 out of 6 assignments used, quality = 0.99:
* HA LEU 62 + HB3 LEU 65 OK 96 97 100 100 3.5-3.9 2368/3.2=68, 203/933=59...(12)
HA ARG 66 + HB3 LEU 65 OK 83 99 85 99 3.9-5.6 3.0/943=71, 3.5/954=39...(13)
HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 6.7-9.9
HA LEU 84 - HB3 LEU 365 far 0 60 0 - 7.9-11.5
HA GLU 113 - HB3 LEU 365 far 0 99 0 - 8.9-10.0
HA3 GLY 94 - HB3 LEU 365 far 0 100 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A):
2 out of 5 assignments used, quality = 1.00:
* HA LEU 62 + HB2 LEU 65 OK 100 100 100 100 2.0-2.3 2368/3.2=65, 203/930=58...(13)
HA ARG 66 + HB2 LEU 65 OK 87 89 100 98 4.3-4.6 ~943=46, 3845/3146=35...(14)
HD3 PRO 112 - HB2 LEU 365 far 0 76 0 - 7.3-8.6
HA GLU 113 - HB2 LEU 365 far 0 92 0 - 8.1-8.5
HA LEU 84 - HB2 LEU 365 far 0 83 0 - 9.2-10.6
Violated in 0 structures by 0.00 A.
Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A):
1 out of 4 assignments used, quality = 1.00:
* HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.6-3.1 3.2=100
HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 5.7-7.6
HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 6.8-7.9
HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 8.9-11.0
Violated in 0 structures by 0.00 A.
Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A):
1 out of 8 assignments used, quality = 1.00:
* HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-2.1 3.2=100
HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 5.8-7.0
QB ARG 46 - QD1 LEU 65 far 0 81 0 - 6.5-8.4
HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 8.1-10.2
HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 8.3-9.0
HB VAL 104 - QD1 LEU 365 far 0 83 0 - 9.6-10.3
HG LEU 118 - QD1 LEU 365 far 0 97 0 - 9.9-10.4
HB3 GLU 81 - QD1 LEU 365 far 0 99 0 - 9.9-13.0
Violated in 0 structures by 0.00 A.
Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A):
1 out of 5 assignments used, quality = 1.00:
* HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.9-2.7 1.8/2370=76, 2.6/281=75...(13)
HB2 PHE 47 - QD2 LEU 65 far 2 89 3 - 4.4-5.3
QD ARG 46 - QD2 LEU 65 far 0 100 0 - 7.8-8.7
HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 9.5-10.5
HD3 PRO 97 - QD2 LEU 365 far 0 83 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A):
2 out of 4 assignments used, quality = 0.90:
HB3 PHE 92 + QD2 LEU 365 OK 76 76 100 100 3.2-3.8 3.0/3229=58, 3233/2.1=55...(15)
HB2 PHE 92 + QD2 LEU 365 OK 60 63 95 100 3.8-4.7 3.0/3229=58, ~8285=52...(15)
HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.4-7.4
HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 7.2-8.2
Violated in 0 structures by 0.00 A.
Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A):
1 out of 3 assignments used, quality = 0.99:
* QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.9-2.4 2261=89, 2374/2.1=57...(23)
QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 6.7-9.2
QD1 LEU 73 - QD1 LEU 365 far 0 95 0 - 9.8-11.9
Violated in 0 structures by 0.00 A.
Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A):
1 out of 5 assignments used, quality = 0.99:
* HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100
QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 5.4-6.9
QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 6.3-6.9
QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 6.4-8.3
QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 8.0-10.0
Violated in 0 structures by 0.00 A.
Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A):
1 out of 5 assignments used, quality = 1.00:
* QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100
QD1 LEU 87 - HG LEU 365 far 0 92 0 - 4.7-7.7
QD2 LEU 89 - HG LEU 365 far 0 89 0 - 6.0-9.2
QD1 LEU 84 - HG LEU 365 far 0 92 0 - 8.7-11.3
QD2 LEU 45 - HG LEU 65 far 0 71 0 - 9.6-11.8
Violated in 0 structures by 0.00 A.
Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A):
1 out of 4 assignments used, quality = 0.94:
QG1 VAL 88 + HB3 LEU 365 OK 94 96 100 99 1.8-4.3 2365/1.8=74, 8282/3.2=61...(7)
QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 8.9-12.0
QD1 LEU 93 - HB3 LEU 365 far 0 90 0 - 9.0-10.3
QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 9.8-15.2
Violated in 3 structures by 0.04 A.
Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.01 A):
1 out of 2 assignments used, quality = 0.85:
QG1 VAL 88 + HB2 LEU 365 OK 85 87 100 98 2.2-3.2 2364/1.8=75, 8282/3.2=60...(5)
QD1 LEU 93 - HB2 LEU 365 far 0 97 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 2.8-3.3 2261/3.2=88, 2367/1.8=79...(13)
QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 7.9-9.6
Violated in 0 structures by 0.00 A.
Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A):
1 out of 2 assignments used, quality = 0.98:
* QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 3.6-4.2 2261/3.2=87, 2366/1.8=80...(10)
QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 6.8-9.6
Violated in 0 structures by 0.00 A.
Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A):
1 out of 9 assignments used, quality = 0.98:
* HA LEU 62 + QD1 LEU 65 OK 98 99 100 100 1.9-2.5 779/2361=55, 203/936=47...(19)
HA ARG 66 - QD1 LEU 65 far 14 97 15 - 3.9-5.9
HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 5.5-7.5
HA GLU 113 - QD1 LEU 365 far 0 98 0 - 6.6-7.3
HA3 GLY 94 - QD1 LEU 365 far 0 100 0 - 6.7-7.5
HA LEU 84 - QD1 LEU 365 far 0 68 0 - 7.9-9.8
HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.3-9.4
HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 8.7-9.8
HA LEU 45 - QD1 LEU 65 far 0 68 0 - 9.8-10.9
Violated in 0 structures by 0.00 A.
Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.63 A increased from 4.11 A):
2 out of 6 assignments used, quality = 0.96:
* HA LEU 62 + QD2 LEU 65 OK 94 95 100 100 4.4-4.7 2368/2.1=89, 2380/2.1=61...(13)
HA ARG 66 + QD2 LEU 65 OK 22 99 23 99 4.5-5.4 3.0/947=64, ~946=47...(13)
HA3 GLY 94 - QD2 LEU 365 far 0 99 0 - 6.1-6.6
HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 6.9-7.8
HA GLU 113 - QD2 LEU 365 far 0 100 0 - 8.8-9.3
HD2 PRO 97 - QD2 LEU 365 far 0 73 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.0-3.0 1.8/2359=73, 2.6/281=73...(12)
HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 5.1-5.9
HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 8.8-10.2
Violated in 0 structures by 0.00 A.
Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A):
1 out of 4 assignments used, quality = 0.78:
* HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 1.9-2.2 3.2=100
HB3 LEU 62 - QD2 LEU 65 far 0 95 0 - 6.1-6.7
HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 7.1-7.9
HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 9.5-10.6
Violated in 0 structures by 0.00 A.
Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A):
1 out of 5 assignments used, quality = 0.96:
* HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100
QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 4.9-5.9
QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 6.0-6.7
QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 7.9-8.7
QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 8.0-8.8
Violated in 0 structures by 0.00 A.
Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A):
1 out of 6 assignments used, quality = 1.00:
* QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.0 2.1=100
QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 4.2-5.2
QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 5.8-6.8
QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.6-8.6
QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 8.3-8.8
QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 9.3-10.0
Violated in 0 structures by 0.00 A.
Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 4.28 A increased from 3.81 A):
1 out of 4 assignments used, quality = 1.00:
* QD2 LEU 62 + QD2 LEU 65 OK 100 100 100 100 3.8-4.2 2261/2.1=88, 2375/2.1=56...(14)
QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 6.5-7.8
HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 9.0-9.7
QD1 LEU 73 - QD2 LEU 365 far 0 99 0 - 9.6-10.8
Violated in 4 structures by 0.02 A.
Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.78 A increased from 4.50 A):
1 out of 2 assignments used, quality = 0.98:
* QD2 LEU 62 + HG LEU 65 OK 98 98 100 100 3.0-4.8 2261/2.1=94, 2374/2.1=79...(10)
QD1 LEU 73 - HG LEU 65 far 0 100 0 - 6.8-10.5
Violated in 1 structures by 0.00 A.
Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100
HB3 LEU 89 - HG LEU 365 far 0 97 0 - 7.3-10.4
HB3 LEU 93 - HG LEU 365 far 0 71 0 - 8.2-11.1
Violated in 0 structures by 0.00 A.
Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.4-2.8 3.0=100
HB2 LEU 93 - HG LEU 365 far 0 81 0 - 7.0-9.9
QB ARG 70 - HG LEU 65 far 0 65 0 - 7.0-9.4
QB ARG 46 - HG LEU 65 far 0 65 0 - 7.2-9.4
Violated in 0 structures by 0.00 A.
Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.79 A):
1 out of 1 assignment used, quality = 0.94:
* QD1 LEU 68 + HA LEU 65 OK 94 97 100 96 1.8-3.7 2485=95, 306/2386=20...(4)
Violated in 0 structures by 0.00 A.
Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A):
1 out of 1 assignment used, quality = 0.89:
* HA PHE 47 + QD2 LEU 65 OK 89 100 100 89 3.2-3.9 3.7/2404=69, 5.6/319=43...(4)
Violated in 0 structures by 0.00 A.
Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A):
1 out of 5 assignments used, quality = 0.95:
* HA LEU 62 + HG LEU 65 OK 95 95 100 100 3.1-4.5 2368/2.1=97, 2369/2.1=72...(11)
HA ARG 66 - HG LEU 65 far 15 99 15 - 3.1-6.5
HD3 PRO 112 - HG LEU 365 far 0 96 0 - 7.3-10.2
HA3 GLY 94 - HG LEU 365 far 0 99 0 - 7.7-9.8
HA GLU 113 - HG LEU 365 far 0 100 0 - 8.5-10.6
Violated in 0 structures by 0.00 A.
Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A):
2 out of 6 assignments used, quality = 1.00:
* QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.8-4.6 315=97, 2.2/302=84...(18)
H GLU 67 + HB3 LEU 65 OK 78 93 85 99 4.8-5.5 209/943=70, 954=62...(8)
HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 9.5-12.3
H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.6-11.3
HZ2 TRP 72 - HB3 LEU 365 far 0 98 0 - 9.7-13.4
HH2 TRP 72 - HB3 LEU 365 far 0 73 0 - 9.9-13.4
Violated in 0 structures by 0.00 A.
Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A):
1 out of 1 assignment used, quality = 0.95:
* H LEU 65 + HB3 LEU 65 OK 95 95 100 100 2.7-3.6 933=95, 930/1.8=82...(16)
Violated in 0 structures by 0.00 A.
Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A):
2 out of 2 assignments used, quality = 1.00:
H GLU 67 + HB2 LEU 65 OK 98 99 100 99 4.6-4.9 954/1.8=69, 209/4.7=68...(7)
* QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 3.6-4.5 315/1.8=93, 319/3.2=83...(16)
Violated in 0 structures by 0.00 A.
Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A):
1 out of 1 assignment used, quality = 0.95:
* H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.2-2.3 930=94, 933/1.8=75...(15)
Violated in 0 structures by 0.00 A.
Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A):
0 out of 1 assignment used, quality = 0.00:
QD PHE 92 - HA LEU 365 far 0 81 0 - 6.9-7.5
Violated in 20 structures by 2.19 A.
Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A):
1 out of 1 assignment used, quality = 0.98:
* QD PHE 47 + HA LEU 65 OK 98 98 100 100 2.0-3.5 102=74, 2404/793=71...(10)
Violated in 0 structures by 0.00 A.
Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.59 A):
2 out of 3 assignments used, quality = 1.00:
* QE PHE 47 + HA LEU 65 OK 100 100 100 100 2.7-4.3 2.2/2386=75, 315/3.0=75...(8)
H GLU 67 + HA LEU 65 OK 79 83 100 96 3.7-4.5 210/3.6=63, 952/4.9=44...(8)
H TRP 72 - HA LEU 65 far 0 78 0 - 8.5-9.3
Violated in 0 structures by 0.00 A.
Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A):
2 out of 2 assignments used, quality = 0.94:
* H LEU 65 + HA LEU 65 OK 76 76 100 100 2.8-2.9 3.0=100
H ARG 66 + HA LEU 65 OK 73 73 100 100 3.6-3.6 3.6=100
Violated in 0 structures by 0.00 A.
Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A):
2 out of 3 assignments used, quality = 1.00:
H GLN 64 + HB2 LEU 65 OK 99 99 100 100 4.2-4.4 201/930=91, 2390/1.8=78...(7)
* H LEU 62 + HB2 LEU 65 OK 90 90 100 100 4.2-4.8 887/3.2=71, 2313/2366=66...(12)
H LEU 93 - HB2 LEU 365 far 0 100 0 - 7.2-7.6
Violated in 0 structures by 0.00 A.
Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A):
1 out of 3 assignments used, quality = 0.99:
H GLN 64 + HB3 LEU 65 OK 99 99 100 100 4.9-5.9 201/933=91, 208/943=74...(7)
H LEU 62 - HB3 LEU 65 far 14 90 15 - 5.2-6.4
H LEU 93 - HB3 LEU 365 far 0 100 0 - 6.7-7.7
Violated in 17 structures by 0.33 A.
Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A):
1 out of 3 assignments used, quality = 1.00:
* QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.7-4.3 319/2.1=99, 2397/2.1=93...(14)
H GLU 67 - HG LEU 65 far 14 83 18 - 4.7-7.1
H TRP 72 - HG LEU 65 far 0 78 0 - 9.1-11.4
Violated in 0 structures by 0.00 A.
Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.50 A increased from 5.42 A):
2 out of 4 assignments used, quality = 0.94:
H GLN 64 + HG LEU 65 OK 76 99 78 99 4.8-6.7 181/2393=85, 2390/3.0=70...(6)
H LEU 62 + HG LEU 65 OK 75 90 83 100 5.1-6.8 887/2.1=84, 3.0/2380=74...(11)
H LEU 93 - HG LEU 365 far 10 100 10 - 5.1-7.8
HE1 HIS 51 - HG LEU 65 far 0 78 0 - 10.0-12.1
Violated in 5 structures by 0.08 A.
Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A):
1 out of 1 assignment used, quality = 0.89:
* H LEU 65 + HG LEU 65 OK 89 89 100 100 2.7-4.3 2400/2.1=77, 935=77...(15)
Violated in 4 structures by 0.02 A.
Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A):
1 out of 5 assignments used, quality = 1.00:
HA PHE 92 + QD1 LEU 365 OK 100 100 100 100 1.9-2.4 3230=95, 3229/2.1=43...(19)
HA GLN 91 - QD1 LEU 365 far 0 85 0 - 4.4-5.5
HA PRO 112 - QD1 LEU 365 far 0 98 0 - 4.5-5.9
HA ARG 46 - QD1 LEU 65 far 0 99 0 - 7.5-9.5
HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 8.1-10.5
Violated in 0 structures by 0.00 A.
Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.58 A):
1 out of 3 assignments used, quality = 0.92:
QD PHE 92 + QD1 LEU 365 OK 92 92 100 100 2.7-3.3 149=52, 2.7/8285=48...(19)
H LEU 96 - QD1 LEU 365 far 0 100 0 - 6.0-6.7
HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 8.5-9.6
Violated in 0 structures by 0.00 A.
Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A):
1 out of 3 assignments used, quality = 1.00:
* QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.3-3.8 284=100, 281/2.1=79...(14)
QE PHE 92 - QD1 LEU 365 far 0 76 0 - 4.5-5.1
HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 6.6-8.5
Violated in 2 structures by 0.00 A.
Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.29 A increased from 4.04 A):
1 out of 4 assignments used, quality = 1.00:
* QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 2.7-4.2 319/2.1=87, 317/2.1=74...(17)
H GLU 67 - QD1 LEU 65 far 0 83 0 - 5.4-6.1
HZ2 TRP 72 - QD1 LEU 365 far 0 100 0 - 8.4-10.6
H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.5-10.7
Violated in 2 structures by 0.01 A.
Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.97 A increased from 4.18 A):
1 out of 1 assignment used, quality = 0.98:
QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 4.0-5.0 2404/2.1=97, 2.2/2397=88...(13)
Violated in 4 structures by 0.01 A.
Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A):
3 out of 4 assignments used, quality = 1.00:
* H LEU 62 + QD1 LEU 65 OK 90 90 100 100 3.3-4.5 887=71, 3.0/2368=70...(16)
H LEU 93 + QD1 LEU 365 OK 90 100 90 100 4.1-5.2 3.6/2394=69, 440/8289=61...(10)
H GLN 64 + QD1 LEU 65 OK 82 99 85 97 3.5-5.8 201/936=65, 208/946=45...(8)
HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 8.7-10.3
Violated in 0 structures by 0.00 A.
Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A):
1 out of 1 assignment used, quality = 0.89:
* H LEU 65 + QD1 LEU 65 OK 89 89 100 100 1.9-4.1 936=88, 2393/2.1=64...(15)
Violated in 3 structures by 0.02 A.
Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A):
1 out of 1 assignment used, quality = 0.99:
H PHE 92 + QD1 LEU 365 OK 99 99 100 100 2.0-3.9 1170=79, 2.9/2394=75...(18)
Violated in 1 structures by 0.02 A.
Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.92 A increased from 4.15 A):
1 out of 2 assignments used, quality = 0.92:
QD PHE 92 + QD2 LEU 365 OK 92 92 100 100 4.4-4.8 2395/2.1=98, 3.7/3229=66...(14)
H LEU 96 - QD2 LEU 365 far 0 100 0 - 6.5-6.9
Violated in 0 structures by 0.00 A.
Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A):
1 out of 3 assignments used, quality = 1.00:
* QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.1-3.1 281=100, 284/2.1=76...(15)
QE PHE 92 - QD2 LEU 365 far 0 76 0 - 6.3-6.6
HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 6.6-7.7
Violated in 0 structures by 0.00 A.
Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A):
1 out of 1 assignment used, quality = 0.98:
* QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 2.2-2.9 303=82, 2.2/319=68...(15)
Violated in 0 structures by 0.00 A.
Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.76 A):
1 out of 5 assignments used, quality = 1.00:
* QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.8-2.2 319=100, 2.2/2404=70...(18)
H GLU 67 - QD2 LEU 65 far 0 83 0 - 5.4-6.1
H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.3-8.8
HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 8.9-9.9
HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.50 A increased from 5.39 A):
1 out of 4 assignments used, quality = 0.90:
* H HIS 51 + QD2 LEU 65 OK 90 90 100 100 4.8-5.5 4.7/281=78, 4.4/2370=77...(7)
H GLU 90 - QD2 LEU 365 far 5 99 5 - 6.0-6.7
H ALA 63 - QD2 LEU 65 far 0 95 0 - 6.3-6.9
H GLU 90 - QD2 LEU 65 far 0 99 0 - 9.8-10.8
Violated in 0 structures by 0.00 A.
Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.45 A increased from 5.13 A):
2 out of 5 assignments used, quality = 1.00:
H LEU 93 + QD2 LEU 365 OK 99 100 100 100 4.7-5.4 3.6/3229=79, 421/1171=76...(7)
H GLN 64 + QD2 LEU 65 OK 65 100 65 99 4.9-6.3 181/2408=84, 2390/3.2=66...(7)
H LEU 62 - QD2 LEU 65 far 15 98 15 - 5.9-6.3
HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 8.0-8.7
H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.6-9.0
Violated in 0 structures by 0.00 A.
Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.32 A increased from 4.06 A):
1 out of 3 assignments used, quality = 0.89:
* H LEU 65 + QD2 LEU 65 OK 89 89 100 100 3.0-4.3 937=82, 2400/2.1=81...(14)
HE ARG 44 - QD2 LEU 365 far 0 95 0 - 9.6-12.5
HE ARG 44 - QD2 LEU 65 far 0 95 0 - 10.0-11.1
Violated in 2 structures by 0.00 A.
Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.20 A):
1 out of 1 assignment used, quality = 0.99:
H PHE 92 + QD2 LEU 365 OK 99 99 100 100 2.9-3.4 1171=99, 2401/2.1=95...(16)
Violated in 0 structures by 0.00 A.
Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A):
1 out of 3 assignments used, quality = 1.00:
* QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100
HG2 GLN 91 - QG ARG 366 far 0 83 0 - 8.1-8.8
HB2 LYS 80 - QG ARG 366 far 0 92 0 - 9.0-11.0
Violated in 0 structures by 0.00 A.
Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.20 A):
1 out of 2 assignments used, quality = 1.00:
QG2 VAL 88 + QG ARG 366 OK 100 100 100 100 3.7-4.3 3144=98, 3145/2.1=92...(15)
Violated in 1 structures by 0.00 A.
Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A):
1 out of 3 assignments used, quality = 1.00:
QG1 VAL 88 + QG ARG 366 OK 100 100 100 100 4.0-4.5 3147/2.1=98, 2.1/2411=83...(15)
QD2 LEU 86 - QG ARG 366 far 0 92 0 - 8.2-9.1
Violated in 0 structures by 0.00 A.
Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.50 A increased from 5.28 A):
1 out of 5 assignments used, quality = 0.99:
QD1 LEU 65 + QG ARG 66 OK 99 100 100 99 5.1-5.5 946/942=81, 8282/8198=62...(8)
QD1 LEU 87 - QG ARG 366 far 0 96 0 - 6.1-6.5
QD1 LEU 84 - QG ARG 366 far 0 96 0 - 6.7-7.7
QD2 LEU 89 - QG ARG 366 far 0 93 0 - 8.5-9.5
Violated in 0 structures by 0.00 A.
Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100
HB3 PHE 92 - QG ARG 366 far 0 97 0 - 7.1-7.6
HB3 PHE 47 - QG ARG 66 far 0 99 0 - 7.7-9.4
Violated in 0 structures by 0.00 A.
Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A):
1 out of 3 assignments used, quality = 1.00:
* HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100
HA CYS 69 - QG ARG 66 far 0 73 0 - 7.2-7.9
HB2 PHE 92 - QG ARG 366 far 0 97 0 - 7.6-8.5
Violated in 0 structures by 0.00 A.
Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A):
2 out of 5 assignments used, quality = 1.00:
* HA ARG 66 + QG ARG 66 OK 100 100 100 100 3.3-3.4 3.4=100
HA LEU 62 + QG ARG 66 OK 47 78 95 63 4.3-4.8 2368/2413=30, 211/942=29...(4)
HA GLU 113 - QG ARG 366 far 0 100 0 - 7.7-8.7
HD3 PRO 112 - QG ARG 366 far 0 100 0 - 7.9-8.6
HA LYS 80 - QG ARG 366 far 0 95 0 - 10.0-11.4
Violated in 0 structures by 0.00 A.
Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A):
3 out of 3 assignments used, quality = 1.00:
* HA ALA 63 + QG ARG 66 OK 98 100 100 98 2.1-2.8 2422/2.5=76, 2319/942=70...(4)
HA GLN 64 + QG ARG 66 OK 58 76 100 77 4.0-4.4 214/953=49, 2453/2459=23...(5)
HA GLU 85 + QG ARG 366 OK 45 73 98 63 4.9-5.5 3151/2411=37...(5)
Violated in 0 structures by 0.00 A.
Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A):
1 out of 5 assignments used, quality = 1.00:
* QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-3.0 3.3=100
HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 9.2-9.9
HB2 LYS 80 - HD2 ARG 378 far 0 60 0 - 9.2-10.7
HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 9.5-12.7
QB ARG 66 - HD2 ARG 378 far 0 70 0 - 9.7-10.9
Violated in 0 structures by 0.00 A.
Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A):
1 out of 5 assignments used, quality = 1.00:
* QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100
QG ARG 74 - HD2 ARG 78 far 0 68 0 - 5.5-7.3
QB ALA 43 - HD2 ARG 78 far 0 58 0 - 8.3-9.7
HG2 LYS 80 - HD2 ARG 378 far 0 35 0 - 9.1-11.9
Violated in 0 structures by 0.00 A.
Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A):
1 out of 5 assignments used, quality = 0.94:
* HA ALA 63 + HD3 ARG 66 OK 94 100 100 94 1.9-4.2 2422/1.8=81...(4)
HA GLU 85 - HD3 ARG 366 lone 6 60 53 20 4.8-6.5 2418/2.5=15, ~2803=2...(4)
HA GLN 64 - HD3 ARG 66 far 0 87 0 - 5.6-7.3
HA ARG 74 - HD2 ARG 78 far 0 34 0 - 6.1-7.8
HA GLU 85 - HD2 ARG 78 far 0 35 0 - 8.1-9.0
Violated in 0 structures by 0.00 A.
Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.83 A):
1 out of 5 assignments used, quality = 0.92:
* HA ALA 63 + HD2 ARG 66 OK 92 100 100 92 2.2-4.2 2421/1.8=73, 2319/940=50...(4)
HA GLU 85 - HD2 ARG 366 poor 20 60 33 - 4.8-6.0
HA GLN 64 - HD2 ARG 66 far 2 87 3 - 5.1-7.1
HA ARG 74 - HD2 ARG 78 far 0 32 0 - 6.1-7.8
HA GLU 85 - HD2 ARG 78 far 0 34 0 - 8.1-9.0
Violated in 0 structures by 0.00 A.
Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A):
1 out of 5 assignments used, quality = 1.00:
* QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.6 3.3=100
HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 9.2-9.9
HB2 LYS 80 - HD2 ARG 378 far 0 57 0 - 9.2-10.7
QB ARG 66 - HD2 ARG 378 far 0 68 0 - 9.7-10.9
HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 9.8-13.1
Violated in 0 structures by 0.00 A.
Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A):
1 out of 7 assignments used, quality = 1.00:
* QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100
QG ARG 74 - HD2 ARG 78 far 0 66 0 - 5.5-7.3
QB ALA 43 - HD2 ARG 78 far 0 56 0 - 8.3-9.7
HG2 LYS 80 - HD2 ARG 378 far 0 34 0 - 9.1-11.9
QB ALA 43 - HD2 ARG 66 far 0 90 0 - 9.1-11.9
QG ARG 74 - HD2 ARG 66 far 0 99 0 - 9.9-13.0
Violated in 0 structures by 0.00 A.
Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A):
1 out of 3 assignments used, quality = 1.00:
QG2 VAL 88 + QB ARG 366 OK 100 100 100 100 2.0-2.9 3145=94, 2.1/3147=82...(17)
QG1 VAL 119 - QB ARG 366 far 0 78 0 - 9.9-11.4
Violated in 0 structures by 0.00 A.
Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A):
1 out of 4 assignments used, quality = 1.00:
QG1 VAL 88 + QB ARG 366 OK 100 100 100 100 2.5-3.3 3147=100, 2.1/3145=80...(19)
QD2 LEU 86 - QB ARG 366 far 0 92 0 - 6.6-7.4
QD2 LEU 86 - QB ARG 66 far 0 92 0 - 9.2-12.5
Violated in 0 structures by 0.00 A.
Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 5.24 A increased from 4.41 A):
2 out of 5 assignments used, quality = 1.00:
QD1 LEU 65 + QB ARG 66 OK 100 100 100 100 3.8-5.6 8282/3147=89, 946/941=84...(12)
QD1 LEU 87 + QB ARG 366 OK 89 96 100 93 4.8-5.2 2431/2.5=90, 3098/2448=32
QD1 LEU 84 - QB ARG 366 far 2 96 3 - 5.7-6.3
QD2 LEU 89 - QB ARG 366 far 0 93 0 - 7.4-8.2
Violated in 0 structures by 0.00 A.
Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A):
1 out of 4 assignments used, quality = 1.00:
* HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-3.0 3.3=100
HB3 PHE 92 - QB ARG 366 far 0 97 0 - 6.0-7.3
HB3 PHE 47 - QB ARG 66 far 0 99 0 - 7.7-9.3
HD2 ARG 78 - QB ARG 366 far 0 78 0 - 9.7-10.9
Violated in 0 structures by 0.00 A.
Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A):
1 out of 4 assignments used, quality = 1.00:
QG2 VAL 88 + HA ARG 366 OK 100 100 100 100 1.6-1.8 8234=99, 3145/2.5=64...(17)
QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.1-7.3
QG2 VAL 88 - HA GLU 113 far 0 57 0 - 7.7-8.1
Violated in 0 structures by 0.00 A.
Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A):
1 out of 9 assignments used, quality = 1.00:
QG1 VAL 88 + HA ARG 366 OK 100 100 100 100 2.6-3.6 2.1/8234=92, 3147/2.5=83...(19)
QG1 VAL 88 - HA GLU 113 far 0 58 0 - 5.6-6.0
QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.5-6.7
QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.5-7.7
QD2 LEU 86 - HA ARG 366 far 0 92 0 - 7.5-8.7
QD2 LEU 86 - HA GLU 113 far 0 48 0 - 8.1-8.9
QD2 LEU 86 - HA ARG 66 far 0 92 0 - 8.8-12.4
QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.5-9.9
Violated in 0 structures by 0.00 A.
Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 4.24 A increased from 3.99 A):
1 out of 8 assignments used, quality = 0.88:
QD1 LEU 87 + HA ARG 366 OK 88 96 100 92 4.0-4.3 3117/8248=53, 8273=44...(7)
QD1 LEU 65 - HA ARG 66 far 15 100 15 - 3.9-5.9
QD2 LEU 89 - HA GLU 113 far 0 49 0 - 5.7-6.0
QD1 LEU 84 - HA ARG 366 far 0 96 0 - 5.8-6.9
QD1 LEU 65 - HA GLU 413 far 0 58 0 - 6.6-7.3
QD2 LEU 89 - HA ARG 366 far 0 93 0 - 8.3-9.1
QD1 LEU 87 - HA GLU 113 far 0 51 0 - 10.0-10.4
Violated in 1 structures by 0.00 A.
Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 67 + QG ARG 66 OK 100 100 100 100 1.9-2.4 4.8=100
QE PHE 47 - QG ARG 66 far 0 87 0 - 5.8-6.2
Violated in 0 structures by 0.00 A.
Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A):
0 out of 1 assignment used, quality = 0.00:
HE22 GLN 64 - HD3 ARG 66 far 0 89 0 - 8.1-11.5
Violated in 20 structures by 4.62 A.
Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A):
1 out of 3 assignments used, quality = 0.98:
* H GLU 67 + HD3 ARG 66 OK 98 98 100 100 4.4-5.1 953/2.5=93, 952/3.3=91...(12)
QE PHE 47 - HD3 ARG 66 far 0 63 0 - 7.9-8.4
HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 8.8-10.0
Violated in 0 structures by 0.00 A.
Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A):
0 out of 1 assignment used, quality = 0.00:
HE22 GLN 64 - HD2 ARG 66 far 0 89 0 - 8.1-10.7
Violated in 20 structures by 3.79 A.
Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.48 A):
1 out of 4 assignments used, quality = 1.00:
* H GLU 67 + HD2 ARG 66 OK 100 100 100 100 3.1-4.9 953/2.5=95, 952/3.3=93...(13)
HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 7.3-8.3
QE PHE 47 - HD2 ARG 66 far 0 76 0 - 7.4-8.0
HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 8.8-10.0
Violated in 0 structures by 0.00 A.
Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A):
1 out of 4 assignments used, quality = 1.00:
* H GLU 67 + QB ARG 66 OK 100 100 100 100 3.3-3.6 952=98, 209/941=69...(14)
QE PHE 47 - QB ARG 66 far 0 76 0 - 4.9-5.3
HZ2 TRP 72 - QB ARG 366 far 0 65 0 - 9.1-9.8
HH2 TRP 72 - QB ARG 366 far 0 99 0 - 10.0-10.6
Violated in 0 structures by 0.00 A.
Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A):
2 out of 5 assignments used, quality = 1.00:
* H GLU 67 + HA ARG 66 OK 100 100 100 100 3.4-3.5 3.5=100
QE PHE 47 + HA ARG 66 OK 72 76 100 95 3.5-4.2 316/8234=55, 2.2/103=43...(9)
HH2 TRP 72 - HA ARG 66 far 0 99 0 - 9.4-10.1
HZ2 TRP 72 - HA ARG 366 far 0 65 0 - 9.4-10.3
HH2 TRP 72 - HA ARG 366 far 0 99 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 5.05 A increased from 4.75 A):
1 out of 3 assignments used, quality = 1.00:
* H ARG 66 + HD3 ARG 66 OK 100 100 100 100 4.1-4.8 942/2.5=95, 940/1.8=94...(9)
H GLU 81 - HD2 ARG 78 far 0 39 0 - 7.5-8.4
H GLU 81 - HD3 ARG 366 far 0 65 0 - 7.8-10.6
Violated in 0 structures by 0.00 A.
Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A):
0 out of 2 assignments used, quality = 0.00:
H VAL 88 - HD3 ARG 366 far 0 57 0 - 7.9-9.2
H VAL 88 - HD2 ARG 78 far 0 34 0 - 9.0-9.9
Violated in 20 structures by 3.01 A.
Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A):
1 out of 3 assignments used, quality = 0.97:
* H ARG 66 + HD2 ARG 66 OK 97 97 100 100 3.5-4.5 942/2.5=92, 941/3.3=90...(11)
H GLU 81 - HD2 ARG 78 far 0 46 0 - 7.5-8.4
H GLU 81 - HD2 ARG 366 far 0 78 0 - 8.3-10.7
Violated in 0 structures by 0.00 A.
Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A):
1 out of 2 assignments used, quality = 0.97:
* H ARG 66 + QG ARG 66 OK 97 97 100 100 2.0-2.6 942=96, 941/2.1=95...(15)
H GLU 81 - QG ARG 366 far 0 78 0 - 8.0-9.4
Violated in 0 structures by 0.00 A.
Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A):
1 out of 3 assignments used, quality = 0.97:
* H ARG 66 + HA ARG 66 OK 97 97 100 100 2.7-2.8 3.0=100
H ARG 66 - HA GLU 413 far 0 53 0 - 8.5-8.9
H GLU 81 - HA ARG 366 far 0 78 0 - 9.2-11.0
Violated in 0 structures by 0.00 A.
Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A):
2 out of 4 assignments used, quality = 0.77:
H LEU 68 + HA ARG 66 OK 56 99 75 75 4.4-4.8 963/3.5=61, 959/8158=27
* H ALA 116 + HA GLU 113 OK 48 48 100 100 3.3-3.5 3.0/1623=72, 975=65...(12)
H LEU 89 - HA ARG 366 far 0 95 0 - 6.1-6.8
H LEU 89 - HA GLU 113 far 0 50 0 - 8.2-8.6
Violated in 0 structures by 0.00 A.
Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A):
1 out of 2 assignments used, quality = 0.97:
* H ARG 66 + QB ARG 66 OK 97 97 100 100 2.2-2.5 3.4=100
H GLU 81 - QB ARG 366 far 0 78 0 - 7.4-8.8
Violated in 0 structures by 0.00 A.
Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 5.50 A increased from 4.88 A):
1 out of 1 assignment used, quality = 0.56:
H VAL 88 + QB ARG 366 OK 56 57 100 98 5.3-5.7 4.1/3147=88, 4.1/3145=84
Violated in 15 structures by 0.07 A.
Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A):
1 out of 2 assignments used, quality = 1.00:
* HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100
HG2 GLU 85 - HG3 GLU 367 far 0 92 0 - 9.3-10.6
Violated in 0 structures by 0.00 A.
Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A):
1 out of 3 assignments used, quality = 1.00:
* QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-2.4 2.5=100
QB GLN 71 - HG3 GLU 67 far 0 85 0 - 4.3-6.0
HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 5.5-6.1
Violated in 0 structures by 0.00 A.
Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A):
1 out of 3 assignments used, quality = 0.99:
* QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.2-4.5 2457/1.8=82, 2463/2.5=63...(9)
HG LEU 65 - HG3 GLU 67 far 0 100 0 - 8.0-10.3
QD2 LEU 87 - HG3 GLU 367 far 0 71 0 - 9.8-10.9
Violated in 0 structures by 0.00 A.
Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A):
1 out of 3 assignments used, quality = 0.97:
* HG2 GLN 71 + HG3 GLU 67 OK 97 99 100 98 3.2-4.5 3.5/270=69, 2455/1.8=66...(4)
HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 7.4-8.5
HA ARG 44 - HG3 GLU 67 far 0 81 0 - 9.2-11.5
Violated in 1 structures by 0.00 A.
Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.97 A increased from 4.41 A):
1 out of 3 assignments used, quality = 0.98:
* HA GLN 64 + HG3 GLU 67 OK 98 100 100 98 3.8-4.8 2454/1.8=91, 214/2468=53...(4)
HA ALA 63 - HG3 GLU 67 far 0 87 0 - 6.3-8.0
HA ARG 74 - HG3 GLU 67 far 0 95 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A):
1 out of 3 assignments used, quality = 0.94:
* HA GLN 64 + HG2 GLU 67 OK 94 100 100 94 3.0-3.7 2453/1.8=62, 214/950=48...(5)
HA ALA 63 - HG2 GLU 67 far 2 76 3 - 4.8-7.1
HA PHE 50 - HG2 GLU 67 far 0 89 0 - 8.5-11.3
Violated in 0 structures by 0.00 A.
Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 5.05 A increased from 4.25 A):
1 out of 3 assignments used, quality = 0.99:
* HG2 GLN 71 + HG2 GLU 67 OK 99 99 100 100 4.6-5.0 2452/1.8=90, 3.5/2473=76...(4)
HG2 GLN 64 - HG2 GLU 67 far 0 93 0 - 5.9-7.2
HA ARG 44 - HG2 GLU 67 far 0 81 0 - 9.0-11.4
Violated in 1 structures by 0.00 A.
Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.92 A increased from 4.63 A):
1 out of 3 assignments used, quality = 0.88:
QG ARG 66 + HG2 GLU 67 OK 88 89 100 99 3.1-5.0 2462/2.5=93, 953/950=71...(5)
QB ALA 63 - HG2 GLU 67 far 4 71 5 - 4.7-6.7
QG ARG 74 - HG2 GLU 67 far 0 96 0 - 9.0-9.3
Violated in 2 structures by 0.01 A.
Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.96 A):
1 out of 3 assignments used, quality = 0.99:
QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 1.9-5.0 2451/1.8=78, 2.1/2458=68...(9)
HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.5-8.8
QD2 LEU 87 - HG2 GLU 367 far 0 71 0 - 9.4-10.2
Violated in 1 structures by 0.01 A.
Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A):
1 out of 1 assignment used, quality = 0.93:
* QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 99 2.6-5.4 2.1/2457=86, ~2451=65...(5)
Violated in 1 structures by 0.00 A.
Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.50 A increased from 5.00 A):
1 out of 3 assignments used, quality = 0.89:
QG ARG 66 + HG3 GLU 67 OK 89 89 100 100 4.6-5.6 2462/2.5=99, 2456/1.8=93...(5)
QB ALA 63 - HG3 GLU 67 far 2 71 3 - 5.6-7.3
QG ARG 74 - HG3 GLU 67 far 0 96 0 - 7.9-9.0
Violated in 4 structures by 0.01 A.
Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A):
2 out of 7 assignments used, quality = 1.00:
HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.3-2.5 2.5=100
* HG3 GLU 60 + HB2 GLU 60 OK 69 76 100 92 2.2-2.2 3.0=64, 2226/3.0=19...(15)
HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 4.1-5.6
HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 6.3-7.2
HG2 GLU 85 - QB GLU 367 far 0 92 0 - 6.7-8.3
HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.8-7.0
HG3 GLU 60 - QB GLU 67 far 0 81 0 - 9.6-10.4
Violated in 0 structures by 0.00 A.
Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A):
2 out of 10 assignments used, quality = 1.00:
HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.4 2.5=100
* HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100
HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.8-5.7
HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 5.5-6.1
HG3 GLU 85 - QB GLU 367 far 0 100 0 - 7.2-9.1
HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 7.4-8.4
HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 7.6-7.7
QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.2-8.5
HG3 GLU 76 - QB GLU 67 far 0 68 0 - 9.5-13.2
HB VAL 119 - HB2 GLU 360 far 0 91 0 - 9.6-10.9
Violated in 0 structures by 0.00 A.
Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A):
1 out of 8 assignments used, quality = 0.83:
* QG ARG 66 + QB GLU 67 OK 83 89 100 94 2.8-3.6 953/951=48, 2456/2.5=38...(11)
QB ALA 63 - QB GLU 67 far 0 71 0 - 4.4-5.3
QB ALA 63 - HB3 GLN 64 far 0 41 0 - 4.5-4.8
QB ALA 63 - HB2 GLU 60 far 0 66 0 - 4.8-5.3
QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.9-6.4
QG ARG 74 - QB GLU 67 far 0 96 0 - 7.7-8.2
QG ARG 66 - HB2 GLU 60 far 0 84 0 - 9.0-9.8
Violated in 0 structures by 0.00 A.
Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.32 A increased from 4.06 A):
2 out of 8 assignments used, quality = 0.99:
QD2 LEU 68 + QB GLU 67 OK 98 99 100 99 2.4-4.6 2534/4.0=55, 2457/2.5=55...(11)
QD2 LEU 68 + HB3 GLN 64 OK 34 66 83 63 3.6-5.2 2.1/2464=36, ~2497=31, ~2499=16
HG LEU 65 - HB3 GLN 64 far 0 68 0 - 5.0-8.0
HG LEU 65 - QB GLU 67 far 0 100 0 - 6.0-8.1
QG2 VAL 119 - HB2 GLU 360 far 0 95 0 - 7.4-7.8
QD2 LEU 87 - QB GLU 367 far 0 71 0 - 8.6-9.1
HG LEU 65 - HB2 GLU 60 far 0 98 0 - 8.9-11.2
Violated in 0 structures by 0.00 A.
Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A):
2 out of 4 assignments used, quality = 0.82:
QD1 LEU 68 + QB GLU 67 OK 59 100 60 98 3.0-5.5 971/4.0=54, 2.1/2463=54...(9)
* QD1 LEU 68 + HB3 GLN 64 OK 58 67 100 86 2.6-4.0 2497/3.0=45, 2513/4.0=37...(6)
QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 9.3-10.1
Violated in 0 structures by 0.00 A.
Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A):
1 out of 9 assignments used, quality = 0.90:
* QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.9-2.0 2233/1.8=75, 2229/3.0=58...(18)
QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.6-7.2
HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.5-8.2
HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 8.2-8.4
HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 8.7-9.0
HG3 GLN 91 - QB GLU 367 far 0 89 0 - 9.3-10.8
QG2 THR 56 - QB GLU 67 far 0 95 0 - 9.4-9.9
HG3 GLN 91 - HB3 GLN 364 far 0 54 0 - 9.9-12.4
Violated in 0 structures by 0.00 A.
Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A):
2 out of 11 assignments used, quality = 0.92:
HA GLN 64 + QB GLU 67 OK 75 100 100 75 2.5-3.2 2454/2.5=35, 214/951=31...(5)
* HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.3 3.0=100
HA ALA 63 - QB GLU 67 far 0 76 0 - 4.4-5.5
HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.3-6.5
HA PHE 50 - HB3 GLN 64 far 0 54 0 - 6.9-8.2
HA TYR 52 - HB2 GLU 60 far 0 71 0 - 7.4-7.8
HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.9-8.2
HA PHE 50 - QB GLU 67 far 0 89 0 - 8.4-10.7
HA GLN 64 - HB2 GLU 60 far 0 97 0 - 8.6-9.1
HA ARG 74 - QB GLU 67 far 0 99 0 - 8.9-9.4
HA TYR 52 - HB3 GLN 64 far 0 44 0 - 9.0-9.8
Violated in 0 structures by 0.00 A.
Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A):
1 out of 1 assignment used, quality = 1.00:
* HE22 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.9-3.3 268=100, 1.7/270=96...(8)
Violated in 0 structures by 0.00 A.
Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.36 A increased from 4.10 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 67 + HG3 GLU 67 OK 100 100 100 100 4.2-4.3 951/2.5=94, 950/1.8=92...(10)
QE PHE 47 - HG3 GLU 67 far 0 81 0 - 8.0-9.3
Violated in 0 structures by 0.00 A.
Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A):
1 out of 2 assignments used, quality = 1.00:
* HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 1.9-2.5 270=100, 1.7/268=84...(8)
H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.2-11.7
Violated in 0 structures by 0.00 A.
Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.74 A increased from 4.46 A):
1 out of 1 assignment used, quality = 1.00:
* HE22 GLN 71 + HG2 GLU 67 OK 100 100 100 100 4.3-4.8 268/1.8=94, 1.7/2473=93...(8)
Violated in 3 structures by 0.01 A.
Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A):
1 out of 2 assignments used, quality = 0.99:
* H GLU 67 + HG2 GLU 67 OK 99 99 100 100 3.1-3.6 950=99, 951/2.5=87...(9)
QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.7-8.4
Violated in 0 structures by 0.00 A.
Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A):
1 out of 3 assignments used, quality = 1.00:
* HE21 GLN 71 + HG2 GLU 67 OK 100 100 100 100 3.1-3.7 270/1.8=82, 1.7/2471=58...(8)
H GLU 85 - HG2 GLU 367 far 0 99 0 - 9.4-11.0
H ALA 43 - HG2 GLU 67 far 0 99 0 - 9.7-12.4
Violated in 0 structures by 0.00 A.
Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A):
1 out of 3 assignments used, quality = 0.99:
* H GLU 67 + HA GLU 67 OK 99 99 100 100 2.8-2.9 3.0=100
QE PHE 47 - HA GLU 67 far 0 65 0 - 6.9-7.4
H GLU 67 - HA GLU 60 far 0 88 0 - 9.0-9.3
Violated in 0 structures by 0.00 A.
Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A):
1 out of 1 assignment used, quality = 0.99:
H LEU 68 + HG3 GLU 67 OK 99 99 100 100 3.1-4.8 973/2.5=97, 3.6/191=85...(5)
Violated in 0 structures by 0.00 A.
Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A):
1 out of 1 assignment used, quality = 0.83:
H LEU 68 + HG2 GLU 67 OK 83 83 100 100 1.9-4.6 973/2.5=79, 217/950=78...(6)
Violated in 0 structures by 0.00 A.
Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.50 A increased from 5.25 A):
1 out of 1 assignment used, quality = 0.71:
* H LEU 65 + HG2 GLU 67 OK 71 90 98 81 5.2-5.7 3.6/2454=81
Violated in 2 structures by 0.02 A.
Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A):
1 out of 4 assignments used, quality = 1.00:
* H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.2 951=100, 950/2.5=47...(11)
H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.4-5.7
QE PHE 47 - QB GLU 67 far 0 92 0 - 6.5-7.3
QE PHE 47 - HB3 GLN 64 far 0 57 0 - 7.7-9.3
Violated in 0 structures by 0.00 A.
Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A):
1 out of 2 assignments used, quality = 0.87:
* H GLN 71 + HA GLU 67 OK 87 89 100 98 3.4-4.2 220=76, 222/196=49...(7)
H ARG 74 - HA GLU 67 far 0 71 0 - 7.4-7.6
Violated in 0 structures by 0.00 A.
Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 5.35 A increased from 4.28 A):
1 out of 3 assignments used, quality = 0.74:
H GLN 71 + QB GLU 67 OK 74 78 100 95 4.4-5.2 2481/2.5=89, 278/2463=34...(4)
H ARG 74 - QB GLU 67 far 0 83 0 - 8.5-8.7
H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.2-10.2
Violated in 0 structures by 0.00 A.
Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 4.27 A increased from 3.42 A):
1 out of 5 assignments used, quality = 0.93:
QD ARG 46 + QD2 LEU 68 OK 93 99 100 94 3.6-4.5 2.9/2505=86, 661/668=39...(4)
! HB2 PHE 47 - QD2 LEU 68 poor 14 68 20 - 3.6-5.5
HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 5.5-6.9
HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 6.1-6.8
HA LEU 73 - QD2 LEU 68 far 0 96 0 - 9.4-10.0
Violated in 4 structures by 0.03 A.
Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 4.43 A increased from 3.94 A):
3 out of 3 assignments used, quality = 1.00:
HB2 PHE 50 + QD1 LEU 68 OK 100 100 100 100 3.0-4.5 2.6/279=90, 2013=90...(7)
* HB2 PHE 47 + QD1 LEU 68 OK 46 97 48 100 3.3-5.4 3.0/2486=74, 2.7/306=61...(11)
QD ARG 46 + QD1 LEU 68 OK 24 98 30 83 4.1-5.7 2483/2.1=62, ~2505=54
Violated in 0 structures by 0.00 A.
Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A):
1 out of 3 assignments used, quality = 0.94:
* HA LEU 65 + QD1 LEU 68 OK 94 97 100 96 1.8-3.7 2378=94, 102/306=32...(4)
HA LEU 89 - QD1 LEU 368 far 0 99 0 - 9.7-10.6
QD PRO 38 - QD1 LEU 68 far 0 100 0 - 9.8-10.8
Violated in 0 structures by 0.00 A.
Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A):
1 out of 1 assignment used, quality = 0.99:
* HA PHE 47 + QD1 LEU 68 OK 99 99 100 99 1.9-3.0 1975=86, 2487/2.1=53...(9)
Violated in 0 structures by 0.00 A.
Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A):
1 out of 1 assignment used, quality = 0.99:
* HA PHE 47 + QD2 LEU 68 OK 99 100 100 99 3.7-4.2 1975/2.1=79, 3.0/2508=58...(8)
Violated in 0 structures by 0.00 A.
Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A):
1 out of 4 assignments used, quality = 0.88:
* HG2 GLN 71 + HA LEU 68 OK 88 99 100 89 2.8-4.0 271/2516=61, 2507/809=59
HA ARG 44 - HA LEU 68 far 0 85 0 - 5.6-6.8
QB PRO 40 - HA LEU 68 far 0 78 0 - 8.3-9.6
HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.5-10.1
Violated in 0 structures by 0.00 A.
Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A):
1 out of 3 assignments used, quality = 1.00:
* QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.4-3.2 3.2=100
HG LEU 65 - HB3 LEU 68 far 0 99 0 - 4.6-6.5
Violated in 0 structures by 0.00 A.
Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.88 A):
1 out of 2 assignments used, quality = 1.00:
* QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.0-3.0 3.2=100
Violated in 0 structures by 0.00 A.
Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A):
1 out of 1 assignment used, quality = 0.98:
* HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 2492 from c13no.peaks (2.04, 1.51, 43.23 ppm; 4.08 A):
1 out of 2 assignments used, quality = 1.00:
* HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100
QG PRO 38 - HB3 LEU 68 far 0 99 0 - 8.5-10.4
Violated in 0 structures by 0.00 A.
Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100
HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 7.0-10.1
HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 8.9-9.3
Violated in 0 structures by 0.00 A.
Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A):
1 out of 5 assignments used, quality = 0.99:
* HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.5-3.0 3.0=100
HG3 ARG 70 - HA LEU 68 far 0 99 0 - 7.2-7.7
HB2 ARG 44 - HA LEU 68 far 0 83 0 - 8.2-9.4
QB ALA 63 - HA LEU 68 far 0 65 0 - 8.5-9.4
Violated in 0 structures by 0.00 A.
Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A):
1 out of 4 assignments used, quality = 0.89:
* HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 3.1-5.0 3.0/2486=86, 2508/2.1=82...(11)
HB2 CYS 49 - QD1 LEU 68 poor 17 60 55 52 4.8-6.2 4.5/2509=51
HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 7.2-7.9
HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 7.3-9.4
Violated in 2 structures by 0.01 A.
Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 5.35 A increased from 4.76 A):
1 out of 4 assignments used, quality = 0.88:
* HG2 GLN 64 + QD1 LEU 68 OK 88 99 100 89 4.5-5.5 907/2513=61, 3.0/2464=42...(4)
HA ARG 44 - QD1 LEU 68 far 14 93 15 - 5.8-7.2
HG2 GLN 71 - QD1 LEU 68 far 0 95 0 - 6.0-6.9
QB PRO 40 - QD1 LEU 68 far 0 89 0 - 9.3-10.6
Violated in 1 structures by 0.01 A.
Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.7-4.7 2009=100, 2.6/279=96...(6)
HB2 CYS 69 - QD1 LEU 68 far 0 95 0 - 6.3-7.2
HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 9.5-10.6
Violated in 0 structures by 0.00 A.
Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 5.50 A increased from 4.78 A):
2 out of 4 assignments used, quality = 0.98:
* HG3 GLN 64 + QD1 LEU 68 OK 88 90 100 97 4.3-5.7 1.8/2497=85...(4)
HB3 CYS 69 + QD1 LEU 68 OK 81 97 98 86 4.9-5.9 4.0/2515=72, 2542/306=48
QB GLU 90 - QD1 LEU 68 far 0 65 0 - 9.4-10.7
QB GLU 90 - QD1 LEU 368 far 0 65 0 - 9.5-10.6
Violated in 0 structures by 0.00 A.
Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A):
1 out of 2 assignments used, quality = 0.98:
* HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-2.5 3.2=100
QG GLU 53 - QD1 LEU 68 far 0 85 0 - 7.2-7.6
Violated in 0 structures by 0.00 A.
Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A):
1 out of 2 assignments used, quality = 1.00:
* HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100
QG PRO 38 - QD1 LEU 68 far 0 99 0 - 8.3-9.3
Violated in 0 structures by 0.00 A.
Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A):
1 out of 4 assignments used, quality = 0.99:
* HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 2.0-3.0 3.2=100
QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.7-6.9
HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 7.8-9.1
HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 8.9-9.6
Violated in 0 structures by 0.00 A.
Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A):
1 out of 4 assignments used, quality = 1.00:
* HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.4-3.2 3.2=100
HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 7.5-8.0
HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 7.9-8.5
Violated in 0 structures by 0.00 A.
Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.81 A increased from 3.39 A):
1 out of 7 assignments used, quality = 0.85:
* QB ALA 43 + QD2 LEU 68 OK 85 87 100 98 3.4-3.8 1633=80, 2.1/1582=58...(9)
QG ARG 66 - QD2 LEU 68 far 0 100 0 - 5.8-6.4
HG LEU 45 - QD2 LEU 68 far 0 73 0 - 6.1-9.4
QG ARG 48 - QD2 LEU 68 far 0 65 0 - 7.0-9.0
QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.3-7.9
QB ALA 95 - QD2 LEU 368 far 0 81 0 - 8.4-8.8
Violated in 1 structures by 0.00 A.
Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A):
1 out of 4 assignments used, quality = 0.50:
* QB ARG 46 + QD2 LEU 68 OK 50 71 100 71 2.4-2.8 2.9/2483=28...(6)
QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.3-5.7
HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 6.7-7.2
HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 9.9-10.7
Violated in 0 structures by 0.00 A.
Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.33 A):
2 out of 6 assignments used, quality = 1.00:
* HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.5-3.2 3.2=100
QB GLN 71 + QD2 LEU 68 OK 35 68 65 80 3.4-4.2 2.5/2507=34, 4.0/281=26...(7)
HB3 GLN 64 - QD2 LEU 68 far 3 68 5 - 3.6-5.2
QG GLU 53 - QD2 LEU 68 far 0 93 0 - 9.0-9.7
HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.9-11.7
QG GLU 90 - QD2 LEU 68 far 0 65 0 - 10.0-11.8
Violated in 0 structures by 0.00 A.
Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.63 A increased from 4.36 A):
1 out of 3 assignments used, quality = 0.99:
* HG2 GLN 71 + QD2 LEU 68 OK 99 100 100 99 3.7-4.6 2488/809=63, 3.5/281=57...(8)
HA ARG 44 - QD2 LEU 68 far 0 60 0 - 5.9-6.5
HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 6.0-7.0
Violated in 0 structures by 0.00 A.
Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A):
1 out of 5 assignments used, quality = 0.65:
* HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 4.0-4.8 3.0/2487=66, 2.7/2530=60...(15)
HB2 CYS 49 - QD2 LEU 68 far 0 85 0 - 6.4-7.7
HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 6.5-9.2
HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 7.9-9.2
HB3 PHE 92 - QD2 LEU 368 far 0 97 0 - 9.5-9.9
Violated in 5 structures by 0.07 A.
Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.99 A increased from 4.43 A):
1 out of 2 assignments used, quality = 0.82:
* H PHE 50 + QD1 LEU 68 OK 82 83 100 100 4.1-4.8 778=82, 4.5/279=73...(6)
QD PHE 92 - QD1 LEU 368 far 0 100 0 - 7.7-8.3
Violated in 0 structures by 0.00 A.
Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A):
1 out of 2 assignments used, quality = 1.00:
* QD PHE 50 + QD1 LEU 68 OK 100 100 100 100 1.8-2.8 279=100, 2.2/269=55...(7)
HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 6.1-7.3
Violated in 0 structures by 0.00 A.
Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.88 A):
2 out of 2 assignments used, quality = 0.93:
QE PHE 50 + QD1 LEU 68 OK 81 83 100 98 2.7-4.1 2.2/279=84, 269=66...(7)
* QD PHE 47 + QD1 LEU 68 OK 65 65 100 99 2.9-3.6 306=51, 3.7/2486=50...(14)
Violated in 0 structures by 0.00 A.
Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.95 A increased from 4.66 A):
1 out of 2 assignments used, quality = 0.98:
* H PHE 47 + QD1 LEU 68 OK 98 99 100 99 3.2-4.8 3.0/2486=86, 131/306=52...(6)
HE21 GLN 64 - QD1 LEU 68 far 0 99 0 - 6.1-7.2
Violated in 0 structures by 0.00 A.
Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.50 A increased from 5.34 A):
1 out of 4 assignments used, quality = 0.83:
* H GLN 64 + QD1 LEU 68 OK 83 97 100 85 4.6-5.7 907/2497=66, 4.0/2464=38
H LEU 45 - QD1 LEU 68 far 0 99 0 - 6.3-7.8
H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.4-8.3
H LEU 93 - QD1 LEU 368 far 0 92 0 - 9.5-10.3
Violated in 5 structures by 0.05 A.
Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A):
1 out of 2 assignments used, quality = 0.93:
* H LEU 68 + QD1 LEU 68 OK 93 93 100 100 2.1-3.9 971=93, 2534/2.1=81...(13)
H LEU 89 - QD1 LEU 368 far 0 85 0 - 9.6-10.4
Violated in 0 structures by 0.00 A.
Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.56 A increased from 4.06 A):
1 out of 2 assignments used, quality = 0.98:
H CYS 69 + QD1 LEU 68 OK 98 98 100 100 3.6-4.6 987/3.2=74, 2535/2.1=69...(8)
H GLU 60 - QD1 LEU 68 far 0 85 0 - 9.8-10.9
Violated in 4 structures by 0.00 A.
Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A):
1 out of 1 assignment used, quality = 0.92:
* H GLN 71 + HA LEU 68 OK 92 100 100 92 3.6-3.9 271/2488=57, 278/809=53...(4)
Violated in 0 structures by 0.00 A.
Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A):
1 out of 1 assignment used, quality = 0.99:
* H LEU 68 + HA LEU 68 OK 99 99 100 100 2.8-2.8 2.9=100
Violated in 0 structures by 0.00 A.
Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A):
1 out of 1 assignment used, quality = 1.00:
* H CYS 69 + HA LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100
Violated in 0 structures by 0.00 A.
Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A):
1 out of 1 assignment used, quality = 1.00:
* QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 2.0-3.4 301=99, 2523/1.8=82...(11)
Violated in 0 structures by 0.00 A.
Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.48 A increased from 5.16 A):
2 out of 4 assignments used, quality = 0.99:
* QE PHE 47 + HB2 LEU 68 OK 97 97 100 100 4.1-5.5 2.2/301=99, 2524/1.8=88...(9)
H GLU 67 + HB2 LEU 68 OK 51 60 93 92 4.1-6.2 217/3.8=53, 956/3.2=44...(6)
H TRP 72 - HB2 LEU 68 poor 7 95 23 33 5.8-7.0 2531/3.2=33
HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 10.0-12.0
Violated in 0 structures by 0.00 A.
Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A):
1 out of 2 assignments used, quality = 0.99:
* H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.0-3.6 3.8=100
H LEU 89 - HB2 LEU 368 far 0 95 0 - 9.7-11.6
Violated in 0 structures by 0.00 A.
Peak 2522 from c13no.peaks (8.59, 2.16, 43.23 ppm; 4.41 A):
1 out of 1 assignment used, quality = 1.00:
* H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.4-3.5 4.6=90, 2526/1.8=75...(9)
Violated in 0 structures by 0.00 A.
Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.70 A):
1 out of 1 assignment used, quality = 1.00:
* QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 1.7-3.0 301/1.8=96, 306/3.2=78...(10)
Violated in 0 structures by 0.00 A.
Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A):
1 out of 3 assignments used, quality = 0.90:
* QE PHE 47 + HB3 LEU 68 OK 90 90 100 100 4.1-5.3 2.2/2523=84, ~301=77...(9)
H TRP 72 - HB3 LEU 68 far 0 99 0 - 5.7-6.5
HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 9.8-10.8
Violated in 4 structures by 0.04 A.
Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A):
1 out of 2 assignments used, quality = 0.93:
* H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.4-3.6 3.8=100
H LEU 89 - HB3 LEU 368 far 0 85 0 - 9.9-11.4
Violated in 0 structures by 0.00 A.
Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A):
1 out of 1 assignment used, quality = 1.00:
* H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.4-3.3 4.6=95, 987/1.8=93...(8)
Violated in 0 structures by 0.00 A.
Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.50 A increased from 5.32 A):
2 out of 2 assignments used, quality = 0.47:
H GLU 67 + HG LEU 68 OK 30 99 30 99 4.4-6.9 956/2.1=85, 217/2528=79...(6)
* QE PHE 47 + HG LEU 68 OK 25 83 30 100 5.9-6.7 ~306=79, ~301=67...(10)
Violated in 15 structures by 0.23 A.
Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.53 A increased from 4.03 A):
1 out of 2 assignments used, quality = 0.83:
* H LEU 68 + HG LEU 68 OK 83 83 100 100 2.4-4.6 2534/2.1=87, 2514/2.1=79...(11)
H LEU 68 - QG PRO 38 far 0 85 0 - 9.3-10.7
Violated in 4 structures by 0.01 A.
Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A):
2 out of 3 assignments used, quality = 0.86:
H GLY 39 + QG PRO 38 OK 81 85 100 96 2.8-3.0 640/2.0=67, 4.7=55...(7)
H CYS 69 + HG LEU 68 OK 24 97 25 99 4.3-5.2 987/3.0=59, 2515/2.1=54...(8)
H CYS 69 - QG PRO 38 far 0 98 0 - 9.8-10.8
Violated in 0 structures by 0.00 A.
Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.83 A increased from 4.54 A):
1 out of 1 assignment used, quality = 1.00:
* QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 4.3-4.9 306/2.1=95, 301/3.2=81...(14)
Violated in 1 structures by 0.00 A.
Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 5.30 A increased from 4.46 A):
2 out of 3 assignments used, quality = 0.92:
H GLU 67 + QD2 LEU 68 OK 76 76 100 100 4.3-5.2 4.6/2534=70, 956=70...(10)
H TRP 72 + QD2 LEU 68 OK 67 85 80 98 5.3-6.0 237/2504=87, 193/278=63...(5)
QE PHE 47 - QD2 LEU 68 far 0 100 0 - 6.1-6.5
Violated in 0 structures by 0.00 A.
Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.31 A increased from 4.72 A):
1 out of 1 assignment used, quality = 0.89:
* H ARG 46 + QD2 LEU 68 OK 89 89 100 100 4.8-5.1 3.5/2505=96, 668=84...(8)
Violated in 0 structures by 0.00 A.
Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A):
1 out of 2 assignments used, quality = 0.90:
* H PHE 47 + QD2 LEU 68 OK 90 90 100 100 4.0-4.6 4.0/2505=78, 3.0/2487=74...(9)
HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 7.4-8.6
Violated in 0 structures by 0.00 A.
Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A):
1 out of 1 assignment used, quality = 0.85:
* H LEU 68 + QD2 LEU 68 OK 85 85 100 100 2.1-3.3 2.9/809=76, 970=67...(14)
Violated in 0 structures by 0.00 A.
Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 4.55 A increased from 3.83 A):
1 out of 3 assignments used, quality = 0.83:
H CYS 69 + QD2 LEU 68 OK 83 83 100 100 4.2-4.5 3.6/809=82, 2515/2.1=69...(9)
H LEU 65 - QD2 LEU 68 far 0 83 0 - 5.6-6.1
HE ARG 44 - QD2 LEU 68 far 0 73 0 - 9.6-10.7
Violated in 0 structures by 0.00 A.
Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A):
2 out of 2 assignments used, quality = 0.92:
HB2 TRP 72 + HA CYS 69 OK 79 81 100 98 4.2-4.7 1.8/2553=71, 4.1/247=55...(6)
* HB2 PHE 47 + HA CYS 69 OK 60 65 100 92 2.8-3.6 ~96=36, ~200=35...(7)
Violated in 0 structures by 0.00 A.
Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A):
0 out of 1 assignment used, quality = 0.00:
HD1 TRP 72 - HA CYS 69 far 0 63 0 - 6.3-6.6
Violated in 20 structures by 1.99 A.
Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A):
2 out of 4 assignments used, quality = 1.00:
QE PHE 47 + HA CYS 69 OK 97 97 100 100 3.9-4.3 311/3.0=67, 312/3.0=65...(12)
* H TRP 72 + HA CYS 69 OK 94 95 100 99 3.6-3.8 247=94, 228/2553=48...(6)
HZ2 TRP 72 - HA CYS 69 far 0 99 0 - 6.4-7.1
H GLU 67 - HA CYS 69 far 0 60 0 - 6.6-7.0
Violated in 0 structures by 0.00 A.
Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.41 A):
2 out of 3 assignments used, quality = 0.97:
H LEU 73 + HA CYS 69 OK 86 99 100 87 4.1-4.4 315/247=61, 750/2553=48...(4)
* H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.5 3.6=100
H GLU 41 - HA CYS 69 far 0 81 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A):
1 out of 2 assignments used, quality = 0.97:
* H CYS 69 + HA CYS 69 OK 97 97 100 100 2.8-2.8 3.0=100
H LEU 65 - HA CYS 69 far 0 57 0 - 8.3-9.3
Violated in 0 structures by 0.00 A.
Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A):
1 out of 5 assignments used, quality = 0.92:
* HA ARG 66 + HB3 CYS 69 OK 92 99 100 92 3.0-4.4 2546/1.8=65, 8158/986=54...(5)
HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.5-7.4
HA LEU 62 - HB3 CYS 69 far 0 71 0 - 7.5-8.2
HD3 PRO 112 - HB3 CYS 369 far 0 100 0 - 8.7-9.1
HA GLU 81 - HB3 CYS 369 far 0 65 0 - 8.7-9.4
Violated in 0 structures by 0.00 A.
Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A):
1 out of 1 assignment used, quality = 0.92:
* QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 2.8-3.0 2.2/311=88, 2547/1.8=81...(10)
Violated in 0 structures by 0.00 A.
Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A):
1 out of 1 assignment used, quality = 0.99:
H ARG 70 + HB3 CYS 69 OK 99 100 100 100 3.4-4.0 4.6=96, 2551/1.8=74...(5)
Violated in 0 structures by 0.00 A.
Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.95 A):
1 out of 1 assignment used, quality = 1.00:
* H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.1-2.6 986=99, 984/1.8=80...(8)
Violated in 0 structures by 0.00 A.
Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 5.20 A increased from 4.89 A):
1 out of 6 assignments used, quality = 0.98:
* HA ARG 66 + HB2 CYS 69 OK 98 99 100 99 4.0-5.0 2541/1.8=92, 8158/4.0=65...(5)
HA ARG 48 - HB2 CYS 69 far 0 63 0 - 6.9-8.6
HA GLU 81 - HB2 CYS 369 far 0 65 0 - 7.5-9.2
HA LEU 62 - HB2 CYS 69 far 0 71 0 - 8.8-9.6
HD3 PRO 112 - HB2 CYS 369 far 0 100 0 - 8.9-9.5
HA LYS 80 - HB2 CYS 369 far 0 90 0 - 9.6-11.7
Violated in 0 structures by 0.00 A.
Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A):
1 out of 1 assignment used, quality = 0.99:
* QD PHE 47 + HB2 CYS 69 OK 99 99 100 100 3.2-4.5 2.2/312=92, 2542/1.8=76...(9)
Violated in 0 structures by 0.00 A.
Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A):
1 out of 6 assignments used, quality = 0.89:
* QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 2.4-2.7 311=83, 312/1.8=81...(9)
H GLU 67 - HB3 CYS 69 far 2 100 3 - 5.2-6.2
HH2 TRP 72 - HB3 CYS 69 far 0 96 0 - 5.6-7.0
HZ2 TRP 72 - HB3 CYS 69 far 0 81 0 - 7.3-8.7
HH2 TRP 72 - HB3 CYS 369 far 0 96 0 - 8.6-9.5
HZ2 TRP 72 - HB3 CYS 369 far 0 81 0 - 9.3-10.0
Violated in 0 structures by 0.00 A.
Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A):
2 out of 7 assignments used, quality = 0.95:
* QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 2.8-4.0 312=89, 311/1.8=83...(8)
HH2 TRP 72 + HB2 CYS 69 OK 56 96 95 61 4.7-6.4 ~213=43, 200=32
H GLU 67 - HB2 CYS 69 far 0 100 0 - 6.1-7.2
HZ2 TRP 72 - HB2 CYS 69 far 0 81 0 - 6.3-7.9
HH2 TRP 72 - HB2 CYS 369 far 0 96 0 - 8.1-8.9
HZ2 TRP 72 - HB2 CYS 369 far 0 81 0 - 8.9-9.5
QE PHE 47 - HB2 CYS 369 far 0 89 0 - 9.7-11.8
Violated in 0 structures by 0.00 A.
Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A):
1 out of 2 assignments used, quality = 0.99:
H ARG 70 + HB2 CYS 69 OK 99 100 100 99 2.9-4.1 4.6=86, 2544/1.8=72...(6)
H LEU 73 - HB2 CYS 69 poor 9 63 48 30 4.7-5.5 2539/3.0=22, 8249/3005=11
Violated in 0 structures by 0.00 A.
Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A):
1 out of 1 assignment used, quality = 1.00:
* H CYS 69 + HB2 CYS 69 OK 100 100 100 100 3.2-3.6 984=96, 986/1.8=85...(6)
Violated in 0 structures by 0.00 A.
Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A):
1 out of 2 assignments used, quality = 0.97:
* HB3 TRP 72 + HA CYS 69 OK 97 97 100 100 2.7-3.1 2637=85, 228/247=70...(7)
HD3 ARG 78 - HA CYS 69 far 0 100 0 - 9.2-12.0
Violated in 0 structures by 0.00 A.
Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A):
1 out of 2 assignments used, quality = 1.00:
QG2 VAL 88 + HA CYS 369 OK 100 100 100 100 4.3-5.3 8235/3.0=90, 2561/3.0=86...(8)
Violated in 0 structures by 0.00 A.
Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A):
0 out of 2 assignments used, quality = 0.00:
QG1 VAL 88 - HA CYS 369 far 0 68 0 - 6.4-6.9
Violated in 20 structures by 1.90 A.
Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A):
1 out of 6 assignments used, quality = 0.75:
QD1 LEU 87 + HA CYS 369 OK 75 81 100 93 3.5-4.1 2560/3.0=55, 292/285=48...(5)
QD1 LEU 84 - HA CYS 369 far 0 81 0 - 6.0-6.3
QD1 LEU 65 - HA CYS 69 far 0 99 0 - 6.9-8.1
QD1 LEU 87 - HA CYS 69 far 0 81 0 - 8.9-9.5
QD1 LEU 84 - HA CYS 69 far 0 81 0 - 10.0-10.8
Violated in 0 structures by 0.00 A.
Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.24 A):
1 out of 2 assignments used, quality = 0.99:
QG2 VAL 88 + HB3 CYS 369 OK 99 100 100 100 2.0-3.3 2561/1.8=78, 8235/4.0=53...(8)
Violated in 0 structures by 0.00 A.
Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A):
1 out of 8 assignments used, quality = 0.86:
QD1 LEU 87 + HB3 CYS 369 OK 86 100 100 86 2.3-3.0 2563/1.8=52, 2556/3.0=45...(5)
QD1 LEU 65 - HB3 CYS 69 far 12 97 13 - 4.7-6.6
QD1 LEU 84 - HB3 CYS 369 far 0 100 0 - 5.8-6.4
QD1 LEU 87 - HB3 CYS 69 far 0 100 0 - 8.7-9.4
QD2 LEU 89 - HB3 CYS 369 far 0 99 0 - 8.9-9.7
QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 9.0-10.4
QD1 LEU 84 - HB3 CYS 69 far 0 100 0 - 9.8-10.8
Violated in 0 structures by 0.00 A.
Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A):
1 out of 3 assignments used, quality = 0.99:
QG2 VAL 88 + HB2 CYS 369 OK 99 100 100 99 2.5-3.6 2557/1.8=75, 8235/4.0=51...(6)
QG2 VAL 88 - HB2 CYS 69 far 0 100 0 - 9.4-11.1
Violated in 0 structures by 0.00 A.
Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 5.15 A increased from 4.33 A):
1 out of 2 assignments used, quality = 0.68:
QG1 VAL 88 + HB3 CYS 369 OK 68 68 100 100 4.2-5.0 2.1/2557=93, ~2561=73...(7)
Violated in 0 structures by 0.00 A.
Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.58 A):
2 out of 8 assignments used, quality = 0.98:
QD1 LEU 87 + HB2 CYS 369 OK 96 100 100 96 1.6-2.2 2560/1.8=79, 2556/3.0=45...(6)
QD1 LEU 84 + HB2 CYS 369 OK 48 100 75 65 4.4-5.6 2.5/3005=43, 990/4.5=22, 3002=20
QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 5.7-7.9
QD1 LEU 87 - HB2 CYS 69 far 0 100 0 - 7.6-8.3
QD1 LEU 84 - HB2 CYS 69 far 0 100 0 - 8.4-9.6
QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 9.0-11.2
QD2 LEU 89 - HB2 CYS 369 far 0 99 0 - 9.4-10.3
Violated in 0 structures by 0.00 A.
Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A):
0 out of 2 assignments used, quality = 0.00:
QG1 VAL 88 - HB2 CYS 369 far 0 68 0 - 5.1-5.9
Violated in 20 structures by 0.77 A.
Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A):
1 out of 1 assignment used, quality = 0.99:
* HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 4.5-4.6 5.1=100
Violated in 0 structures by 0.00 A.
Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A):
1 out of 5 assignments used, quality = 1.00:
* HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100
HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 8.9-9.7
HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 9.1-10.1
QB ALA 63 - HD3 ARG 70 far 0 81 0 - 9.3-10.9
Violated in 0 structures by 0.00 A.
Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A):
0 out of 3 assignments used, quality = 0.00:
QD1 LEU 84 - HD3 ARG 370 far 0 100 0 - 6.0-6.2
QD1 LEU 87 - HD3 ARG 370 far 0 100 0 - 7.7-9.0
Violated in 20 structures by 1.17 A.
Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A):
1 out of 7 assignments used, quality = 1.00:
* HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.3-2.9 3.0=100
QB LEU 84 - HD3 ARG 370 far 0 97 0 - 5.9-6.7
QD LYS 80 - HD3 ARG 370 far 0 100 0 - 7.4-9.4
HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 8.4-10.9
QE MET 83 - HD3 ARG 70 far 0 63 0 - 8.8-9.4
QE MET 83 - HD3 ARG 370 far 0 63 0 - 9.7-10.8
Violated in 0 structures by 0.00 A.
Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A):
1 out of 3 assignments used, quality = 1.00:
* QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.3-3.2 3.3=100
QG PRO 75 - HD3 ARG 70 far 0 100 0 - 5.3-6.0
QB GLU 76 - HD3 ARG 70 far 0 99 0 - 5.4-6.4
Violated in 0 structures by 0.00 A.
Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A):
0 out of 4 assignments used, quality = 0.00:
QD1 LEU 84 - HD2 ARG 370 far 0 100 0 - 5.9-6.3
QD1 LEU 87 - HD2 ARG 370 far 0 100 0 - 7.6-8.4
QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 9.6-11.6
Violated in 20 structures by 1.38 A.
Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A):
1 out of 5 assignments used, quality = 1.00:
* HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.4-2.9 3.0=100
HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 7.7-8.7
QB ALA 63 - HD2 ARG 70 far 0 90 0 - 8.7-10.4
HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.4-11.2
Violated in 0 structures by 0.00 A.
Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 4.39 A increased from 3.90 A):
1 out of 4 assignments used, quality = 0.89:
QD1 LEU 84 + HG3 ARG 370 OK 89 89 100 100 3.7-4.3 2574/1.8=81, 2573/2.5=68...(9)
?HB3 LEU 73 - HG3 ARG 70 far 8 82 10 - 4.7-5.8
QD1 LEU 87 - HG3 ARG 370 far 0 89 0 - 6.4-7.5
QD1 LEU 84 - HG3 ARG 70 far 0 89 0 - 9.4-10.6
Violated in 1 structures by 0.00 A.
Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 4.43 A increased from 3.94 A):
1 out of 7 assignments used, quality = 0.99:
QD1 LEU 84 + QB ARG 370 OK 99 100 100 100 3.5-4.2 2996/2.5=87, 2574/2.5=72...(8)
QD1 LEU 87 - QB ARG 370 poor 20 100 20 - 4.8-5.6
QD1 LEU 65 - QB ARG 70 far 0 97 0 - 7.2-8.7
QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 8.1-10.2
QD1 LEU 84 - QB ARG 70 far 0 100 0 - 9.1-9.9
QD1 LEU 87 - QB ARG 70 far 0 100 0 - 9.8-10.7
Violated in 0 structures by 0.00 A.
Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 4.26 A increased from 3.59 A):
1 out of 5 assignments used, quality = 0.75:
QD1 LEU 84 + HG2 ARG 370 OK 75 77 100 97 3.9-4.2 2572/1.8=74, 2573/2.5=64...(5)
QD1 LEU 87 - HG2 ARG 370 far 0 77 0 - 6.4-7.4
QD1 LEU 84 - HG2 ARG 70 far 0 77 0 - 9.5-10.7
QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 9.8-11.4
Violated in 0 structures by 0.00 A.
Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.02 A):
1 out of 6 assignments used, quality = 0.77:
* HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100
HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 5.3-6.8
HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 8.4-9.4
HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 9.1-9.7
QB ALA 63 - HG2 ARG 70 far 0 48 0 - 9.6-10.5
Violated in 0 structures by 0.00 A.
Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A):
1 out of 3 assignments used, quality = 1.00:
* QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-2.1 3.3=100
QG PRO 75 - HD2 ARG 70 far 0 100 0 - 5.7-6.8
QB GLU 76 - HD2 ARG 70 far 0 99 0 - 6.3-7.7
Violated in 0 structures by 0.00 A.
Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A):
1 out of 7 assignments used, quality = 1.00:
* HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.7-3.0 3.0=100
QB LEU 84 - HD2 ARG 370 far 0 97 0 - 5.5-6.2
QD LYS 80 - HD2 ARG 370 far 0 100 0 - 8.2-10.5
HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 9.0-11.9
QE MET 83 - HD2 ARG 70 far 0 63 0 - 9.2-10.2
QE MET 83 - HD2 ARG 370 far 0 63 0 - 10.0-11.3
Violated in 0 structures by 0.00 A.
Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A):
1 out of 1 assignment used, quality = 0.99:
* HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 3.9-4.5 5.1=100
Violated in 0 structures by 0.00 A.
Peak 2579 from c13no.peaks (1.75, 1.53, 28.98 ppm; 3.03 A):
1 out of 8 assignments used, quality = 0.90:
* HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100
QB LEU 84 - HG3 ARG 370 far 0 85 0 - 4.4-5.2
QD LYS 80 - HG3 ARG 370 far 0 89 0 - 6.5-8.3
HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 7.1-9.5
QE MET 83 - HG3 ARG 70 far 0 51 0 - 7.3-8.0
QE MET 83 - HG3 ARG 370 far 0 51 0 - 8.3-9.4
HB2 LEU 86 - HG3 ARG 70 far 0 71 0 - 9.6-10.5
Violated in 0 structures by 0.00 A.
Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A):
1 out of 6 assignments used, quality = 0.87:
* QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.5-2.5 2.5=100
QG PRO 75 - HG3 ARG 70 far 11 90 13 - 3.7-4.6
QB GLU 76 - HG3 ARG 70 far 0 89 0 - 5.4-6.4
HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 6.1-7.4
QB GLN 82 - HG3 ARG 370 far 0 83 0 - 9.5-10.3
QB GLN 82 - HG3 ARG 70 far 0 83 0 - 9.7-10.6
Violated in 0 structures by 0.00 A.
Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.46 A):
1 out of 10 assignments used, quality = 0.98:
* HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.1-2.2 2.5=94, 1193/2.5=25...(11)
QB LEU 84 - QB ARG 370 poor 18 97 35 54 2.6-3.4 2.5/2573=17, 1195/2.5=12...(7)
QD LYS 80 - QB ARG 370 far 0 100 0 - 7.2-8.8
QE MET 83 - QB ARG 370 far 0 63 0 - 8.1-8.8
QE MET 83 - QB ARG 70 far 0 63 0 - 8.1-8.6
HG2 ARG 78 - QB ARG 70 far 0 76 0 - 8.4-10.5
HG3 ARG 123 - HB2 GLU 353 far 0 85 0 - 8.7-10.8
HB2 LEU 86 - QB ARG 70 far 0 85 0 - 9.0-9.9
HB2 LEU 86 - QB ARG 370 far 0 85 0 - 9.8-11.2
Violated in 0 structures by 0.00 A.
Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A):
1 out of 4 assignments used, quality = 0.76:
* QG2 THR 56 + HB2 GLU 53 OK 76 77 100 99 3.0-3.2 2078/2.5=70, 2081/1.8=70...(10)
HB3 LEU 62 - QB ARG 70 far 0 89 0 - 8.9-9.7
HG3 GLN 91 - QB ARG 370 far 0 87 0 - 9.4-10.3
Violated in 0 structures by 0.00 A.
Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.78 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.3-3.2 3.3=100
HD3 PRO 75 - QB ARG 70 far 0 97 0 - 4.4-5.0
QD ARG 74 - QB ARG 70 far 0 65 0 - 5.9-6.8
Violated in 0 structures by 0.00 A.
Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A):
1 out of 6 assignments used, quality = 1.00:
* HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-2.1 3.3=100
HA LEU 73 - QB ARG 70 far 0 100 0 - 6.6-6.9
HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 8.5-9.0
QD ARG 46 - QB ARG 70 far 0 73 0 - 9.2-10.0
QD ARG 124 - HB2 GLU 353 far 0 83 0 - 9.3-15.9
HB2 PHE 50 - QB ARG 70 far 0 60 0 - 9.7-11.1
Violated in 0 structures by 0.00 A.
Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A):
2 out of 3 assignments used, quality = 0.88:
* HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.3-2.9 3.0=100
HD3 PRO 75 + HG2 ARG 70 OK 55 76 80 90 3.6-4.4 2678/1.8=44...(7)
QD ARG 74 - HG2 ARG 70 far 0 54 0 - 6.3-7.2
Violated in 0 structures by 0.00 A.
Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A):
1 out of 2 assignments used, quality = 0.75:
* HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.7-3.0 3.0=100
HA LEU 73 - HG2 ARG 70 far 0 78 0 - 7.4-7.8
Violated in 0 structures by 0.00 A.
Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A):
2 out of 3 assignments used, quality = 0.97:
* HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-3.0 3.0=100
HD3 PRO 75 + HG3 ARG 70 OK 82 89 100 92 3.0-3.9 2678=45, 1.8/2682=44...(7)
QD ARG 74 - HG3 ARG 70 far 0 65 0 - 5.0-5.8
Violated in 0 structures by 0.00 A.
Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.47 A):
1 out of 2 assignments used, quality = 0.90:
* HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.4-2.9 3.0=100
HA LEU 73 - HG3 ARG 70 far 0 89 0 - 6.2-6.5
Violated in 0 structures by 0.00 A.
Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A):
1 out of 1 assignment used, quality = 0.90:
* HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.3-2.7 4.1=100
Violated in 0 structures by 0.00 A.
Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A):
2 out of 2 assignments used, quality = 1.00:
HD2 PRO 75 + HD3 ARG 70 OK 98 100 100 98 4.1-4.8 2682/3.0=63, 313/2605=59...(6)
HA GLN 71 + HD3 ARG 70 OK 88 89 100 100 3.2-4.4 2592/1.8=87, 2.9/273=72...(7)
Violated in 0 structures by 0.00 A.
Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 5.18 A increased from 4.61 A):
1 out of 2 assignments used, quality = 1.00:
* HA GLU 67 + HD3 ARG 70 OK 100 100 100 100 3.8-5.1 2593/1.8=95, 2596/3.0=62...(5)
HA GLU 76 - HD3 ARG 70 far 0 83 0 - 8.1-8.9
Violated in 0 structures by 0.00 A.
Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A):
1 out of 2 assignments used, quality = 0.77:
HA GLN 71 + HD2 ARG 70 OK 77 81 100 96 2.7-4.5 2.9/274=54, ~273=47...(7)
HD2 PRO 75 - HD2 ARG 70 far 18 100 18 - 4.5-5.9
Violated in 0 structures by 0.00 A.
Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.32 A):
1 out of 2 assignments used, quality = 0.92:
* HA GLU 67 + HD2 ARG 70 OK 92 100 100 92 3.2-4.5 2591/1.8=55, 2596/3.0=42...(5)
HA GLU 76 - HD2 ARG 70 far 0 73 0 - 8.9-10.4
Violated in 1 structures by 0.01 A.
Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A):
2 out of 2 assignments used, quality = 0.95:
* HD2 PRO 75 + HG3 ARG 70 OK 88 89 100 99 2.4-3.2 2682=81, 1.8/2678=66...(8)
HA GLN 71 + HG3 ARG 70 OK 54 56 100 97 3.7-4.2 2592/3.0=62, ~276=46...(7)
Violated in 0 structures by 0.00 A.
Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 5.50 A increased from 4.93 A):
1 out of 2 assignments used, quality = 0.88:
* HA GLU 67 + HG3 ARG 70 OK 88 89 100 99 5.2-5.5 2593/3.0=88, 2591/3.0=75...(4)
HA GLU 76 - HG3 ARG 70 far 0 60 0 - 7.6-8.2
Violated in 0 structures by 0.00 A.
Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.50 A increased from 5.02 A):
1 out of 2 assignments used, quality = 1.00:
* H ARG 70 + HD3 ARG 70 OK 100 100 100 100 4.8-5.5 989/3.3=97, 2599/1.8=93...(12)
H LEU 73 - HD3 ARG 70 poor 17 60 28 - 6.0-6.6
Violated in 2 structures by 0.00 A.
Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.42 A):
0 out of 1 assignment used, quality = 0.00:
H ARG 66 - HD3 ARG 70 far 0 68 0 - 8.5-10.3
Violated in 20 structures by 4.69 A.
Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A):
1 out of 2 assignments used, quality = 0.99:
* H ARG 70 + HD2 ARG 70 OK 99 99 100 100 4.1-4.6 989/3.3=87, 2597/1.8=62...(12)
H LEU 73 - HD2 ARG 70 far 4 76 5 - 5.3-6.6
Violated in 0 structures by 0.00 A.
Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A):
0 out of 2 assignments used, quality = 0.00:
H ARG 66 - HD2 ARG 70 far 0 68 0 - 8.1-9.4
H LEU 65 - HD2 ARG 70 far 0 81 0 - 9.7-11.1
Violated in 20 structures by 2.64 A.
Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.75 A):
0 out of 2 assignments used, quality = 0.00:
H GLU 67 - HD2 ARG 70 far 0 100 0 - 5.9-7.2
QE PHE 47 - HD2 ARG 70 far 0 90 0 - 9.0-9.6
Violated in 20 structures by 1.40 A.
Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A):
0 out of 2 assignments used, quality = 0.00:
H GLU 67 - HD3 ARG 70 far 0 100 0 - 6.5-8.0
QE PHE 47 - HD3 ARG 70 far 0 90 0 - 9.6-10.5
Violated in 20 structures by 2.55 A.
Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A):
2 out of 2 assignments used, quality = 0.94:
* H ARG 70 + HG3 ARG 70 OK 90 90 100 100 4.4-4.4 989/2.5=95, 2607/1.8=76...(11)
H LEU 73 + HG3 ARG 70 OK 35 49 100 72 4.4-4.6 4.6/997=48, 319/4.1=33...(4)
Violated in 0 structures by 0.00 A.
Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A):
1 out of 1 assignment used, quality = 0.87:
* H ARG 74 + HG3 ARG 70 OK 87 87 100 100 2.8-3.1 3659/1.8=83, 997=76...(10)
Violated in 0 structures by 0.00 A.
Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.02 A):
1 out of 1 assignment used, quality = 0.98:
* H ARG 74 + HD3 ARG 70 OK 98 99 100 100 4.6-5.4 997/3.0=78, 3659/3.0=71...(6)
Violated in 1 structures by 0.02 A.
Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.50 A increased from 5.26 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 74 + HD2 ARG 70 OK 100 100 100 100 4.2-5.6 2605/1.8=84, 3659/3.0=84...(5)
Violated in 11 structures by 0.03 A.
Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.81 A increased from 4.27 A):
1 out of 1 assignment used, quality = 0.77:
* H ARG 70 + HG2 ARG 70 OK 77 77 100 100 4.5-4.6 989/2.5=97, 2.9/1193=84...(9)
Violated in 0 structures by 0.00 A.
Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A):
1 out of 1 assignment used, quality = 0.78:
* H ARG 74 + HG2 ARG 70 OK 78 78 100 100 4.2-4.7 997/1.8=85, 314/1193=73...(7)
Violated in 0 structures by 0.00 A.
Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 70 + HA ARG 70 OK 100 100 100 100 2.8-2.8 2.9=100
Violated in 0 structures by 0.00 A.
Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 74 + HA ARG 70 OK 100 100 100 100 2.7-3.0 314=100, 313/2687=43...(14)
Violated in 0 structures by 0.00 A.
Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A):
1 out of 4 assignments used, quality = 1.00:
* QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.3-2.5 2.5=100
QB GLU 67 - HG2 GLN 71 far 4 81 5 - 3.3-4.7
HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 5.2-6.6
HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.4-9.6
Violated in 0 structures by 0.00 A.
Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A):
2 out of 3 assignments used, quality = 1.00:
HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100
* HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.3-2.8 3.0=100
HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 7.7-10.5
Violated in 0 structures by 0.00 A.
Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A):
1 out of 4 assignments used, quality = 0.99:
* HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100
QB PRO 40 - QG GLN 82 far 0 75 0 - 6.7-8.5
HA ARG 44 - HG3 GLN 71 far 0 83 0 - 7.2-9.4
QB PRO 40 - HG3 GLN 71 far 0 76 0 - 7.8-9.1
Violated in 0 structures by 0.00 A.
Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 5.37 A increased from 4.52 A):
1 out of 3 assignments used, quality = 0.44:
QG ARG 74 + HG2 GLN 71 OK 44 63 100 70 4.9-5.3 286/271=70
QB ALA 63 - HG2 GLN 71 far 0 98 0 - 9.0-9.8
Violated in 0 structures by 0.00 A.
Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A):
0 out of 5 assignments used, quality = 0.00:
QG ARG 74 - HG3 GLN 71 far 6 63 10 - 4.6-6.1
QG ARG 74 - QG GLN 82 far 0 62 0 - 7.7-9.4
QB ALA 63 - HG3 GLN 71 far 0 98 0 - 9.1-10.6
Violated in 20 structures by 1.31 A.
Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A):
0 out of 6 assignments used, quality = 0.00:
QG1 VAL 77 - QG GLN 82 far 0 80 0 - 6.0-8.4
QG1 VAL 88 - QG GLN 82 far 0 88 0 - 8.0-9.4
QG1 VAL 77 - HG3 GLN 71 far 0 81 0 - 8.8-11.6
QG1 VAL 88 - HG3 GLN 371 far 0 89 0 - 8.9-11.1
Violated in 20 structures by 2.86 A.
Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A):
0 out of 3 assignments used, quality = 0.00:
QG1 VAL 88 - HG2 GLN 371 far 0 78 0 - 9.0-9.9
QG1 VAL 77 - HG2 GLN 71 far 0 68 0 - 9.6-11.0
Violated in 20 structures by 2.82 A.
Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A):
0 out of 2 assignments used, quality = 0.00:
HA PRO 75 - QG GLN 82 far 0 99 0 - 6.2-7.4
HA PRO 75 - QG GLN 382 far 0 99 0 - 9.9-11.2
Violated in 20 structures by 2.90 A.
Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A):
1 out of 1 assignment used, quality = 1.00:
* HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 3.4-3.9 3.5=100
Violated in 0 structures by 0.00 A.
Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A):
1 out of 2 assignments used, quality = 0.99:
H TRP 72 + HG2 GLN 71 OK 99 99 100 100 4.1-4.6 2341/2.5=88, 2626/1.8=83...(5)
QE PHE 47 - HG2 GLN 71 far 0 90 0 - 8.4-9.0
Violated in 0 structures by 0.00 A.
Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A):
1 out of 3 assignments used, quality = 0.99:
* HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-3.1 3.5=100
H ALA 43 - HG2 GLN 71 far 0 96 0 - 7.3-8.2
H ALA 42 - HG2 GLN 71 far 0 100 0 - 9.7-10.7
Violated in 0 structures by 0.00 A.
Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A):
1 out of 1 assignment used, quality = 0.98:
* H GLN 71 + HG2 GLN 71 OK 98 98 100 100 1.8-2.3 271=97, 272/1.8=73...(9)
Violated in 0 structures by 0.00 A.
Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.35 A):
1 out of 1 assignment used, quality = 1.00:
* HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 3.4-3.9 3.5=100
Violated in 0 structures by 0.00 A.
Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.46 A):
1 out of 3 assignments used, quality = 0.86:
H TRP 72 + HG3 GLN 71 OK 86 99 88 99 4.1-5.1 2341/2.5=84, 2622/1.8=73...(4)
QE PHE 47 - HG3 GLN 71 far 0 90 0 - 7.8-10.4
HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 8.6-10.1
Violated in 4 structures by 0.13 A.
Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.72 A):
2 out of 5 assignments used, quality = 0.98:
* HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.1-3.1 3.5=100
H GLN 82 + QG GLN 82 OK 62 65 100 95 2.0-3.4 2.9/1348=67, 4.3=65...(5)
H GLU 85 - QG GLN 82 far 0 100 0 - 5.2-6.0
H ALA 43 - HG3 GLN 71 far 0 87 0 - 6.6-7.9
H ALA 42 - HG3 GLN 71 far 0 100 0 - 9.0-10.0
Violated in 0 structures by 0.00 A.
Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A):
1 out of 3 assignments used, quality = 0.92:
* H GLN 71 + HG3 GLN 71 OK 92 92 100 100 2.3-3.3 272=87, 271/1.8=76...(7)
H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.3-7.1
H ARG 74 - QG GLN 82 far 0 65 0 - 8.7-10.0
Violated in 0 structures by 0.00 A.
Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A):
1 out of 2 assignments used, quality = 0.98:
* H GLN 71 + QB GLN 71 OK 98 98 100 100 2.4-2.8 3.4=100
H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.2-10.2
Violated in 0 structures by 0.00 A.
Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A):
1 out of 1 assignment used, quality = 0.98:
* H GLN 71 + HA GLN 71 OK 98 98 100 100 2.7-2.8 2.9=100
Violated in 0 structures by 0.00 A.
Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.38 A):
1 out of 4 assignments used, quality = 0.95:
* H TRP 72 + HA GLN 71 OK 95 95 100 100 3.4-3.5 3.6=100
HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 8.0-9.0
H GLU 67 - HA GLN 71 far 0 60 0 - 8.1-8.8
QE PHE 47 - HA GLN 71 far 0 97 0 - 9.7-9.9
Violated in 0 structures by 0.00 A.
Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A):
1 out of 6 assignments used, quality = 0.83:
* H TRP 72 + QB GLN 71 OK 83 85 100 98 2.9-3.1 4.0=70, 193/275=51...(8)
H GLU 67 - HB3 GLN 64 far 0 63 0 - 5.4-5.7
H GLU 67 - QB GLN 71 far 0 76 0 - 6.4-7.6
QE PHE 47 - HB3 GLN 64 far 0 90 0 - 7.7-9.3
QE PHE 47 - QB GLN 71 far 0 100 0 - 7.8-8.2
HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 9.6-9.8
Violated in 0 structures by 0.00 A.
Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.16 A):
1 out of 6 assignments used, quality = 0.99:
* QB ALA 43 + HB3 TRP 72 OK 99 100 100 100 2.4-2.7 1632/3.0=76, 2635/1.8=61...(13)
QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.3-5.8
QG ARG 48 - HB3 TRP 72 far 0 100 0 - 5.8-8.8
HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.7-9.8
QG ARG 66 - HB3 TRP 72 far 0 76 0 - 8.8-10.0
Violated in 0 structures by 0.00 A.
Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A):
1 out of 4 assignments used, quality = 0.89:
HG LEU 73 + HB3 TRP 72 OK 89 100 90 99 3.4-6.3 2636/1.8=80, 1936/750=76...(7)
QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 6.4-8.5
QD1 LEU 89 - HB3 TRP 72 far 0 68 0 - 7.4-8.5
Violated in 1 structures by 0.05 A.
Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A):
1 out of 5 assignments used, quality = 0.97:
* QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 1.8-1.9 2633/1.8=90, 1632/3.0=86...(9)
QG ARG 48 - HB2 TRP 72 far 0 100 0 - 6.1-8.9
HG LEU 45 - HB2 TRP 72 far 0 100 0 - 6.5-8.7
QG ARG 46 - HB2 TRP 72 far 0 63 0 - 8.0-8.6
Violated in 0 structures by 0.00 A.
Peak 2636 from c13no.peaks (0.79, 3.32, 28.49 ppm; 5.34 A):
1 out of 4 assignments used, quality = 0.89:
HG LEU 73 + HB2 TRP 72 OK 89 100 90 99 4.8-7.2 2634/1.8=83...(6)
QD1 LEU 45 - HB2 TRP 72 far 3 63 5 - 5.6-7.4
QD1 LEU 89 - HB2 TRP 72 far 0 73 0 - 7.0-8.2
Violated in 1 structures by 0.09 A.
Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A):
1 out of 1 assignment used, quality = 0.97:
* HA CYS 69 + HB3 TRP 72 OK 97 97 100 100 2.7-3.1 2553=94, 2638/1.8=76...(7)
Violated in 0 structures by 0.00 A.
Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A):
1 out of 1 assignment used, quality = 0.90:
* HA CYS 69 + HB2 TRP 72 OK 90 90 100 99 4.2-4.7 2637/1.8=82, 123/122=67...(6)
Violated in 0 structures by 0.00 A.
Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A):
1 out of 1 assignment used, quality = 0.60:
* HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 3.9-3.9 3.9=100
Violated in 0 structures by 0.00 A.
Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A):
1 out of 3 assignments used, quality = 0.99:
* H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.2-2.3 228=99, 229/1.8=87...(11)
QE PHE 47 - HB3 TRP 72 far 0 89 0 - 6.0-6.6
HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.1
Violated in 0 structures by 0.00 A.
Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A):
1 out of 2 assignments used, quality = 0.99:
* H LEU 73 + HB3 TRP 72 OK 99 99 100 100 3.0-3.2 750=99, 2646/1.8=74...(7)
H CYS 49 - HB3 TRP 72 far 0 63 0 - 8.7-9.0
Violated in 0 structures by 0.00 A.
Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A):
2 out of 2 assignments used, quality = 0.97:
H ARG 74 + HB3 TRP 72 OK 93 95 100 99 5.3-5.7 289/750=82, 291/228=72...(4)
H GLN 71 + HB3 TRP 72 OK 51 60 100 85 4.6-4.8 4.5/228=75, ~2925=39
Violated in 0 structures by 0.00 A.
Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A):
1 out of 2 assignments used, quality = 0.61:
* H ARG 44 + HB3 TRP 72 OK 61 63 100 97 3.2-3.9 3.7/2633=82, 647/3.9=45...(9)
H ARG 48 - HB3 TRP 72 far 0 63 0 - 6.4-6.9
Violated in 0 structures by 0.00 A.
Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A):
1 out of 1 assignment used, quality = 0.60:
* HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 3.0-3.0 3.9=100
Violated in 0 structures by 0.00 A.
Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A):
1 out of 3 assignments used, quality = 0.99:
* H TRP 72 + HB2 TRP 72 OK 99 99 100 100 3.2-3.4 229=99, 228/1.8=88...(7)
HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.4-6.4
QE PHE 47 - HB2 TRP 72 far 0 89 0 - 7.0-7.7
Violated in 0 structures by 0.00 A.
Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.36 A):
1 out of 2 assignments used, quality = 0.98:
H LEU 73 + HB2 TRP 72 OK 98 99 100 100 4.1-4.3 750/1.8=89, 4.6=84...(6)
H CYS 49 - HB2 TRP 72 far 0 63 0 - 8.8-9.1
Violated in 0 structures by 0.00 A.
Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.50 A increased from 5.23 A):
0 out of 2 assignments used, quality = 0.00:
! H ARG 74 - HB2 TRP 72 far 0 98 0 - 6.1-6.5
H ARG 48 - HB2 TRP 72 far 0 60 0 - 6.6-7.1
Violated in 20 structures by 0.36 A.
Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A):
1 out of 9 assignments used, quality = 0.98:
HB2 LEU 86 + HA LEU 73 OK 98 99 100 99 3.7-4.3 3055/3061=84...(7)
HG2 ARG 78 - HA LEU 73 lone 4 100 45 9 4.2-5.9 ~2801=6, ~2809=2
HB3 ARG 74 - HA LEU 73 far 4 71 5 - 4.8-6.1
QE MET 83 - HA LEU 73 far 0 100 0 - 5.4-6.4
QB LEU 84 - HA LEU 373 far 0 89 0 - 5.9-7.2
HG2 ARG 70 - HA LEU 73 far 0 63 0 - 7.4-7.8
QB LEU 84 - HA LEU 73 far 0 89 0 - 8.5-9.1
QE MET 83 - HA LEU 373 far 0 100 0 - 8.9-9.8
QB ARG 48 - HA LEU 73 far 0 97 0 - 9.9-11.6
Violated in 1 structures by 0.01 A.
Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A):
1 out of 4 assignments used, quality = 1.00:
*?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.4-2.8 1899=96, 753/3.0=91...(9)
QD2 LEU 87 - HA LEU 373 far 2 65 3 - 4.7-5.2
QD2 LEU 87 - HA LEU 73 far 0 65 0 - 7.1-8.2
QD2 LEU 68 - HA LEU 73 far 0 100 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A):
1 out of 3 assignments used, quality = 0.91:
QD1 LEU 86 + HA LEU 73 OK 91 92 100 99 1.7-2.1 3061=92, 3068/1783=64...(8)
?HB3 LEU 73 - HA LEU 73 lone 4 91 100 4 2.4-2.8 1932/1783=4
QD1 LEU 86 - HA LEU 373 far 0 92 0 - 9.7-10.9
Violated in 0 structures by 0.00 A.
Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A):
1 out of 1 assignment used, quality = 0.99:
* HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.4-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A):
1 out of 4 assignments used, quality = 1.00:
* HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.4-3.0 3.0=100
HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.9-5.9
HA ARG 74 - HB3 GLU 381 far 0 86 0 - 8.5-10.3
HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 9.1-11.2
Violated in 0 structures by 0.00 A.
Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A):
1 out of 1 assignment used, quality = 0.99:
* HA ARG 74 + QD ARG 74 OK 99 99 100 100 3.3-4.2 4.3=93, 1265/2.1=92...(5)
Violated in 1 structures by 0.00 A.
Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A):
1 out of 2 assignments used, quality = 0.99:
* HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.4-2.5 3.4=100
HA PHE 50 - HG LEU 45 far 0 60 0 - 8.7-11.5
Violated in 0 structures by 0.00 A.
Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.67 A increased from 4.40 A):
1 out of 3 assignments used, quality = 0.48:
* HA ARG 70 + QG ARG 74 OK 48 57 100 85 4.4-4.7 3.5/286=54, 2610/4.2=35...(4)
HD2 PRO 109 - HG LEU 45 far 0 50 0 - 7.2-13.0
HA MET 83 - QG ARG 74 far 0 90 0 - 7.2-8.0
Violated in 2 structures by 0.01 A.
Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A):
1 out of 4 assignments used, quality = 1.00:
* QD ARG 74 + QG ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100
HD3 PRO 75 - QG ARG 74 far 0 85 0 - 4.6-4.6
HD2 ARG 44 - HG LEU 45 far 0 51 0 - 5.4-9.4
HD2 ARG 44 - QG ARG 74 far 0 93 0 - 9.3-10.8
Violated in 0 structures by 0.00 A.
Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A):
0 out of 2 assignments used, quality = 0.00:
HG2 GLU 41 - HG LEU 45 far 0 57 0 - 5.7-8.5
HG2 GLU 41 - QG ARG 74 far 0 99 0 - 8.6-11.1
Violated in 20 structures by 2.30 A.
Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A):
0 out of 1 assignment used, quality = 0.00:
HG2 GLU 41 - QD ARG 74 far 0 100 0 - 7.4-11.4
Violated in 20 structures by 5.06 A.
Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A):
1 out of 3 assignments used, quality = 1.00:
* QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100
QB ALA 43 - QD ARG 74 far 0 78 0 - 4.3-6.0
Violated in 0 structures by 0.00 A.
Peak 2660 from c13no.peaks (1.80, 1.59, 27.31 ppm; 2.90 A):
1 out of 8 assignments used, quality = 1.00:
* HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.2-2.5 2.5=100
HB3 GLU 41 - HG LEU 45 far 3 58 5 - 3.4-7.1
QB ARG 48 - HG LEU 45 far 0 44 0 - 4.9-6.6
HG LEU 84 - QG ARG 374 far 0 89 0 - 5.7-7.9
QE MET 83 - QG ARG 74 far 0 63 0 - 6.2-7.0
HG LEU 86 - QG ARG 74 far 0 100 0 - 6.7-8.6
QE MET 83 - QG ARG 374 far 0 63 0 - 9.2-10.1
HG LEU 87 - QG ARG 374 far 0 99 0 - 9.9-10.9
Violated in 0 structures by 0.00 A.
Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100
QB ARG 46 - HG LEU 45 poor 16 60 38 71 3.0-6.7 684/5.3=15, ~1952=14...(10)
QB ARG 46 - QG ARG 74 far 0 100 0 - 9.0-9.7
HB3 GLU 81 - QG ARG 374 far 0 89 0 - 9.6-11.1
Violated in 0 structures by 0.00 A.
Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A):
1 out of 5 assignments used, quality = 0.99:
* QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.0-3.4 3.3=100
HD3 PRO 75 - HB3 ARG 74 far 0 73 0 - 5.0-5.1
HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 5.6-7.5
HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 5.7-7.9
QD ARG 74 - HB3 GLU 41 far 0 91 0 - 9.0-11.8
Violated in 0 structures by 0.00 A.
Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.89 A):
1 out of 6 assignments used, quality = 0.96:
* QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.1-2.9 3.3=100
HA LEU 73 - HB2 ARG 74 far 0 63 0 - 4.5-6.1
HD3 PRO 75 - HB2 ARG 74 far 0 60 0 - 4.9-5.0
HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 6.4-8.1
HD2 ARG 70 - HB3 GLU 381 far 0 63 0 - 6.8-8.9
HD3 PRO 75 - HB3 GLU 381 far 0 46 0 - 7.2-8.7
Violated in 0 structures by 0.00 A.
Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A):
1 out of 7 assignments used, quality = 1.00:
* QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100
QG ARG 66 - HB3 GLU 381 far 0 85 0 - 5.6-8.2
QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.6-7.4
QG ARG 66 - HB3 GLU 413 far 0 75 0 - 8.3-9.3
QG ARG 74 - HB3 GLU 381 far 0 86 0 - 9.6-11.1
Violated in 0 structures by 0.00 A.
Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A):
1 out of 5 assignments used, quality = 1.00:
* QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.2-2.5 2.5=100
HG LEU 45 - HB3 GLU 41 far 4 54 8 - 3.4-7.1
QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.4-6.7
QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.0-7.7
Violated in 0 structures by 0.00 A.
Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100
QB ARG 46 - HB3 GLU 41 far 0 93 0 - 8.2-8.9
Violated in 0 structures by 0.00 A.
Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A):
1 out of 12 assignments used, quality = 1.00:
* HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100
HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.0-7.0
HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 5.1-5.2
QE MET 83 - HB2 ARG 74 far 0 63 0 - 5.2-6.3
QE MET 83 - HB3 GLU 81 far 0 48 0 - 6.2-7.1
HG LEU 86 - HB2 ARG 74 far 0 100 0 - 6.7-9.1
HG LEU 84 - HB2 ARG 374 far 0 89 0 - 7.1-9.2
HG LEU 86 - HB3 GLU 81 far 0 85 0 - 7.5-11.2
HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 8.3-10.6
HG LEU 87 - HB3 GLU 81 far 0 84 0 - 9.0-11.8
QE MET 83 - HB3 GLU 381 far 0 48 0 - 9.0-10.7
QE MET 83 - HB2 ARG 374 far 0 63 0 - 9.5-10.6
Violated in 0 structures by 0.00 A.
Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A):
0 out of 2 assignments used, quality = 0.00:
H ARG 46 - QD ARG 74 far 0 100 0 - 9.6-11.9
H LEU 87 - QD ARG 74 far 0 73 0 - 10.0-12.1
Violated in 20 structures by 4.65 A.
Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.50 A increased from 5.04 A):
2 out of 2 assignments used, quality = 0.67:
H LEU 73 + QD ARG 74 OK 55 89 100 62 4.0-5.9 289/5.2=62
H ARG 78 + QD ARG 74 OK 26 87 90 33 5.2-6.3 2672/3.3=32
Violated in 0 structures by 0.00 A.
Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A):
0 out of 1 assignment used, quality = 0.00:
H LEU 84 - HA ARG 374 far 0 98 0 - 7.6-8.2
Violated in 20 structures by 4.15 A.
Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 5.50 A increased from 4.76 A):
1 out of 1 assignment used, quality = 0.80:
* H TRP 72 + HA ARG 74 OK 80 93 100 85 5.6-6.0 291/3.0=85
Violated in 20 structures by 0.26 A.
Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 4.27 A increased from 3.80 A):
1 out of 3 assignments used, quality = 0.63:
H ARG 78 + HB3 ARG 74 OK 63 97 100 65 3.8-4.1 301/4.8=30, 296/1012=29...(5)
H ARG 108 - HB3 GLU 41 far 0 72 0 - 8.2-9.8
H LEU 84 - HB3 ARG 374 far 0 97 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A):
0 out of 4 assignments used, quality = 0.00:
H ARG 78 - QG ARG 74 far 0 100 0 - 5.3-5.7
H CYS 49 - HG LEU 45 far 0 60 0 - 5.6-7.3
H ARG 108 - HG LEU 45 far 0 54 0 - 8.1-13.0
H LEU 84 - QG ARG 374 far 0 83 0 - 8.7-9.2
Violated in 20 structures by 0.99 A.
Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.13 A):
0 out of 1 assignment used, quality = 0.00:
H SER 111 - HG LEU 45 far 0 34 0 - 9.0-13.0
Violated in 20 structures by 5.84 A.
Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A):
1 out of 3 assignments used, quality = 0.99:
* HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100
HD3 ARG 70 - HD2 PRO 75 far 2 83 3 - 4.1-4.8
QD ARG 74 - HD2 PRO 75 far 0 97 0 - 5.1-6.0
Violated in 0 structures by 0.00 A.
Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A):
1 out of 5 assignments used, quality = 0.89:
HB3 ARG 78 + HA PRO 75 OK 89 96 100 93 2.3-2.7 1645/1643=76...(4)
?HB3 LEU 73 - HA PRO 75 poor 17 57 100 30 4.5-4.7 2678/3.6=17, 2682/3.6=15
HG3 ARG 70 - HA PRO 75 far 0 96 0 - 6.3-7.1
HB3 ARG 78 - HA PRO 375 far 0 96 0 - 9.4-10.5
Violated in 0 structures by 0.00 A.
Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 4.43 A increased from 3.73 A):
1 out of 7 assignments used, quality = 1.00:
HG LEU 84 + HD3 PRO 375 OK 100 100 100 100 2.8-4.4 2.1/8315=96, ~3006=64...(5)
HB3 ARG 74 - HD3 PRO 75 far 6 76 8 - 5.0-5.1
HG LEU 86 - HD3 PRO 75 far 0 92 0 - 7.2-8.8
HG LEU 87 - HD3 PRO 375 far 0 96 0 - 7.6-9.5
HG LEU 86 - HD3 PRO 375 far 0 92 0 - 8.7-12.5
HG LEU 87 - HD3 PRO 75 far 0 96 0 - 9.4-12.0
HG LEU 84 - HD3 PRO 75 far 0 100 0 - 9.9-11.4
Violated in 0 structures by 0.00 A.
Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A):
2 out of 5 assignments used, quality = 0.99:
HG3 ARG 70 + HD3 PRO 75 OK 99 100 100 99 3.0-3.9 2682/1.8=63...(8)
?HB3 LEU 73 + HD3 PRO 75 OK 26 58 100 44 2.2-3.4 2682/1.8=18, 2676/3.6=13...(4)
HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 4.9-5.3
HB3 ARG 78 - HD3 PRO 375 far 0 100 0 - 9.8-10.6
Violated in 0 structures by 0.00 A.
Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A):
2 out of 3 assignments used, quality = 0.98:
HB2 LEU 73 + HD3 PRO 75 OK 94 95 100 99 2.4-3.4 1.8/2681=73, ~3264=56...(9)
?HB3 LEU 73 + HD3 PRO 75 OK 65 91 100 72 2.2-3.4 998/2704=38, 752/2703=35
Violated in 0 structures by 0.00 A.
Peak 2680 from c13no.peaks (0.75, 3.18, 51.25 ppm; 3.96 A):
2 out of 6 assignments used, quality = 0.99:
QD1 LEU 84 + HD3 PRO 375 OK 98 98 100 100 1.8-2.1 8315=98, 3006/1.8=82...(11)
?HB3 LEU 73 + HD3 PRO 75 OK 74 96 100 77 2.2-3.4 2697/2.9=34, 2683/1.8=30...(5)
QD1 LEU 87 - HD3 PRO 375 far 0 98 0 - 6.0-7.1
QD1 LEU 84 - HD3 PRO 75 far 0 98 0 - 7.0-7.7
QD1 LEU 87 - HD3 PRO 75 far 0 98 0 - 8.8-10.2
Violated in 0 structures by 0.00 A.
Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A):
1 out of 3 assignments used, quality = 0.93:
?HB3 LEU 73 + HD3 PRO 75 OK 93 100 100 93 2.2-3.4 999/2704=62...(6)
QG1 VAL 88 - HD3 PRO 375 far 0 68 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A):
2 out of 3 assignments used, quality = 0.99:
HG3 ARG 70 + HD2 PRO 75 OK 99 100 100 99 2.4-3.2 2678/1.8=60, 997/313=56...(8)
?HB3 LEU 73 + HD2 PRO 75 OK 23 58 85 45 3.9-5.1 2678/1.8=20, 997/313=13...(4)
HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 5.5-6.0
Violated in 0 structures by 0.00 A.
Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.16 A):
2 out of 4 assignments used, quality = 0.96:
QD1 LEU 84 + HD2 PRO 375 OK 93 93 100 100 3.0-3.4 3006=93, 8315/1.8=90...(9)
?HB3 LEU 73 + HD2 PRO 75 OK 46 96 58 84 3.9-5.1 2680/1.8=41, 2697/2.9=35...(5)
QD1 LEU 87 - HD2 PRO 375 far 0 93 0 - 7.2-8.3
QD1 LEU 84 - HD2 PRO 75 far 0 93 0 - 8.2-8.9
Violated in 0 structures by 0.00 A.
Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 4.55 A increased from 3.83 A):
2 out of 5 assignments used, quality = 1.00:
HG LEU 84 + HD2 PRO 375 OK 100 100 100 100 3.7-5.0 2.1/3006=92, 2677/1.8=81...(5)
* HB3 ARG 74 + HD2 PRO 75 OK 74 76 100 97 4.3-4.8 4.8=84, 4.1/313=64...(4)
HG LEU 86 - HD2 PRO 75 far 0 92 0 - 8.8-10.3
HG LEU 87 - HD2 PRO 375 far 0 96 0 - 9.1-11.0
HG LEU 86 - HD2 PRO 375 far 0 92 0 - 9.9-13.7
Violated in 0 structures by 0.00 A.
Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A):
2 out of 7 assignments used, quality = 0.99:
* QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100
QB GLU 76 + HD2 PRO 75 OK 59 100 73 82 3.9-4.6 3.4/310=38, 1017/304=27...(6)
QB ARG 70 - HD2 PRO 75 far 0 89 0 - 4.3-4.9
HB2 GLU 81 - HD2 PRO 375 far 0 87 0 - 5.8-7.4
QB GLN 82 - HD2 PRO 75 far 0 100 0 - 8.0-8.8
QB GLN 82 - HD2 PRO 375 far 0 100 0 - 8.5-9.2
QG PRO 75 - HD2 PRO 375 far 0 98 0 - 9.4-10.5
Violated in 0 structures by 0.00 A.
Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A):
1 out of 4 assignments used, quality = 1.00:
* QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.5-3.5 2.9=100
QB PRO 75 - HD2 PRO 375 far 0 100 0 - 7.8-8.9
QB GLU 67 - HD2 PRO 75 far 0 60 0 - 8.5-9.4
QB GLU 85 - HD2 PRO 375 far 0 57 0 - 8.9-9.4
Violated in 0 structures by 0.00 A.
Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.45 A increased from 4.19 A):
1 out of 1 assignment used, quality = 1.00:
HA ARG 70 + HD2 PRO 75 OK 100 100 100 100 3.9-4.4 1188/1.8=91...(8)
Violated in 0 structures by 0.00 A.
Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A):
1 out of 1 assignment used, quality = 0.99:
HA ARG 70 + HD3 PRO 75 OK 99 99 100 100 3.2-3.8 1188=92, 2996/8315=70...(10)
Violated in 0 structures by 0.00 A.
Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A):
1 out of 3 assignments used, quality = 1.00:
* HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100
HA GLN 71 - HD3 PRO 75 far 0 76 0 - 6.3-6.8
HB3 SER 79 - HD3 PRO 375 far 0 100 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.87 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.75 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A):
0 out of 2 assignments used, quality = 0.00:
HB2 LYS 80 - HA PRO 375 far 0 100 0 - 4.4-5.6
HB2 LYS 80 - HA PRO 75 far 0 100 0 - 7.7-8.4
Violated in 20 structures by 1.64 A.
Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A):
0 out of 6 assignments used, quality = 0.00:
HB3 ARG 74 - HA PRO 75 far 0 99 0 - 5.0-5.4
HG LEU 84 - HA PRO 375 far 0 95 0 - 6.2-7.2
HG LEU 86 - HA PRO 75 far 0 100 0 - 6.6-8.9
HG LEU 84 - HA PRO 75 far 0 95 0 - 8.2-10.3
HG LEU 87 - HA PRO 75 far 0 100 0 - 9.8-12.9
HG LEU 87 - HA PRO 375 far 0 100 0 - 9.9-11.9
Violated in 20 structures by 1.47 A.
Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 4.46 A increased from 3.96 A):
1 out of 6 assignments used, quality = 0.88:
QG2 VAL 77 + HA PRO 75 OK 88 95 100 93 4.1-4.5 1738/2714=58...(4)
?HB3 LEU 73 - HA PRO 75 lone 19 100 100 19 4.5-4.7 2681/3.6=19
QG1 VAL 77 - HA PRO 75 far 0 100 0 - 6.0-6.4
QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.4-7.4
QD2 LEU 86 - HA PRO 375 far 0 98 0 - 9.2-11.4
Violated in 1 structures by 0.00 A.
Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A):
2 out of 6 assignments used, quality = 0.99:
QD1 LEU 84 + HA PRO 375 OK 98 98 100 100 4.1-4.5 3007=97, 8315/3.6=75...(5)
?HB3 LEU 73 + HA PRO 75 OK 70 96 100 73 4.5-4.7 2697/2.2=39, 2680/3.6=37
QD1 LEU 84 - HA PRO 75 far 0 98 0 - 6.0-6.8
QD1 LEU 87 - HA PRO 375 far 0 98 0 - 8.3-9.5
QD1 LEU 87 - HA PRO 75 far 0 98 0 - 9.0-10.5
Violated in 0 structures by 0.00 A.
Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.25 A increased from 3.06 A):
1 out of 3 assignments used, quality = 0.71:
HB2 LYS 80 + QB PRO 375 OK 71 100 100 71 1.9-3.3 289/2879=31, 1014/4.0=29...(5)
HB2 LYS 80 - QB PRO 75 far 0 100 0 - 6.7-7.3
QB ARG 66 - QB PRO 75 far 0 99 0 - 8.7-9.5
Violated in 4 structures by 0.01 A.
Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A):
2 out of 6 assignments used, quality = 0.99:
QD1 LEU 84 + QB PRO 375 OK 98 98 100 100 2.4-2.9 8315/2.9=76, 3006/2.9=68...(8)
?HB3 LEU 73 + QB PRO 75 OK 67 96 100 70 3.7-4.3 2680/2.9=37, 2695/2.2=35
QD1 LEU 84 - QB PRO 75 far 0 98 0 - 5.0-5.5
QD1 LEU 87 - QB PRO 375 far 0 98 0 - 6.5-7.7
QD1 LEU 87 - QB PRO 75 far 0 98 0 - 7.7-9.1
Violated in 0 structures by 0.00 A.
Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A):
1 out of 3 assignments used, quality = 1.00:
* HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100
HA PRO 75 - QG PRO 375 far 0 100 0 - 6.6-7.6
HA GLN 107 - HG LEU 93 far 0 73 0 - 9.8-11.4
Violated in 0 structures by 0.00 A.
Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.95 A):
1 out of 10 assignments used, quality = 1.00:
* HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100
HA PRO 112 - HG LEU 93 lone 7 73 55 17 4.1-7.0 3742/1684=10, 108/3284=8
HA GLN 105 - HG LEU 93 far 0 58 0 - 4.8-6.9
HA PHE 92 - HG LEU 93 far 0 94 0 - 5.8-7.4
HB3 SER 79 - QG PRO 375 far 0 100 0 - 6.3-6.6
HA GLN 71 - QG PRO 75 far 0 76 0 - 7.2-7.7
HB3 SER 111 - HG LEU 93 far 0 95 0 - 7.8-10.5
HA ILE 100 - HG LEU 93 far 0 94 0 - 8.3-10.8
HD2 PRO 75 - QG PRO 375 far 0 100 0 - 9.4-10.5
HB3 SER 79 - QG PRO 75 far 0 100 0 - 9.5-9.9
Violated in 0 structures by 0.00 A.
Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A):
1 out of 4 assignments used, quality = 0.97:
* HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100
HD3 PRO 75 - QB PRO 375 far 0 97 0 - 6.9-7.9
QD ARG 74 - QB PRO 75 far 0 99 0 - 7.0-7.6
HD3 ARG 70 - QB PRO 75 far 0 71 0 - 7.0-7.7
Violated in 0 structures by 0.00 A.
Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A):
1 out of 5 assignments used, quality = 0.99:
HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100
HD3 ARG 70 - QG PRO 75 far 0 83 0 - 5.3-6.0
QD ARG 74 - QG PRO 75 far 0 97 0 - 6.3-7.1
HD2 ARG 44 - HG LEU 93 far 0 97 0 - 6.8-9.4
HD3 PRO 75 - QG PRO 375 far 0 99 0 - 8.4-9.4
Violated in 0 structures by 0.00 A.
Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A):
1 out of 1 assignment used, quality = 0.99:
H LEU 73 + HD3 PRO 75 OK 99 100 100 99 4.4-4.7 290/2704=76, 2707/1.8=70...(6)
Violated in 0 structures by 0.00 A.
Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 74 + HD3 PRO 75 OK 100 100 100 100 2.7-2.9 313/1.8=89, 4.8=63...(12)
Violated in 0 structures by 0.00 A.
Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A):
1 out of 1 assignment used, quality = 0.97:
* H GLU 76 + HD3 PRO 75 OK 97 97 100 100 3.8-3.9 310/1.8=93, 311=80...(8)
Violated in 0 structures by 0.00 A.
Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 74 + HD2 PRO 75 OK 100 100 100 100 3.1-3.3 313=100, 2704/1.8=76...(12)
Violated in 0 structures by 0.00 A.
Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 5.50 A increased from 4.79 A):
1 out of 1 assignment used, quality = 1.00:
H LEU 73 + HD2 PRO 75 OK 100 100 100 100 5.3-5.6 290/313=91, 2703/1.8=90...(5)
Violated in 7 structures by 0.01 A.
Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.15 A):
1 out of 3 assignments used, quality = 0.78:
H ARG 78 + HA PRO 75 OK 78 83 100 94 3.0-3.3 1647/1643=60, 296/3.6=46...(5)
H LEU 84 - HA PRO 75 far 0 100 0 - 6.9-7.4
H LEU 84 - HA PRO 375 far 0 100 0 - 7.1-7.5
Violated in 0 structures by 0.00 A.
Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.13 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A):
1 out of 2 assignments used, quality = 0.97:
* H GLU 76 + HA PRO 75 OK 97 97 100 100 3.4-3.5 3.6=100
H GLU 76 - HA PRO 375 far 0 97 0 - 9.8-10.9
Violated in 0 structures by 0.00 A.
Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 4.66 A increased from 3.73 A):
1 out of 2 assignments used, quality = 0.97:
H LEU 93 + HG LEU 93 OK 97 97 100 100 2.7-4.5 3294/2.1=87, 766/2.1=87...(12)
H LEU 62 - HG LEU 393 far 0 85 0 - 9.6-12.0
Violated in 0 structures by 0.00 A.
Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.75 A):
1 out of 2 assignments used, quality = 1.00:
H GLU 76 + QG PRO 75 OK 100 100 100 100 2.4-2.9 4.7=100
H GLU 76 - QG PRO 375 far 0 100 0 - 9.3-10.4
Violated in 0 structures by 0.00 A.
Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A):
2 out of 6 assignments used, quality = 1.00:
* QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100
QG2 ILE 100 + HG13 ILE 100 OK 93 95 100 98 2.9-3.0 3.2=71, 3.2/424=31...(18)
QD2 LEU 122 - HG13 ILE 100 poor 19 85 23 - 2.0-4.8
QD1 LEU 122 - HG13 ILE 100 poor 12 87 35 39 2.9-4.7 4005/424=21, 4013/1.8=10...(7)
QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 5.0-5.8
QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 8.8-9.4
Violated in 0 structures by 0.00 A.
Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A):
1 out of 2 assignments used, quality = 1.00:
* HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100
HB3 LEU 122 - QD1 ILE 100 far 0 99 0 - 3.8-6.0
Violated in 0 structures by 0.00 A.
Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A):
1 out of 1 assignment used, quality = 0.99:
* HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A):
0 out of 2 assignments used, quality = 0.00:
QD1 LEU 65 - QD1 ILE 400 far 0 98 0 - 8.6-9.9
QD2 LEU 89 - QD1 ILE 100 far 0 71 0 - 9.0-9.6
Violated in 20 structures by 5.65 A.
Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 4.05 A increased from 3.24 A):
1 out of 7 assignments used, quality = 0.84:
QB GLU 99 + QD1 ILE 100 OK 84 85 100 99 3.6-4.1 3474/2.1=61, 4.0/3488=49...(12)
HB2 GLU 125 - QD1 ILE 100 far 5 99 5 - 4.3-10.2
HB2 GLN 101 - QD1 ILE 100 far 0 99 0 - 5.6-5.7
HB3 PRO 58 - QD1 ILE 400 far 0 97 0 - 6.1-6.9
QG PRO 126 - QD1 ILE 100 far 0 100 0 - 6.9-11.5
HG3 GLN 101 - QD1 ILE 100 far 0 96 0 - 7.8-8.0
QB GLN 105 - QD1 ILE 100 far 0 57 0 - 8.3-9.5
Violated in 1 structures by 0.00 A.
Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A):
2 out of 5 assignments used, quality = 0.98:
* HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 1.9-2.0 2.3/2728=63, 2.3/2731=57...(26)
HB VAL 119 + QD1 ILE 100 OK 38 73 68 77 3.1-5.9 3.0/2730=32, ~3953=30...(8)
QG GLU 125 - QD1 ILE 100 far 0 97 0 - 4.5-9.7
HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 7.5-13.6
QB GLN 107 - QD1 ILE 100 far 0 100 0 - 7.6-9.3
Violated in 0 structures by 0.00 A.
Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 4.49 A):
1 out of 1 assignment used, quality = 0.95:
* HB2 PRO 97 + QD1 ILE 100 OK 95 97 98 100 3.4-3.6 3396=97, 3.0/2728=82...(23)
Violated in 1 structures by 0.03 A.
Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A):
1 out of 3 assignments used, quality = 0.97:
HD3 PRO 97 + QD1 ILE 100 OK 97 100 98 100 2.7-3.0 1.8/2731=64, 2.3/2726=45...(24)
QD ARG 124 - QD1 ILE 100 far 0 89 0 - 4.0-8.6
QD ARG 103 - QD1 ILE 100 far 0 99 0 - 4.1-7.2
Violated in 1 structures by 0.06 A.
Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 4.06 A increased from 3.82 A):
1 out of 1 assignment used, quality = 1.00:
* QD ARG 123 + QD1 ILE 100 OK 100 100 100 100 2.7-4.0 4026=87, 2.6/4039=70...(10)
Violated in 0 structures by 0.00 A.
Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.72 A increased from 4.44 A):
1 out of 1 assignment used, quality = 0.87:
* HA VAL 119 + QD1 ILE 100 OK 87 92 100 95 2.8-4.7 3946/3.2=47, ~3953=46...(6)
Violated in 1 structures by 0.00 A.
Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.65 A):
1 out of 8 assignments used, quality = 1.00:
HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 2.2-2.6 1.8/2728=80, 3375/2.1=51...(25)
HA GLU 54 - QD1 ILE 400 far 0 92 0 - 5.0-6.2
QA GLY 128 - QD1 ILE 100 far 0 78 0 - 5.7-14.8
HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 6.2-6.3
HA VAL 104 - QD1 ILE 100 far 0 85 0 - 6.4-8.1
HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 6.6-11.6
HD3 PRO 58 - QD1 ILE 400 far 0 100 0 - 7.2-7.9
HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 9.9-10.3
Violated in 1 structures by 0.01 A.
Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.71 A increased from 3.50 A):
1 out of 2 assignments used, quality = 0.99:
* HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.3-3.7 4.1=73, 424/2.1=67...(15)
HA PHE 92 - QD1 ILE 100 far 0 68 0 - 9.1-9.8
Violated in 0 structures by 0.00 A.
Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A):
1 out of 1 assignment used, quality = 0.93:
* HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 2.1-2.3 424=93, 3482/1.8=72...(18)
Violated in 0 structures by 0.00 A.
Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 76 + HA GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.3-3.2 1005=97, 1011/1.8=85...(10)
Violated in 0 structures by 0.00 A.
Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.8 3.4=100
Violated in 0 structures by 0.00 A.
Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100
QG GLU 125 + QG GLU 125 OK 62 62 - 100
Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.66 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.9-4.2 1011=99, 1005/1.8=90...(9)
Violated in 0 structures by 0.00 A.
Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.83 A increased from 3.40 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 3.5-4.0 2747=90, 1.8/2744=77...(8)
Violated in 3 structures by 0.02 A.
Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.72 A increased from 3.50 A):
1 out of 2 assignments used, quality = 0.99:
* HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.5-3.7 2748=88, 1.8/2743=71...(9)
HG2 GLU 81 - HA GLU 376 far 0 73 0 - 8.0-11.7
Violated in 3 structures by 0.00 A.
Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.29 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.3 2.5=100
Violated in 0 structures by 0.00 A.
Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A):
1 out of 2 assignments used, quality = 0.99:
* HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.4-2.5 2.5=100
HG2 GLU 81 - QB GLU 376 far 0 73 0 - 6.6-9.8
Violated in 0 structures by 0.00 A.
Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 3.96 A):
1 out of 5 assignments used, quality = 1.00:
* HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.5-4.0 2743=100, 2744/1.8=81...(8)
HA LEU 118 - QG GLU 125 far 0 81 0 - 6.4-14.2
HA2 GLY 57 - QG GLU 425 far 0 76 0 - 9.0-13.9
HA GLU 67 - HG3 GLU 76 far 0 92 0 - 9.0-13.1
HA ARG 103 - QG GLU 125 far 0 71 0 - 9.5-14.3
Violated in 0 structures by 0.00 A.
Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.87 A increased from 3.64 A):
1 out of 1 assignment used, quality = 1.00:
* HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 3.5-3.7 2744=99, 2743/1.8=76...(9)
Violated in 0 structures by 0.00 A.
Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A):
1 out of 3 assignments used, quality = 0.99:
* HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100
HG2 GLU 81 - HG3 GLU 376 far 0 73 0 - 7.5-13.5
HB2 PRO 98 - QG GLU 125 far 0 81 0 - 8.8-19.2
Violated in 0 structures by 0.00 A.
Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 4.03 A increased from 3.58 A):
2 out of 9 assignments used, quality = 1.00:
QG2 VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.0-4.0 8159=89, ~2779=61...(10)
QG1 VAL 77 + HG3 GLU 76 OK 74 93 80 100 2.5-5.5 2779/1.8=89, 2.1/8159=64...(8)
QD2 LEU 122 - QG GLU 125 far 5 60 8 - 4.1-8.2
QD1 ILE 100 - QG GLU 125 far 4 78 5 - 4.5-9.7
QD1 LEU 122 - QG GLU 125 far 0 62 0 - 5.7-9.1
QG2 ILE 100 - QG GLU 125 far 0 76 0 - 7.3-10.1
QD2 LEU 118 - QG GLU 125 far 0 50 0 - 8.1-14.1
QQG VAL 104 - QG GLU 125 far 0 68 0 - 8.8-11.3
Violated in 0 structures by 0.00 A.
Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A):
2 out of 4 assignments used, quality = 1.00:
QG2 VAL 77 + HG2 GLU 76 OK 99 100 100 99 2.3-3.1 2.1/2779=66, 8159/1.8=61...(10)
QG1 VAL 77 + HG2 GLU 76 OK 73 93 80 98 2.1-4.4 2779=79, ~8159=38...(9)
QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 9.9-11.0
Violated in 0 structures by 0.00 A.
Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A):
1 out of 3 assignments used, quality = 1.00:
H VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.4-4.1 1015/1.8=90, 1017/2.5=85...(6)
H ARG 123 - QG GLU 125 far 5 62 8 - 4.6-8.4
H ALA 117 - QG GLU 125 far 0 54 0 - 9.3-16.7
Violated in 0 structures by 0.00 A.
Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A):
1 out of 1 assignment used, quality = 0.97:
* H VAL 77 + QB GLU 76 OK 97 97 100 100 3.6-3.8 4.0=100
Violated in 0 structures by 0.00 A.
Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.07 A):
1 out of 1 assignment used, quality = 0.97:
* H VAL 77 + HA GLU 76 OK 97 97 100 100 3.3-3.4 3.5=100
Violated in 0 structures by 0.00 A.
Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 3.89 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 78 + HB VAL 77 OK 100 100 100 100 3.5-4.1 1024=100, 1027/2.1=82...(7)
Violated in 4 structures by 0.04 A.
Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A):
1 out of 3 assignments used, quality = 0.97:
* H VAL 77 + QG1 VAL 77 OK 97 97 100 100 3.2-3.9 3.9=91, 1737/2.1=84...(11)
H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.6-7.1
H ALA 61 - QG1 VAL 388 far 0 100 0 - 7.1-7.5
Violated in 3 structures by 0.01 A.
Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 4.19 A increased from 3.95 A):
1 out of 3 assignments used, quality = 0.87:
H ARG 78 + QG1 VAL 77 OK 87 87 100 100 3.3-4.2 4.3=90, 1738/2.1=88...(7)
H LEU 84 - QG1 VAL 88 far 0 100 0 - 7.1-7.7
H CYS 49 - QG1 VAL 388 far 0 88 0 - 8.8-9.6
Violated in 0 structures by 0.00 A.
Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.45 A):
1 out of 1 assignment used, quality = 0.98:
H SER 79 + QG2 VAL 77 OK 98 99 100 100 5.5-5.7 1035/1729=84...(7)
Violated in 20 structures by 0.22 A.
Peak 2767 from c13no.peaks (8.66, 0.91, 21.81 ppm; 4.02 A):
1 out of 1 assignment used, quality = 0.97:
H ARG 66 + QG1 VAL 388 OK 97 97 100 100 2.7-3.3 945=96, 944/2.1=73...(19)
Violated in 0 structures by 0.00 A.
Peak 2769 from c13no.peaks (9.15, 0.91, 21.81 ppm; 4.82 A):
1 out of 1 assignment used, quality = 1.00:
* H PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.9-3.4 1169=100, 413/1159=68...(11)
Violated in 0 structures by 0.00 A.
Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A):
1 out of 1 assignment used, quality = 0.80:
H GLU 76 + QG1 VAL 77 OK 80 100 80 100 4.5-5.7 1741/2.1=87, 294/3.9=78...(9)
Violated in 4 structures by 0.17 A.
Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A):
1 out of 1 assignment used, quality = 0.97:
* H VAL 77 + HA VAL 77 OK 97 97 100 100 2.9-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A):
1 out of 1 assignment used, quality = 0.87:
* H ARG 78 + HA VAL 77 OK 87 87 100 100 3.5-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A):
1 out of 1 assignment used, quality = 0.97:
* H VAL 77 + HB VAL 77 OK 97 97 100 100 3.2-3.7 1016=95, 1737/2.1=85...(9)
Violated in 0 structures by 0.00 A.
Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 4.57 A increased from 3.66 A):
2 out of 3 assignments used, quality = 0.88:
HG2 ARG 78 + HB VAL 77 OK 72 90 80 99 4.0-5.9 2817/2.1=78, 1.8/2792=55...(8)
HB3 ARG 74 + HB VAL 77 OK 56 95 100 59 3.9-4.6 2672/1024=56...(3)
QE MET 83 - HB VAL 77 far 0 97 0 - 6.0-6.7
Violated in 0 structures by 0.00 A.
Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A):
0 out of 4 assignments used, quality = 0.00:
HB3 ARG 78 - HB VAL 77 far 0 100 0 - 5.4-6.5
HG3 ARG 70 - HB VAL 77 far 0 100 0 - 8.4-9.8
HB3 LYS 80 - HB VAL 377 far 0 71 0 - 9.9-11.4
Violated in 20 structures by 1.40 A.
Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A):
1 out of 7 assignments used, quality = 0.81:
* HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100
HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 5.2-5.9
HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 8.2-10.8
HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 8.7-9.2
HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 9.2-9.8
HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 9.4-10.4
HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 9.5-12.2
Violated in 0 structures by 0.00 A.
Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A):
1 out of 7 assignments used, quality = 0.61:
HG2 GLU 76 + QG1 VAL 77 OK 61 85 80 90 2.1-4.4 ~8159=28, 1015/3.9=26...(10)
HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 4.4-4.8
HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 7.0-7.5
HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 7.2-7.7
HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 7.3-7.8
HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 9.3-10.2
HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 10.0-10.5
Violated in 4 structures by 0.26 A.
Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A):
1 out of 2 assignments used, quality = 0.97:
HG2 MET 83 + HB2 ARG 78 OK 97 97 100 100 2.6-5.2 2946/1.8=92, ~2953=70...(7)
HG2 MET 83 - HB2 ARG 378 far 0 97 0 - 8.1-10.6
Violated in 1 structures by 0.00 A.
Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A):
1 out of 3 assignments used, quality = 0.97:
* HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 3.0-3.8 4.0=100
QB PRO 40 - HB3 ARG 78 far 0 68 0 - 6.7-7.5
HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 LEU 87 - HB3 ARG 78 far 0 90 0 - 9.5-12.3
Violated in 0 structures by 0.00 A.
Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A):
0 out of 1 assignment used, quality = 0.00:
HB2 LEU 87 - HB3 ARG 78 far 0 71 0 - 9.8-11.3
Violated in 20 structures by 5.11 A.
Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A):
1 out of 3 assignments used, quality = 1.00:
* HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.5-3.2 4.0=100
HE2 LYS 80 - HB3 ARG 78 poor 17 78 45 47 5.6-8.1 2869/1645=21...(4)
HE2 LYS 80 - HB3 ARG 378 far 0 78 0 - 7.4-9.9
Violated in 0 structures by 0.00 A.
Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A):
1 out of 1 assignment used, quality = 0.99:
* HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 3.0-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A):
2 out of 4 assignments used, quality = 0.98:
QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 2.5-3.7 1730/1.8=95, 1729/3.0=68...(9)
QD2 LEU 86 + HG3 ARG 78 OK 23 99 25 93 4.3-5.7 ~3060=40, ~2809=35...(9)
QG1 VAL 77 - HG3 ARG 78 poor 20 99 20 - 3.2-6.0
?HB3 LEU 73 - HG3 ARG 78 far 2 100 3 - 4.8-7.1
Violated in 0 structures by 0.00 A.
Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A):
1 out of 1 assignment used, quality = 0.99:
* HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.2-3.6 3.8=100
Violated in 0 structures by 0.00 A.
Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A):
0 out of 1 assignment used, quality = 0.00:
HA PRO 40 - HG3 ARG 78 far 0 71 0 - 7.1-8.5
Violated in 20 structures by 2.74 A.
Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A):
1 out of 1 assignment used, quality = 0.89:
* HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.3-3.5 3.8=100
Violated in 0 structures by 0.00 A.
Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A):
0 out of 1 assignment used, quality = 0.00:
HA HIS 51 - HB3 GLU 53 far 0 58 0 - 6.6-6.7
Violated in 20 structures by 2.25 A.
Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A):
1 out of 8 assignments used, quality = 0.90:
* HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100
HB3 ARG 74 - HG3 ARG 78 poor 11 95 40 30 2.6-5.5 2672/2831=24, 2775/2792=8
QE MET 83 - HG3 ARG 78 far 2 97 3 - 3.9-5.0
HG LEU 86 - HG3 ARG 78 far 0 81 0 - 5.1-7.4
HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 6.5-8.5
QB LEU 84 - HG3 ARG 378 far 0 60 0 - 8.6-11.1
QE MET 83 - HG3 ARG 378 far 0 97 0 - 9.1-10.8
QB LEU 84 - HG3 ARG 78 far 0 60 0 - 9.5-10.7
Violated in 0 structures by 0.00 A.
Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.50 A increased from 5.30 A):
1 out of 1 assignment used, quality = 1.00:
HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 4.4-5.6 ~1730=92, ~2817=81...(10)
Violated in 3 structures by 0.01 A.
Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.60 A):
1 out of 4 assignments used, quality = 0.97:
* HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100
QB PRO 40 - HG3 ARG 78 far 9 68 13 - 4.9-6.1
HB2 ASP 37 - HG3 ARG 78 far 0 57 0 - 8.3-10.4
HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 8.4-10.3
Violated in 0 structures by 0.00 A.
Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A):
1 out of 2 assignments used, quality = 1.00:
* HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100
HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 8.3-11.0
Violated in 0 structures by 0.00 A.
Peak 2796 from c13no.peaks (2.78, 3.06, 43.48 ppm; 3.45 A):
1 out of 3 assignments used, quality = 0.99:
* HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100
HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 8.0-9.7
HB2 ASP 37 - HD2 ARG 78 far 0 96 0 - 9.7-12.0
Violated in 0 structures by 0.00 A.
Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A):
2 out of 9 assignments used, quality = 0.95:
* HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100
HG LEU 86 + HD3 ARG 78 OK 46 81 63 92 3.4-5.4 2.1/2801=47, ~3060=44...(8)
QE MET 83 - HD3 ARG 78 far 2 97 3 - 4.1-5.3
HB3 ARG 74 - HD3 ARG 78 far 2 95 3 - 4.2-6.8
HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 5.0-6.9
QB LEU 84 - HD3 ARG 378 far 0 60 0 - 8.2-11.0
QB LEU 84 - HD3 ARG 78 far 0 60 0 - 8.4-9.4
HG LEU 87 - HD3 ARG 78 far 0 73 0 - 8.5-12.7
QE MET 83 - HD3 ARG 378 far 0 97 0 - 9.1-10.8
Violated in 0 structures by 0.00 A.
Peak 2798 from c13no.peaks (1.71, 2.77, 43.48 ppm; 3.92 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.5-3.3 4.0=94, 2807/1.8=80...(8)
?HB3 LEU 73 - HD3 ARG 78 poor 14 34 40 - 3.9-7.1
HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 8.4-12.2
Violated in 0 structures by 0.00 A.
Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.93 A):
1 out of 4 assignments used, quality = 1.00:
* HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100
HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 9.7-10.7
HB2 ARG 44 - HD3 ARG 78 far 0 76 0 - 9.8-12.6
Violated in 0 structures by 0.00 A.
Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 3.0-3.8 4.0=98, 1.8/2798=77...(9)
HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 7.9-10.5
Violated in 0 structures by 0.00 A.
Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A):
1 out of 2 assignments used, quality = 0.97:
QD1 LEU 86 + HD3 ARG 78 OK 97 98 100 99 1.8-3.4 3060/1.8=86, 3059=47...(8)
?HB3 LEU 73 - HD3 ARG 78 poor 18 91 60 33 3.9-7.1 2974/2812=29, 2809/1.8=4
Violated in 0 structures by 0.00 A.
Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A):
2 out of 5 assignments used, quality = 1.00:
QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 4.4-5.1 1730/3.0=89, 1729/4.0=66...(9)
QD2 LEU 86 + HD3 ARG 78 OK 96 99 98 99 2.8-4.2 2.1/2801=71, ~3060=68...(9)
?HB3 LEU 73 - HD3 ARG 78 lone 3 100 60 4 3.9-7.1 1004/993=2
QG1 VAL 77 - HD3 ARG 78 far 2 99 3 - 5.3-7.5
QG1 VAL 88 - HD3 ARG 78 far 0 97 0 - 9.8-11.1
Violated in 0 structures by 0.00 A.
Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 5.50 A increased from 4.99 A):
3 out of 16 assignments used, quality = 0.95:
HG3 MET 83 + HD2 ARG 78 OK 83 99 85 98 4.4-6.3 3.4/1642=76, 2953/4.0=71...(5)
QB GLU 67 + HD3 ARG 66 OK 48 48 100 100 4.5-5.7 2235/2.5=86, ~2456=57...(9)
QB GLU 67 + HD2 ARG 66 OK 45 46 98 100 2.9-5.8 2235/2.5=86, ~2456=57...(8)
QB GLU 85 - HD2 ARG 366 poor 9 48 83 23 4.9-6.3 ~2418=12, 3033/2808=6...(4)
QB GLU 85 - HD3 ARG 366 lone 8 50 93 18 4.9-6.7 ~2418=12, 3.5/2836=3, 2.5/2421=3
QB GLU 85 - HD2 ARG 78 lone 1 81 78 1 5.4-6.5
HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 7.2-10.6
HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 7.4-9.1
HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 7.7-9.4
QB GLN 71 - HD2 ARG 66 far 0 68 0 - 8.1-11.6
HG3 MET 83 - HD2 ARG 378 far 0 99 0 - 8.2-10.5
HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 8.4-10.6
QB GLN 71 - HD3 ARG 66 far 0 70 0 - 9.2-11.0
QB GLN 71 - HD2 ARG 78 far 0 100 0 - 9.4-10.9
HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 9.5-12.3
HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 9.8-12.3
Violated in 0 structures by 0.00 A.
Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A):
3 out of 15 assignments used, quality = 0.96:
* HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.6-3.0 3.0=100
HG LEU 86 + HD2 ARG 78 OK 40 81 58 85 3.1-5.3 2.1/2809=44, ~2801=29...(7)
QE MET 83 + HD2 ARG 78 OK 27 97 30 92 3.5-4.6 1642=48, 1645/4.0=48...(9)
HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 5.2-6.2
HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 5.4-7.1
QB LEU 84 - HD3 ARG 366 far 0 35 0 - 5.6-7.1
QB LEU 84 - HD2 ARG 366 far 0 34 0 - 5.8-7.1
QB LEU 84 - HD2 ARG 78 far 0 60 0 - 7.6-8.6
HG LEU 87 - HD2 ARG 78 far 0 73 0 - 8.3-12.2
QB LEU 84 - HD2 ARG 378 far 0 60 0 - 8.6-10.3
QE MET 83 - HD2 ARG 378 far 0 97 0 - 8.7-10.1
HG LEU 86 - HD3 ARG 366 far 0 50 0 - 9.3-12.5
HG LEU 86 - HD2 ARG 366 far 0 48 0 - 9.3-12.7
HG LEU 87 - HD3 ARG 366 far 0 45 0 - 9.4-11.3
HG LEU 87 - HD2 ARG 366 far 0 43 0 - 9.5-11.2
Violated in 0 structures by 0.00 A.
Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A):
1 out of 5 assignments used, quality = 1.00:
* HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100
HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 9.0-9.7
HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 9.4-12.1
HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 9.5-12.5
Violated in 0 structures by 0.00 A.
Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A):
1 out of 5 assignments used, quality = 1.00:
* HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 1.9-2.4 4.0=82, 2816/3.0=69...(9)
HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 8.1-11.3
QB GLN 91 - HD2 ARG 366 far 0 48 0 - 8.4-9.6
QB GLN 91 - HD3 ARG 366 far 0 50 0 - 9.1-10.1
Violated in 0 structures by 0.00 A.
Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A):
3 out of 10 assignments used, quality = 0.99:
QD2 LEU 86 + HD2 ARG 78 OK 96 99 100 97 2.4-3.9 2.1/2809=70, ~2801=46...(8)
QG1 VAL 88 + HD2 ARG 366 OK 54 62 88 100 4.1-6.1 3147/3.3=77, 8198/2.5=65...(12)
QG2 VAL 77 + HD2 ARG 78 OK 36 97 38 100 4.7-5.4 1730/3.0=83, 1729/4.0=59...(8)
QG1 VAL 88 - HD3 ARG 366 far 5 65 8 - 4.7-6.0
QG1 VAL 77 - HD2 ARG 78 far 0 99 0 - 5.6-7.8
QD2 LEU 86 - HD3 ARG 366 far 0 69 0 - 7.9-10.1
QD2 LEU 86 - HD2 ARG 366 far 0 66 0 - 8.1-9.5
QG1 VAL 88 - HD2 ARG 78 far 0 97 0 - 9.4-10.7
QD2 LEU 86 - HD2 ARG 378 far 0 99 0 - 10.0-14.1
Violated in 0 structures by 0.00 A.
Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A):
1 out of 4 assignments used, quality = 0.96:
QD1 LEU 86 + HD2 ARG 78 OK 96 98 100 98 1.9-3.2 2801/1.8=68, 3060=67...(8)
?HB3 LEU 73 - HD2 ARG 78 lone 5 91 33 15 4.5-6.4 2801/1.8=15
QD1 LEU 86 - HD2 ARG 366 far 0 64 0 - 9.6-11.3
QD1 LEU 86 - HD3 ARG 366 far 0 67 0 - 9.7-11.9
Violated in 0 structures by 0.00 A.
Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.50 A increased from 5.28 A):
1 out of 2 assignments used, quality = 0.77:
HA MET 83 + HD3 ARG 78 OK 77 89 100 86 3.5-5.4 3062/2801=65, ~1067=38...(5)
HD3 PRO 40 - HD3 ARG 78 far 0 87 0 - 6.5-7.9
Violated in 0 structures by 0.00 A.
Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A):
1 out of 2 assignments used, quality = 1.00:
* HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A):
1 out of 4 assignments used, quality = 1.00:
* HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100
HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 7.1-9.5
QB ALA 63 - HB3 GLU 53 far 0 63 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 3.01 A increased from 2.83 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.6-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A):
1 out of 6 assignments used, quality = 0.97:
QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 2.3-3.1 1730=83, 1729/3.0=61...(10)
QG1 VAL 77 - HG2 ARG 78 poor 20 99 20 - 3.6-5.6
QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 4.7-5.9
QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 8.4-9.6
QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 9.7-10.3
Violated in 0 structures by 0.00 A.
Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A):
1 out of 5 assignments used, quality = 0.97:
* HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100
QB PRO 40 - HG2 ARG 78 poor 15 68 23 - 4.9-6.1
QB TYR 52 - HB3 GLU 53 far 0 54 0 - 5.6-5.8
HB2 ASP 37 - HG2 ARG 78 far 0 57 0 - 8.2-9.9
HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 8.3-10.2
Violated in 0 structures by 0.00 A.
Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A):
1 out of 3 assignments used, quality = 1.00:
* HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.6-3.0 3.0=100
HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 7.8-10.3
HE2 LYS 80 - HG2 ARG 378 far 0 95 0 - 9.3-12.1
Violated in 0 structures by 0.00 A.
Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.99 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100
HG3 ARG 70 - HB2 ARG 78 far 0 100 0 - 9.2-10.0
Violated in 0 structures by 0.00 A.
Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A):
1 out of 4 assignments used, quality = 1.00:
* HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.5-3.0 3.0=100
HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.7-8.1
HB3 LYS 80 - HB2 ARG 378 far 0 85 0 - 10.0-11.4
Violated in 0 structures by 0.00 A.
Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A):
2 out of 7 assignments used, quality = 1.00:
QE MET 83 + HB3 ARG 78 OK 100 100 100 100 2.0-2.9 1645=100, 1647/1026=52...(13)
* HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-3.0 3.0=100
HB3 ARG 74 - HB3 ARG 78 far 4 78 5 - 4.4-5.4
QE MET 83 - HB3 ARG 378 far 0 100 0 - 7.3-8.3
HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 7.4-8.0
QB LEU 84 - HB3 ARG 378 far 0 83 0 - 8.4-9.3
QB LEU 84 - HB3 ARG 78 far 0 83 0 - 8.6-9.2
Violated in 0 structures by 0.00 A.
Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.30 A):
1 out of 2 assignments used, quality = 0.97:
HG2 MET 83 + HB3 ARG 78 OK 97 97 100 100 2.3-4.5 3.4/1645=97, 2780/1.8=84...(8)
HG2 MET 83 - HB3 ARG 378 far 0 97 0 - 7.4-9.6
Violated in 0 structures by 0.00 A.
Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.78 A):
1 out of 3 assignments used, quality = 1.00:
* H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.2-2.5 4.1=100
H LEU 84 - HB3 ARG 78 far 0 87 0 - 6.6-7.2
H LEU 84 - HB3 ARG 378 far 0 87 0 - 9.0-9.5
Violated in 0 structures by 0.00 A.
Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A):
1 out of 1 assignment used, quality = 0.96:
* H SER 79 + HB3 ARG 78 OK 96 96 100 100 3.1-3.4 4.7=100
Violated in 0 structures by 0.00 A.
Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A):
1 out of 2 assignments used, quality = 1.00:
* H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.5-3.6 4.1=100
H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.0-6.8
Violated in 0 structures by 0.00 A.
Peak 2827 from c13no.peaks (8.55, 1.70, 32.61 ppm; 5.40 A):
1 out of 1 assignment used, quality = 0.96:
* H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.7-2.1 4.7=100
Violated in 0 structures by 0.00 A.
Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A):
1 out of 3 assignments used, quality = 1.00:
* H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.6-3.5 1026/3.0=79, 2831/1.8=70...(12)
H LEU 84 - HG2 ARG 78 far 0 87 0 - 8.2-9.0
H LEU 84 - HG2 ARG 378 far 0 87 0 - 10.0-11.8
Violated in 0 structures by 0.00 A.
Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.76 A increased from 4.48 A):
1 out of 3 assignments used, quality = 0.96:
* H SER 79 + HG2 ARG 78 OK 96 96 100 100 3.9-4.7 1035/3.0=81, 328/3.8=74...(9)
H GLU 60 - HB3 GLU 53 far 0 50 0 - 9.4-9.6
H GLY 39 - HG2 ARG 78 far 0 73 0 - 9.4-10.7
Violated in 0 structures by 0.00 A.
Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A):
1 out of 3 assignments used, quality = 0.96:
* H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.6-3.6 1026/3.0=80, 2829/1.8=80...(12)
H LEU 84 - HG3 ARG 78 far 0 98 0 - 7.8-9.2
H LEU 84 - HG3 ARG 378 far 0 98 0 - 9.9-12.1
Violated in 0 structures by 0.00 A.
Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A):
1 out of 1 assignment used, quality = 0.93:
H VAL 77 + HG3 ARG 78 OK 93 93 100 100 3.9-5.3 1019/3.0=85, 295/2831=77...(5)
Violated in 0 structures by 0.00 A.
Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A):
1 out of 1 assignment used, quality = 1.00:
H SER 79 + HG3 ARG 78 OK 100 100 100 100 3.6-4.8 1035/3.0=89, 328/3.8=83...(8)
Violated in 0 structures by 0.00 A.
Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A):
1 out of 5 assignments used, quality = 0.96:
* H ARG 78 + HD2 ARG 78 OK 96 96 100 100 4.5-5.0 1020=95, 1021/1.8=86...(12)
H LEU 84 - HD2 ARG 78 far 12 98 13 - 5.7-6.9
H LEU 84 - HD3 ARG 366 far 0 67 0 - 7.7-9.8
H LEU 84 - HD2 ARG 366 far 0 64 0 - 8.1-9.6
H LEU 84 - HD2 ARG 378 far 0 98 0 - 9.5-11.4
Violated in 0 structures by 0.00 A.
Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A):
1 out of 10 assignments used, quality = 0.91:
H GLN 82 + HD2 ARG 78 OK 91 99 100 92 5.1-6.0 340/2839=60...(3)
H GLU 85 - HD3 ARG 366 lone 4 58 38 19 5.8-7.8 ~2418=11, 3.5/2803=3...(4)
HE21 GLN 71 - HD2 ARG 66 far 2 66 3 - 5.9-10.6
H GLU 85 - HD2 ARG 366 far 1 56 3 - 6.1-7.4
H GLU 85 - HD2 ARG 78 far 0 90 0 - 6.3-7.4
HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 7.4-10.5
H GLN 82 - HD3 ARG 366 far 0 68 0 - 7.9-10.4
H GLN 82 - HD2 ARG 366 far 0 66 0 - 8.7-10.4
H GLU 114 - HD2 ARG 366 far 0 37 0 - 9.4-13.0
H GLU 114 - HD3 ARG 366 far 0 39 0 - 9.9-11.7
Violated in 7 structures by 0.07 A.
Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A):
1 out of 3 assignments used, quality = 0.96:
* H ARG 78 + HD3 ARG 78 OK 96 96 100 100 4.7-5.2 1021=95, 1020/1.8=85...(10)
H LEU 84 - HD3 ARG 78 far 0 98 0 - 6.8-7.8
H LEU 84 - HD3 ARG 378 far 0 98 0 - 9.7-12.0
Violated in 0 structures by 0.00 A.
Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A):
1 out of 2 assignments used, quality = 0.96:
* H SER 79 + HD3 ARG 78 OK 96 96 100 100 3.4-5.1 1030=91, 2839/1.8=82...(10)
H GLY 39 - HD3 ARG 78 far 0 73 0 - 9.7-11.5
Violated in 0 structures by 0.00 A.
Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A):
1 out of 3 assignments used, quality = 0.96:
* H SER 79 + HD2 ARG 78 OK 96 96 100 100 3.0-4.4 1030/1.8=85, 2830/3.0=81...(13)
H GLU 60 - HD2 ARG 66 far 0 43 0 - 8.5-11.7
H GLU 60 - HD3 ARG 66 far 0 45 0 - 8.9-11.4
Violated in 0 structures by 0.00 A.
Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A):
2 out of 3 assignments used, quality = 1.00:
HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100
* HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.9-3.0 3.0=100
HA VAL 77 - HB3 SER 79 far 0 73 0 - 8.8-9.0
Violated in 0 structures by 0.00 A.
Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A):
1 out of 2 assignments used, quality = 0.99:
* HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100
HD2 PRO 75 - HB2 SER 379 far 0 100 0 - 9.3-10.0
Violated in 0 structures by 0.00 A.
Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A):
1 out of 3 assignments used, quality = 0.99:
* HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.9-3.0 3.0=100
HD2 PRO 75 - HA SER 379 far 0 100 0 - 9.0-9.7
HD2 PRO 75 - HA SER 79 far 0 100 0 - 9.3-9.8
Violated in 0 structures by 0.00 A.
Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A):
1 out of 1 assignment used, quality = 0.96:
* H LYS 80 + HB3 SER 79 OK 96 96 100 100 3.1-3.5 4.5=100
Violated in 0 structures by 0.00 A.
Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A):
1 out of 1 assignment used, quality = 0.98:
H GLU 81 + HB3 SER 79 OK 98 99 100 99 3.0-3.5 346=88, 344/1.8=78...(5)
Violated in 0 structures by 0.00 A.
Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A):
1 out of 1 assignment used, quality = 0.99:
* H SER 79 + HB3 SER 79 OK 99 99 100 100 2.8-3.0 4.2=100
Violated in 0 structures by 0.00 A.
Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.06 A):
1 out of 3 assignments used, quality = 1.00:
* HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100
HG3 LYS 80 - HB3 LYS 380 far 0 100 0 - 8.9-12.0
Violated in 0 structures by 0.00 A.
Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 5.45 A increased from 4.84 A):
1 out of 4 assignments used, quality = 1.00:
* QD1 LEU 84 + HB3 LYS 80 OK 100 100 100 100 4.9-5.3 2860/1.8=95, 2861/3.0=86...(5)
QD1 LEU 84 - HB3 LYS 380 far 0 100 0 - 8.9-9.7
QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 9.1-10.5
Violated in 0 structures by 0.00 A.
Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100
QB ARG 66 - HB3 LYS 380 far 0 90 0 - 8.7-10.2
Violated in 0 structures by 0.00 A.
Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A):
1 out of 7 assignments used, quality = 0.76:
* QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.1-3.4 3.4=100
QE MET 83 - HB3 LYS 80 far 0 98 0 - 4.3-4.9
HG2 ARG 70 - HB3 LYS 380 far 0 83 0 - 5.3-6.8
QE MET 83 - HB3 LYS 380 far 0 98 0 - 5.9-7.3
QB LEU 84 - HB3 LYS 80 far 0 98 0 - 6.3-7.4
QD LYS 80 - HB3 LYS 380 far 0 76 0 - 7.1-9.6
Violated in 0 structures by 0.00 A.
Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A):
1 out of 4 assignments used, quality = 1.00:
* HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100
HG3 LYS 80 - QD LYS 380 far 0 100 0 - 5.5-7.9
Violated in 0 structures by 0.00 A.
Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 5.14 A increased from 4.57 A):
1 out of 5 assignments used, quality = 0.88:
* QD1 LEU 84 + QD LYS 80 OK 88 100 90 98 4.7-5.8 2860/289=74, 2861/284=72...(4)
QD1 LEU 84 - QD LYS 380 far 0 100 0 - 6.5-8.5
QD1 LEU 87 - QD LYS 80 far 0 100 0 - 8.8-10.2
Violated in 3 structures by 0.10 A.
Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A):
1 out of 8 assignments used, quality = 1.00:
* QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100
QD LYS 80 - HG3 LYS 380 far 0 100 0 - 5.5-7.9
HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 6.6-8.7
QB LEU 84 - HG3 LYS 80 far 0 96 0 - 7.3-9.0
HG2 ARG 78 - HG3 LYS 380 far 0 71 0 - 7.5-12.0
HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 9.9-10.5
Violated in 0 structures by 0.00 A.
Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A):
1 out of 2 assignments used, quality = 1.00:
* HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.3-4.1 4.1=100
HE3 LYS 80 - HG2 LYS 380 far 0 100 0 - 5.7-8.9
Violated in 0 structures by 0.00 A.
Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A):
1 out of 3 assignments used, quality = 1.00:
* HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.6-3.9 4.1=100
HE2 LYS 80 - HG2 LYS 380 far 0 100 0 - 6.4-10.1
HD2 ARG 78 - HG2 LYS 380 far 0 92 0 - 9.1-11.9
Violated in 0 structures by 0.00 A.
Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A):
1 out of 4 assignments used, quality = 1.00:
* HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.9-4.3 5.0=100
HE2 LYS 80 - HB3 LYS 380 far 0 100 0 - 7.6-11.4
HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 9.0-9.7
HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 9.5-12.5
Violated in 0 structures by 0.00 A.
Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A):
1 out of 2 assignments used, quality = 1.00:
* HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-4.7 5.0=100
HE3 LYS 80 - HB3 LYS 380 far 0 100 0 - 7.0-10.3
Violated in 0 structures by 0.00 A.
Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.15 A):
1 out of 4 assignments used, quality = 1.00:
* HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100
HG3 LYS 80 - HB2 LYS 380 far 0 100 0 - 8.2-11.0
Violated in 0 structures by 0.00 A.
Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A):
1 out of 5 assignments used, quality = 0.99:
* QD1 LEU 84 + HB2 LYS 80 OK 99 100 100 99 3.6-4.5 2861/3.0=69, 2849/1.8=60...(6)
QD1 LEU 84 - HB2 LYS 380 far 0 100 0 - 8.0-8.8
QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 8.0-10.0
Violated in 0 structures by 0.00 A.
Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.38 A):
1 out of 6 assignments used, quality = 0.99:
* QD1 LEU 84 + HA LYS 80 OK 99 100 100 99 3.2-3.9 2860/3.0=57...(8)
QD1 LEU 84 - HA LYS 380 far 0 100 0 - 6.4-7.2
QD1 LEU 87 - HA LYS 80 far 0 100 0 - 7.5-9.4
QD1 LEU 87 - HA LYS 380 far 0 100 0 - 9.7-11.3
Violated in 0 structures by 0.00 A.
Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.52 A):
1 out of 9 assignments used, quality = 1.00:
* QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100
QD LYS 80 - HE3 LYS 380 far 10 100 10 - 3.2-6.2
HG2 ARG 70 - HE3 LYS 380 far 0 100 0 - 7.6-10.3
QB LEU 84 - HE3 LYS 80 far 0 96 0 - 7.6-10.0
HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 8.0-9.7
HG2 ARG 78 - HE3 LYS 380 far 0 71 0 - 9.0-12.4
QB LEU 84 - HE3 LYS 380 far 0 96 0 - 9.7-12.7
Violated in 0 structures by 0.00 A.
Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 4.34 A increased from 3.86 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.3-4.1 4.1=100
HG2 LYS 80 - HE3 LYS 380 far 0 100 0 - 5.7-8.9
Violated in 0 structures by 0.00 A.
Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.53 A increased from 4.27 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.5-4.7 289/2.5=93, 2868/1.8=85...(13)
HB2 LYS 80 - HE3 LYS 380 far 0 100 0 - 5.8-9.9
Violated in 1 structures by 0.01 A.
Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A):
1 out of 4 assignments used, quality = 0.99:
* HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.0-4.2 4.1=100
HG3 LYS 80 - HE3 LYS 380 far 0 99 0 - 5.1-8.8
Violated in 1 structures by 0.00 A.
Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A):
1 out of 4 assignments used, quality = 1.00:
* HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100
HE2 LYS 80 - HE3 LYS 380 far 0 100 0 - 4.3-9.4
HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 7.8-9.4
HD2 ARG 78 - HE3 LYS 380 far 0 92 0 - 9.2-12.6
Violated in 0 structures by 0.00 A.
Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A):
1 out of 2 assignments used, quality = 1.00:
* HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100
HE3 LYS 80 - HE2 LYS 380 far 0 100 0 - 4.3-9.4
Violated in 0 structures by 0.00 A.
Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 3.5-4.4 289/2.5=87, 1.8/2871=77...(14)
HB2 LYS 80 - HE2 LYS 380 far 0 100 0 - 6.2-11.2
Violated in 3 structures by 0.02 A.
Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A):
2 out of 11 assignments used, quality = 0.99:
* QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.1-2.5 2.5=100
QE MET 83 + HE2 LYS 80 OK 58 76 90 85 1.8-4.2 8126/1.8=48, 8127/285=25...(11)
QD LYS 80 - HE2 LYS 380 far 7 98 8 - 3.9-7.2
QE MET 83 - HE2 LYS 380 far 0 76 0 - 4.3-6.7
QB LEU 84 - HE2 LYS 80 far 0 100 0 - 7.6-9.2
HG2 ARG 70 - HE2 LYS 380 far 0 99 0 - 7.8-10.2
HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 7.8-10.3
HG2 ARG 78 - HE2 LYS 380 far 0 87 0 - 9.3-12.1
QB LEU 84 - HE2 LYS 380 far 0 100 0 - 10.0-13.2
Violated in 0 structures by 0.00 A.
Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 4.06 A increased from 3.82 A):
1 out of 4 assignments used, quality = 0.99:
* HG2 LYS 80 + HE2 LYS 80 OK 99 100 100 99 2.6-3.9 4.1=99
HG2 LYS 80 - HE2 LYS 380 far 0 100 0 - 6.4-10.1
Violated in 0 structures by 0.00 A.
Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A):
1 out of 7 assignments used, quality = 0.81:
* HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 1.9-4.3 1.8/2868=77, 2872/1.8=66...(15)
HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.6-8.1
HB3 ARG 78 - HE2 LYS 380 far 0 98 0 - 7.4-9.9
HB3 LYS 80 - HE2 LYS 380 far 0 81 0 - 7.6-11.4
HG3 ARG 70 - HE2 LYS 380 far 0 98 0 - 8.6-10.7
Violated in 2 structures by 0.01 A.
Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.60 A increased from 4.33 A):
1 out of 7 assignments used, quality = 0.63:
* HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 2.4-4.7 2871/1.8=85, 1.8/2864=80...(13)
HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 5.7-7.4
HB3 ARG 78 - HE3 LYS 380 far 0 100 0 - 6.8-10.1
HB3 LYS 80 - HE3 LYS 380 far 0 63 0 - 7.0-10.3
HG3 ARG 70 - HE3 LYS 380 far 0 100 0 - 8.2-11.0
Violated in 1 structures by 0.00 A.
Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A):
1 out of 2 assignments used, quality = 0.92:
QB PRO 75 + HE3 LYS 380 OK 92 100 100 92 2.0-5.1 2696/5.0=65, 2879/2.5=57
! QB PRO 75 - HE3 LYS 80 lone 1 100 50 1 3.8-6.6
Violated in 5 structures by 0.02 A.
Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.03 A):
1 out of 3 assignments used, quality = 0.79:
QB PRO 75 + HE2 LYS 380 OK 79 81 100 98 2.6-4.9 2879/2.5=91, 2696/5.0=53
! QB PRO 75 - HE2 LYS 80 lone 1 81 80 1 4.3-7.5
QB GLU 85 - HE2 LYS 80 far 0 95 0 - 8.8-9.7
Violated in 1 structures by 0.00 A.
Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A):
1 out of 4 assignments used, quality = 0.99:
* HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.0-3.6 4.1=99, 1.8/2870=75...(11)
HG3 LYS 80 - HE2 LYS 380 far 0 99 0 - 5.2-9.0
Violated in 0 structures by 0.00 A.
Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.62 A):
2 out of 6 assignments used, quality = 0.92:
HA SER 79 + HE3 LYS 80 OK 85 100 100 85 2.8-4.5 3.6/1037=55, 2877/1.8=44...(5)
HB2 SER 79 + HE3 LYS 80 OK 45 100 58 79 3.6-6.1 4.5/1037=46, 2877/1.8=37...(4)
HA SER 79 - HE3 LYS 380 far 0 100 0 - 6.5-9.6
HA VAL 77 - HE3 LYS 80 far 0 92 0 - 7.7-9.0
HA VAL 77 - HE3 LYS 380 far 0 92 0 - 8.1-10.2
HB2 SER 79 - HE3 LYS 380 far 0 100 0 - 8.5-11.6
Violated in 0 structures by 0.00 A.
Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A):
2 out of 6 assignments used, quality = 0.97:
HA SER 79 + HE2 LYS 80 OK 87 100 100 87 2.4-3.9 3.6/1039=55, 2876/1.8=48...(7)
HB2 SER 79 + HE2 LYS 80 OK 73 100 85 86 3.3-5.4 4.5/1039=45, 344/2894=31...(7)
HA VAL 77 - HE2 LYS 80 far 0 78 0 - 7.4-10.0
HA SER 79 - HE2 LYS 380 far 0 100 0 - 7.7-10.2
HA VAL 77 - HE2 LYS 380 far 0 78 0 - 8.8-10.3
HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 9.5-12.3
Violated in 0 structures by 0.00 A.
Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.47 A):
1 out of 7 assignments used, quality = 0.63:
* HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.1-3.4 3.4=100
HB3 ARG 78 - QD LYS 380 far 0 100 0 - 5.9-8.1
HB3 ARG 78 - QD LYS 80 far 0 100 0 - 6.2-7.9
HG3 ARG 70 - QD LYS 380 far 0 100 0 - 6.5-8.3
HB3 LYS 80 - QD LYS 380 far 0 63 0 - 7.1-9.6
Violated in 0 structures by 0.00 A.
Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A):
1 out of 3 assignments used, quality = 0.65:
QB PRO 75 + QD LYS 380 OK 65 81 100 81 1.8-4.0 2696/289=54, 2874/2.5=43
! QB PRO 75 - QD LYS 80 far 2 81 3 - 4.3-6.5
QB GLU 85 - QD LYS 80 far 0 95 0 - 8.7-9.4
Violated in 1 structures by 0.00 A.
Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.73 A):
1 out of 4 assignments used, quality = 1.00:
* HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100
HE2 LYS 80 - QD LYS 380 far 12 100 13 - 3.9-7.2
HD2 ARG 78 - QD LYS 80 far 0 78 0 - 7.7-9.4
HD2 ARG 78 - QD LYS 380 far 0 78 0 - 7.8-10.7
Violated in 0 structures by 0.00 A.
Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A):
1 out of 2 assignments used, quality = 1.00:
* HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100
HE3 LYS 80 - QD LYS 380 poor 20 100 20 - 3.2-6.2
Violated in 0 structures by 0.00 A.
Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A):
0 out of 1 assignment used, quality = 0.00:
HG3 GLU 76 - HG3 LYS 380 far 2 60 3 - 4.5-8.2
Violated in 20 structures by 2.35 A.
Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.21 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100
HG2 LYS 80 - HG3 LYS 380 far 0 100 0 - 7.6-10.9
Violated in 0 structures by 0.00 A.
Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100
HG3 ARG 78 - HG3 LYS 380 far 0 85 0 - 7.7-12.4
HB3 LYS 80 - HG3 LYS 380 far 0 100 0 - 8.9-12.0
HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 9.8-11.0
Violated in 0 structures by 0.00 A.
Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A):
1 out of 3 assignments used, quality = 1.00:
* HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100
HG3 LYS 80 - HG2 LYS 380 far 0 100 0 - 7.6-10.9
Violated in 0 structures by 0.00 A.
Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A):
1 out of 4 assignments used, quality = 1.00:
* HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100
HG3 ARG 78 - HB2 LYS 380 far 0 85 0 - 8.0-10.5
Violated in 0 structures by 0.00 A.
Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.84 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-2.6 3.0=100
HG2 LYS 80 - HB3 LYS 380 far 0 100 0 - 10.0-12.4
Violated in 0 structures by 0.00 A.
Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A):
1 out of 1 assignment used, quality = 0.99:
* H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.9-3.5 4.5=100
Violated in 0 structures by 0.00 A.
Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A):
1 out of 1 assignment used, quality = 0.99:
* H GLU 81 + HB3 LYS 80 OK 99 99 100 100 2.1-2.4 4.5=100
Violated in 0 structures by 0.00 A.
Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.22 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A):
1 out of 2 assignments used, quality = 0.96:
* H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.8-2.8 1039=96, 1037/1.8=89...(17)
H LYS 80 - HE2 LYS 380 far 0 96 0 - 7.0-10.5
Violated in 0 structures by 0.00 A.
Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 81 + HE2 LYS 80 OK 100 100 100 100 3.5-5.0 1044=81, 1048/2871=79...(12)
H GLU 81 - HE2 LYS 380 far 0 100 0 - 8.8-12.8
Violated in 0 structures by 0.00 A.
Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A):
1 out of 2 assignments used, quality = 1.00:
* H LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-3.6 1037=99, 1039/1.8=96...(14)
H LYS 80 - HE3 LYS 380 far 0 100 0 - 6.5-9.5
Violated in 0 structures by 0.00 A.
Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 5.21 A increased from 4.90 A):
1 out of 2 assignments used, quality = 0.99:
H GLU 81 + QD LYS 80 OK 99 99 100 100 3.8-5.0 1049/3.4=88, 1048/3.4=85...(7)
H GLU 81 - QD LYS 380 far 0 99 0 - 7.9-10.6
Violated in 0 structures by 0.00 A.
Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A):
1 out of 2 assignments used, quality = 1.00:
* H LYS 80 + QD LYS 80 OK 100 100 100 100 1.8-3.7 5.3=100
H LYS 80 - QD LYS 380 far 5 100 5 - 5.7-8.2
Violated in 0 structures by 0.00 A.
Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A):
1 out of 1 assignment used, quality = 1.00:
* H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.8 4.1=100
Violated in 0 structures by 0.00 A.
Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A):
1 out of 2 assignments used, quality = 1.00:
* H LYS 80 + HB2 LYS 80 OK 100 100 100 100 3.5-3.6 4.1=100
H LYS 80 - HB2 LYS 380 far 0 100 0 - 8.6-10.6
Violated in 0 structures by 0.00 A.
Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A):
1 out of 2 assignments used, quality = 0.99:
* H GLU 81 + HA LYS 80 OK 99 99 100 100 3.6-3.6 3.6=100
H GLU 81 - HA LYS 380 far 0 99 0 - 9.5-11.2
Violated in 0 structures by 0.00 A.
Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.29 A):
1 out of 2 assignments used, quality = 1.00:
* H LYS 80 + HA LYS 80 OK 100 100 100 100 2.7-2.7 3.0=100
H LYS 80 - HA LYS 380 far 0 100 0 - 7.8-9.3
Violated in 0 structures by 0.00 A.
Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A):
1 out of 2 assignments used, quality = 0.97:
* H MET 83 + HA LYS 80 OK 97 97 100 100 3.3-3.9 1648/8127=82, 336/3.6=63...(8)
H MET 83 - HA LYS 380 far 0 97 0 - 7.6-9.0
Violated in 0 structures by 0.00 A.
Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A):
1 out of 4 assignments used, quality = 0.98:
* H LEU 84 + HA LYS 80 OK 98 99 100 99 4.3-5.1 3025/2861=77...(5)
H ARG 78 - HA LYS 80 far 0 65 0 - 7.3-7.7
H ARG 78 - HA LYS 380 far 0 65 0 - 7.6-8.1
H LEU 84 - HA LYS 380 far 0 99 0 - 8.7-9.7
Violated in 1 structures by 0.00 A.
Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A):
1 out of 3 assignments used, quality = 0.99:
* H GLN 82 + HA LYS 80 OK 99 99 100 100 3.9-4.2 335/3.6=83, 1060/3.0=70...(6)
H GLU 85 - HA LYS 80 far 0 90 0 - 6.5-7.3
H GLN 82 - HA LYS 380 far 0 99 0 - 9.4-10.8
Violated in 0 structures by 0.00 A.
Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.85 A increased from 3.63 A):
1 out of 2 assignments used, quality = 0.96:
* HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.6-3.8 294=87, 2907/1.8=74...(14)
HA GLU 81 - HG2 GLU 85 far 3 58 5 - 4.4-5.7
Violated in 0 structures by 0.00 A.
Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.87 A increased from 3.44 A):
1 out of 1 assignment used, quality = 0.96:
* HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 3.0-3.7 1375=96, 2906/1.8=75...(14)
Violated in 0 structures by 0.00 A.
Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A):
2 out of 5 assignments used, quality = 0.96:
* H GLN 82 + HG2 GLU 81 OK 92 100 98 94 2.4-4.0 2914/1.8=56, 1062/3.0=49...(5)
H GLU 85 + HG2 GLU 85 OK 48 49 100 98 2.8-3.3 1085=85, 3037/1.8=51...(5)
H GLU 85 - HG2 GLU 81 far 4 85 5 - 3.8-7.2
H GLN 82 - HG2 GLU 85 far 0 65 0 - 6.0-6.6
H GLU 114 - HG2 GLU 85 far 0 41 0 - 8.9-10.1
Violated in 0 structures by 0.00 A.
Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.0-4.4 1051/1.8=88, 1052=80...(9)
H GLU 81 - HG2 GLU 85 far 0 65 0 - 6.8-7.7
Violated in 1 structures by 0.01 A.
Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.32 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.9-3.7 1050/3.0=83, 1051=83...(8)
Violated in 0 structures by 0.00 A.
Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A):
1 out of 2 assignments used, quality = 0.99:
* H GLN 82 + HG3 GLU 81 OK 99 100 100 100 2.2-3.6 1058=77, 1062/3.0=65...(6)
H GLU 85 - HG3 GLU 81 far 2 85 3 - 4.5-7.0
Violated in 0 structures by 0.00 A.
Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-2.8 3.0=100
Violated in 0 structures by 0.00 A.
Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A):
2 out of 3 assignments used, quality = 0.98:
* H GLN 82 + HA GLU 81 OK 95 95 100 100 3.4-3.5 3.6=100
H GLU 85 + HA GLU 81 OK 66 97 100 68 3.6-4.3 355/2917=53, 356/2918=32
HE21 GLN 71 - HA GLU 381 far 0 100 0 - 9.9-12.0
Violated in 0 structures by 0.00 A.
Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.18 A):
1 out of 2 assignments used, quality = 0.74:
* H LEU 84 + HA GLU 81 OK 74 100 100 74 3.4-3.8 353/2918=42, 337/3.0=41
H ARG 78 - HA GLU 381 far 0 83 0 - 9.6-11.0
Violated in 0 structures by 0.00 A.
Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A):
1 out of 1 assignment used, quality = 0.90:
* H MET 83 + HA GLU 81 OK 90 90 100 99 3.8-4.7 338/3.6=82, 353/2917=77...(4)
Violated in 0 structures by 0.00 A.
Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.88 A):
2 out of 7 assignments used, quality = 0.98:
* H GLN 82 + HB3 GLU 81 OK 97 100 100 97 3.3-3.8 4.5=62, 335/2920=53...(5)
H GLU 114 + HB3 GLU 113 OK 27 28 100 95 3.7-3.9 4.6=60, 3828/1.8=48...(5)
H GLU 85 - HB3 GLU 81 poor 17 85 20 - 4.1-5.9
H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.8-8.4
H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.0-10.1
H GLN 82 - HB2 ARG 74 far 0 85 0 - 9.6-11.3
H ALA 42 - HB2 ARG 74 far 0 61 0 - 10.0-11.5
Violated in 0 structures by 0.00 A.
Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.1-3.6 1050/1.8=91, 3.9=89...(9)
Violated in 0 structures by 0.00 A.
Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.6-3.2 3.9=88, 2920/1.8=74...(9)
Violated in 0 structures by 0.00 A.
Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.64 A):
2 out of 6 assignments used, quality = 0.59:
H GLU 114 + HB2 GLU 113 OK 38 42 100 91 2.6-2.8 4.6=50, 3826/1.8=42...(5)
H GLN 82 + HB2 GLU 81 OK 34 100 35 97 2.9-4.3 1062/1.8=65, 4.5=51...(5)
H GLU 85 - HB2 GLU 81 far 0 85 0 - 4.8-6.0
H LEU 118 - HB2 GLU 113 far 0 49 0 - 8.2-8.6
H GLU 85 - HB2 GLU 113 far 0 50 0 - 9.5-10.4
HE21 GLN 71 - HB2 GLU 381 far 0 97 0 - 9.8-12.6
Violated in 0 structures by 0.00 A.
Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A):
0 out of 1 assignment used, quality = 0.00:
HA SER 111 - QB GLN 82 far 0 90 0 - 8.6-9.8
Violated in 20 structures by 3.76 A.
Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A):
1 out of 1 assignment used, quality = 0.57:
HA TRP 72 + HA GLN 71 OK 57 58 100 98 4.6-4.6 ~2632=65, ~2341=65...(5)
Violated in 0 structures by 0.00 A.
Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A):
1 out of 3 assignments used, quality = 0.84:
* H GLN 71 + HG3 GLN 71 OK 84 84 100 100 2.3-3.3 272=83, 2624/1.8=71...(7)
H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.3-7.1
H ARG 74 - QG GLN 82 far 0 76 0 - 8.7-10.0
Violated in 0 structures by 0.00 A.
Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A):
2 out of 6 assignments used, quality = 0.99:
* H GLN 82 + HA GLN 82 OK 92 92 100 100 2.8-2.9 2.9=100
H GLU 85 + HA GLN 82 OK 90 99 100 91 3.3-3.8 385=79, 356/3.6=36...(4)
HE21 GLN 71 - HA GLN 71 far 0 59 0 - 4.9-5.5
H ALA 43 - HA GLN 71 far 0 58 0 - 6.9-7.5
H ALA 42 - HA GLN 71 far 0 54 0 - 8.7-9.5
H GLU 85 - HA LEU 89 far 0 79 0 - 8.8-9.1
Violated in 0 structures by 0.00 A.
Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.72 A):
2 out of 5 assignments used, quality = 0.99:
* HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.1-3.1 3.5=100
H GLN 82 + QG GLN 82 OK 73 76 100 96 2.0-3.4 2.9/1348=67, 4.3=65...(5)
H GLU 85 - QG GLN 82 far 0 100 0 - 5.2-6.0
H ALA 43 - HG3 GLN 71 far 0 93 0 - 6.6-7.9
H ALA 42 - HG3 GLN 71 far 0 100 0 - 9.0-10.0
Violated in 0 structures by 0.00 A.
Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A):
0 out of 1 assignment used, quality = 0.00:
H SER 79 - HA GLN 82 far 0 100 0 - 4.3-4.8
Violated in 20 structures by 0.86 A.
Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A):
1 out of 1 assignment used, quality = 0.90:
* H SER 79 + QG GLN 82 OK 90 100 100 90 1.9-3.3 1031=63, 322/4.3=50...(4)
Violated in 0 structures by 0.00 A.
Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A):
1 out of 1 assignment used, quality = 0.79:
H PHE 92 + HA LEU 89 OK 79 82 100 96 3.3-3.6 4.0/1386=70, 406/3.6=61...(5)
Violated in 0 structures by 0.00 A.
Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A):
0 out of 0 assignments used, quality = 0.00:
Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A):
0 out of 2 assignments used, quality = 0.00:
QD2 LEU 73 - QE MET 83 far 0 100 0 - 5.3-6.2
QD2 LEU 73 - QE MET 383 far 0 100 0 - 6.8-7.7
Violated in 20 structures by 1.71 A.
Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.59 A increased from 4.08 A):
1 out of 2 assignments used, quality = 0.95:
QD2 LEU 73 + QB LEU 384 OK 95 95 100 100 4.2-4.9 3067/2.4=84, 3.2/2998=76...(19)
QD2 LEU 73 - QB LEU 84 far 0 95 0 - 5.4-6.6
Violated in 2 structures by 0.02 A.
Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A):
1 out of 6 assignments used, quality = 0.99:
QD1 LEU 73 + QB LEU 384 OK 99 99 100 100 1.8-3.8 2997/2.4=91, 2993/2.5=77...(22)
?HB3 LEU 73 - QB LEU 384 poor 9 39 85 28 4.1-5.1 1777/2938=10, 2997/2.4=6...(6)
QD1 LEU 73 - QB LEU 84 far 0 99 0 - 5.6-7.2
QD2 LEU 62 - QB LEU 384 far 0 96 0 - 7.1-7.8
HB3 ARG 44 - QB LEU 384 far 0 81 0 - 9.1-10.7
Violated in 0 structures by 0.00 A.
Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A):
1 out of 5 assignments used, quality = 0.99:
QD1 LEU 73 + HA LEU 384 OK 99 99 100 100 1.8-2.8 2997/816=87, 1923=75...(21)
QD1 LEU 73 - HA LEU 84 far 10 99 10 - 4.3-6.1
?HB3 LEU 73 - HA LEU 384 lone 6 39 83 19 4.6-5.2 2939/2.5=8, 2997/816=6
QD2 LEU 62 - HA LEU 384 far 0 96 0 - 8.6-9.3
Violated in 0 structures by 0.00 A.
Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A):
2 out of 2 assignments used, quality = 1.00:
QD2 LEU 73 + HA LEU 384 OK 99 99 100 100 3.5-4.4 3067/816=94...(19)
QD2 LEU 73 + HA LEU 84 OK 94 99 100 95 4.0-5.4 1101/383=65...(8)
Violated in 0 structures by 0.00 A.
Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A):
1 out of 4 assignments used, quality = 1.00:
* HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-2.8 2.9=100
HB2 MET 83 - HG2 MET 383 far 12 100 13 - 3.5-6.1
HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 7.2-8.4
HG3 GLU 81 - HG2 MET 383 far 0 100 0 - 9.4-11.8
Violated in 0 structures by 0.00 A.
Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A):
1 out of 4 assignments used, quality = 1.00:
* HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100
HG3 MET 83 - HG2 MET 383 far 10 100 10 - 3.0-6.1
QB GLU 85 - HG2 MET 83 far 0 65 0 - 6.6-8.1
QB GLU 85 - HG2 MET 383 far 0 65 0 - 9.3-11.2
Violated in 0 structures by 0.00 A.
Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.5-2.9 2.9=100
HB3 MET 83 - HG2 MET 383 far 17 100 18 - 3.2-5.6
HB3 LEU 87 - HG2 MET 83 far 0 60 0 - 7.3-10.4
HB3 LEU 87 - HG2 MET 383 far 0 60 0 - 7.8-10.8
Violated in 0 structures by 0.00 A.
Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A):
1 out of 6 assignments used, quality = 0.84:
HB3 ARG 78 + HG2 MET 83 OK 84 85 100 99 2.3-4.5 2953/1.8=67, 1645/3.4=64...(8)
?HB3 LEU 73 - HG2 MET 83 lone 2 56 100 3 3.8-4.7 2953/1.8=2
HB3 ARG 78 - HG2 MET 383 far 0 85 0 - 7.4-9.6
HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 7.5-8.5
HG3 ARG 70 - HG2 MET 383 far 0 85 0 - 9.5-10.8
Violated in 2 structures by 0.03 A.
Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A):
1 out of 15 assignments used, quality = 1.00:
* QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-2.2 3.4=100
QD LYS 80 - HG2 MET 383 far 2 63 3 - 4.3-7.7
QE MET 83 - HG2 MET 383 far 0 100 0 - 4.4-6.6
HG2 ARG 78 - HG2 MET 83 far 0 100 0 - 4.4-7.4
QD LYS 80 - HG2 MET 83 far 0 63 0 - 4.5-6.8
HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 6.2-8.2
HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 6.4-8.0
QB LEU 84 - HG2 MET 83 far 0 93 0 - 6.5-7.0
QB LEU 84 - HG2 MET 383 far 0 93 0 - 6.7-7.8
HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 8.0-9.1
HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 9.0-10.2
HG2 ARG 78 - HG2 MET 383 far 0 100 0 - 9.3-12.5
HB2 LEU 86 - HG2 MET 383 far 0 100 0 - 9.5-12.3
Violated in 0 structures by 0.00 A.
Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.89 A):
3 out of 6 assignments used, quality = 1.00:
* QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 4.1-4.7 3004/2.9=90...(8)
QD1 LEU 84 + HG2 MET 383 OK 74 100 100 74 3.5-4.8 3002=36, 2954/1.8=29...(5)
?HB3 LEU 73 + HG2 MET 83 OK 52 95 100 54 3.8-4.7 2954/1.8=23, 2962/2.9=21...(4)
QD1 LEU 87 - HG2 MET 83 far 0 100 0 - 6.8-8.4
QD1 LEU 87 - HG2 MET 383 far 0 100 0 - 7.0-8.7
Violated in 0 structures by 0.00 A.
Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.24 A):
1 out of 2 assignments used, quality = 1.00:
QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 4.1-5.3 2956/1.8=91, 2973/3.9=77...(21)
QD2 LEU 73 - HG2 MET 383 far 0 100 0 - 6.2-7.8
Violated in 1 structures by 0.00 A.
Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A):
1 out of 5 assignments used, quality = 1.00:
* HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100
HG2 MET 83 - HG3 MET 383 far 10 100 10 - 3.0-6.1
HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 7.7-9.3
HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 9.6-12.9
HB2 CYS 69 - HG3 MET 383 far 0 100 0 - 9.7-10.9
Violated in 0 structures by 0.00 A.
Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A):
1 out of 11 assignments used, quality = 1.00:
* QE MET 83 + HG3 MET 83 OK 100 100 100 100 3.0-3.2 3.4=100
QE MET 83 - HG3 MET 383 far 2 100 3 - 4.2-5.9
HG LEU 86 - HG3 MET 83 far 0 60 0 - 5.1-7.8
HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 5.2-7.2
QB LEU 84 - HG3 MET 383 far 0 81 0 - 5.6-6.5
HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 6.4-7.9
HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 6.7-8.1
QB LEU 84 - HG3 MET 83 far 0 81 0 - 6.8-7.2
HG LEU 86 - HG3 MET 383 far 0 60 0 - 8.0-10.9
HB2 LEU 86 - HG3 MET 383 far 0 96 0 - 8.8-11.1
HG2 ARG 78 - HG3 MET 383 far 0 99 0 - 9.2-11.4
Violated in 0 structures by 0.00 A.
Peak 2952 from c13no.peaks (1.66, 2.15, 31.51 ppm; 3.83 A):
2 out of 6 assignments used, quality = 1.00:
* HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-2.3 2.9=100
HB3 MET 83 + HG3 MET 383 OK 86 100 98 88 2.6-4.4 2958=45, 1.8/2967=30...(13)
HB3 LEU 87 - HG3 MET 83 far 0 60 0 - 6.5-9.9
HB3 LEU 87 - HG3 MET 383 far 0 60 0 - 7.2-9.9
Violated in 0 structures by 0.00 A.
Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A):
1 out of 6 assignments used, quality = 0.84:
HB3 ARG 78 + HG3 MET 83 OK 84 85 100 99 3.4-4.7 2946/1.8=83, 1645/3.4=70...(8)
?HB3 LEU 73 - HG3 MET 83 lone 2 56 100 3 2.5-3.9 2946/1.8=2
HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 6.4-7.8
HB3 ARG 78 - HG3 MET 383 far 0 85 0 - 7.3-8.9
HG3 ARG 70 - HG3 MET 383 far 0 85 0 - 9.1-10.9
Violated in 3 structures by 0.02 A.
Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A):
3 out of 6 assignments used, quality = 1.00:
QD1 LEU 84 + HG3 MET 83 OK 99 100 100 99 4.1-4.7 3004/2.9=88...(8)
QD1 LEU 84 + HG3 MET 383 OK 87 100 100 87 2.7-3.3 1933/1898=50...(7)
?HB3 LEU 73 + HG3 MET 83 OK 59 95 100 61 2.5-3.9 2948/1.8=22, 2962/2.9=21...(6)
QD1 LEU 87 - HG3 MET 383 far 0 100 0 - 6.3-7.8
QD1 LEU 87 - HG3 MET 83 far 0 100 0 - 6.6-8.3
Violated in 0 structures by 0.00 A.
Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A):
2 out of 4 assignments used, quality = 1.00:
QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 2.6-4.7 2.1/2956=89, 3.2/1898=70...(20)
QD1 LEU 73 + HG3 MET 383 OK 38 100 40 96 4.5-6.4 2969/3.0=51, 1073/4.7=50...(10)
?HB3 LEU 73 - HG3 MET 83 poor 13 39 100 32 2.5-3.9 1777/2956=12...(6)
Violated in 0 structures by 0.00 A.
Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.71 A):
1 out of 2 assignments used, quality = 1.00:
QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 3.7-4.9 2973/2971=69...(21)
QD2 LEU 73 - HG3 MET 383 far 0 100 0 - 5.8-7.6
Violated in 1 structures by 0.01 A.
Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A):
2 out of 4 assignments used, quality = 1.00:
* HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100
HB2 MET 83 + HB3 MET 383 OK 38 100 48 81 3.5-4.9 2965=28, 2.9/2958=23...(12)
HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 7.9-9.0
HG3 GLU 81 - HB3 MET 383 far 0 100 0 - 10.0-11.4
Violated in 0 structures by 0.00 A.
Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A):
2 out of 4 assignments used, quality = 1.00:
* HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-2.3 2.9=100
HG3 MET 83 + HB3 MET 383 OK 82 100 95 87 2.6-4.4 2952=40, 2967/1.8=28...(14)
QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.4-7.0
QB GLU 85 - HB3 MET 383 far 0 65 0 - 8.8-9.5
Violated in 0 structures by 0.00 A.
Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A):
2 out of 5 assignments used, quality = 1.00:
* HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.5-2.9 2.9=100
HG2 MET 83 + HB3 MET 383 OK 35 100 40 88 3.2-5.6 1.8/2958=41, ~2967=25...(10)
HB2 CYS 69 - HB3 MET 383 far 0 99 0 - 7.5-8.7
HB2 CYS 69 - HB3 MET 83 far 0 99 0 - 7.8-9.3
HD3 ARG 44 - HB3 MET 83 far 0 95 0 - 9.8-12.2
Violated in 0 structures by 0.00 A.
Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A):
2 out of 4 assignments used, quality = 1.00:
?HB3 LEU 73 + HB3 MET 83 OK 100 100 100 100 3.5-4.9 2961/2.9=95, 1898/2.9=91...(5)
?HB3 LEU 73 + HB3 MET 383 OK 82 100 100 82 4.7-5.7 1895/2963=40...(4)
QD2 LEU 87 - HB3 MET 83 lone 10 93 78 14 4.4-6.1 3124/2990=10, 1780/2964=4
QD2 LEU 87 - HB3 MET 383 lone 4 93 88 4 4.3-6.2 1780/2964=3
Violated in 0 structures by 0.00 A.
Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A):
1 out of 4 assignments used, quality = 0.99:
?HB3 LEU 73 + HG2 MET 83 OK 99 100 100 99 3.8-4.7 1898/1.8=90...(6)
QD2 LEU 87 - HG2 MET 383 far 0 93 0 - 6.0-7.3
QD2 LEU 87 - HG2 MET 83 far 0 93 0 - 6.6-8.2
Violated in 0 structures by 0.00 A.
Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A):
3 out of 6 assignments used, quality = 1.00:
QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 2.3-3.1 3004/1.8=95...(10)
QD1 LEU 84 + HB3 MET 383 OK 62 100 100 62 3.2-4.2 3002/3.0=20, 2954/3.0=19...(6)
?HB3 LEU 73 + HB3 MET 83 OK 46 95 98 49 3.5-4.9 2954/2.9=19, 2948/2.9=18...(5)
?HB3 LEU 73 - HB3 MET 383 far 17 95 18 - 4.7-5.7
QD1 LEU 87 - HB3 MET 83 far 2 100 3 - 4.9-6.6
QD1 LEU 87 - HB3 MET 383 far 0 100 0 - 5.7-7.4
Violated in 0 structures by 0.00 A.
Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A):
2 out of 4 assignments used, quality = 1.00:
QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 2.3-4.9 2972/3.0=60, ~1784=49...(21)
QD1 LEU 73 + HB3 MET 383 OK 95 99 100 97 3.0-4.6 2969/1.8=49, 1081/4.5=45...(11)
?HB3 LEU 73 - HB3 MET 83 poor 9 38 100 24 3.5-4.9 2972/3.0=8, 2955/2.9=7...(4)
?HB3 LEU 73 - HB3 MET 383 lone 3 38 55 12 4.7-5.7 1777/2964=5, 2969/1.8=3
Violated in 0 structures by 0.00 A.
Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A):
2 out of 2 assignments used, quality = 1.00:
QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 3.2-4.5 1784/3.0=77, 2956/2.9=64...(20)
QD2 LEU 73 + HB3 MET 383 OK 79 99 88 91 4.1-5.8 ~2969=36, 2.1/2963=35...(10)
Violated in 0 structures by 0.00 A.
Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A):
2 out of 6 assignments used, quality = 1.00:
* HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 MET 83 + HB2 MET 383 OK 39 100 48 83 3.5-4.9 2957=28, 2958/3.0=23...(13)
HB3 LEU 87 - HB2 MET 83 far 0 60 0 - 6.0-9.5
HB3 LEU 87 - HB2 MET 383 far 0 60 0 - 7.4-10.4
Violated in 0 structures by 0.00 A.
Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A):
2 out of 4 assignments used, quality = 1.00:
* HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.9-3.0 2.9=100
HG3 MET 83 + HB2 MET 383 OK 56 100 75 74 3.1-4.6 2958/1.8=30, 2.9/2965=15...(12)
QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.0-6.4
QB GLU 85 - HB2 MET 383 far 0 65 0 - 9.8-10.8
Violated in 0 structures by 0.00 A.
Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.49 A):
2 out of 6 assignments used, quality = 1.00:
QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.0-2.5 3004=85, 1080/1078=72...(10)
QD1 LEU 84 + HB2 MET 383 OK 33 100 55 60 4.4-5.4 2962/1.8=24, 3002/3.0=21...(5)
?HB3 LEU 73 - HB2 MET 83 far 2 95 3 - 5.0-6.1
?HB3 LEU 73 - HB2 MET 383 far 2 95 3 - 5.0-5.9
QD1 LEU 87 - HB2 MET 83 far 0 100 0 - 5.5-7.1
QD1 LEU 87 - HB2 MET 383 far 0 100 0 - 7.1-8.8
Violated in 0 structures by 0.00 A.
Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A):
2 out of 4 assignments used, quality = 0.99:
QD1 LEU 73 + HB2 MET 383 OK 99 99 100 100 3.7-4.9 2997/3004=76...(12)
QD1 LEU 73 + HB2 MET 83 OK 30 99 30 100 3.8-6.3 2972/3.0=68, ~1784=57...(23)
?HB3 LEU 73 - HB2 MET 83 poor 6 39 60 25 5.0-6.1 2972/3.0=8, 2955/2.9=8...(4)
?HB3 LEU 73 - HB2 MET 383 lone 5 39 63 20 5.0-5.9 2939/3000=6, 2997/3004=5...(6)
Violated in 0 structures by 0.00 A.
Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.32 A increased from 5.01 A):
2 out of 2 assignments used, quality = 0.98:
QD2 LEU 73 + HB2 MET 83 OK 95 100 95 100 4.6-5.7 2973/3.0=89, 2956/2.9=79...(24)
QD2 LEU 73 + HB2 MET 383 OK 62 100 63 99 4.8-6.5 3067/3004=74...(12)
Violated in 1 structures by 0.00 A.
Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A):
1 out of 3 assignments used, quality = 0.99:
* HG3 MET 83 + HA MET 83 OK 99 100 100 99 2.6-3.1 3.9=80, 2981/3.0=43...(14)
HG3 MET 83 - HA MET 383 far 0 100 0 - 5.1-6.9
QB GLU 85 - HA MET 83 far 0 65 0 - 5.1-5.6
Violated in 0 structures by 0.00 A.
Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A):
1 out of 5 assignments used, quality = 0.99:
QD1 LEU 73 + HA MET 83 OK 99 99 100 100 2.4-5.1 2.1/2973=88, 3.2/2974=70...(14)
QD1 LEU 73 - HA MET 383 far 17 99 18 - 4.6-5.8
?HB3 LEU 73 - HA MET 83 poor 10 39 100 24 2.7-4.1 1777/2973=12...(4)
HB3 ARG 44 - HA MET 83 far 0 81 0 - 9.3-11.6
Violated in 12 structures by 0.11 A.
Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A):
1 out of 2 assignments used, quality = 1.00:
QD2 LEU 73 + HA MET 83 OK 100 100 100 100 2.7-3.7 1784=93, 3068/3062=58...(17)
QD2 LEU 73 - HA MET 383 far 0 100 0 - 5.8-7.4
Violated in 0 structures by 0.00 A.
Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 4.18 A increased from 3.71 A):
1 out of 2 assignments used, quality = 0.22:
?HB3 LEU 73 + HA MET 83 OK 22 93 100 24 2.7-4.1 1932/2973=15...(5)
Violated in 0 structures by 0.00 A.
Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A):
1 out of 7 assignments used, quality = 0.87:
* QD2 LEU 86 + HA MET 83 OK 87 98 98 91 3.3-4.6 2.1/3062=73, 1098/382=49...(5)
?HB3 LEU 73 - HA MET 83 lone 1 100 100 1 2.7-4.1
QG2 VAL 77 - HA MET 83 far 0 95 0 - 6.7-7.3
QD2 LEU 86 - HA MET 383 far 0 98 0 - 7.2-10.8
QG1 VAL 77 - HA MET 83 far 0 100 0 - 8.3-9.7
QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.3-9.1
Violated in 11 structures by 0.10 A.
Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 4.14 A increased from 3.48 A):
3 out of 10 assignments used, quality = 1.00:
QE MET 83 + HA MET 83 OK 100 100 100 100 3.6-4.3 1640=93, 2977/3.0=68...(7)
* HB2 LEU 86 + HA MET 83 OK 60 96 65 97 4.0-5.4 3055/3062=63...(4)
HG LEU 86 + HA MET 83 OK 36 60 63 97 2.5-5.3 2.1/3062=74, 2.1/2975=72...(5)
HG2 ARG 78 - HA MET 83 far 0 99 0 - 5.0-6.5
QB LEU 84 - HA MET 83 far 0 81 0 - 5.4-5.7
QE MET 83 - HA MET 383 far 0 100 0 - 6.6-7.8
QB LEU 84 - HA MET 383 far 0 81 0 - 6.8-7.9
HB3 ARG 74 - HA MET 83 far 0 81 0 - 7.3-8.4
HG LEU 86 - HA MET 383 far 0 60 0 - 9.1-11.7
HB2 LEU 86 - HA MET 383 far 0 96 0 - 9.2-11.7
Violated in 0 structures by 0.00 A.
Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A):
1 out of 12 assignments used, quality = 0.99:
* QE MET 83 + HB2 MET 83 OK 99 100 100 99 2.8-3.6 8124=93, 1640/3.0=46...(6)
QB LEU 84 - HB2 MET 83 far 0 81 0 - 4.5-5.0
QE MET 83 - HB2 MET 383 far 0 100 0 - 4.8-5.9
HG LEU 86 - HB2 MET 83 far 0 60 0 - 5.1-8.2
HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 6.6-8.1
HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 7.0-8.2
QB LEU 84 - HB2 MET 383 far 0 81 0 - 7.2-8.3
HG LEU 86 - HB2 MET 383 far 0 60 0 - 8.1-10.8
HB2 LEU 86 - HB2 MET 383 far 0 96 0 - 8.5-10.5
HG2 ARG 78 - HB2 MET 383 far 0 99 0 - 8.9-10.6
HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 9.2-10.2
HB3 ARG 74 - HB2 MET 383 far 0 81 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 84 + HA MET 83 OK 100 100 100 100 3.5-3.6 3.5=100
H ARG 78 - HA MET 83 far 0 85 0 - 6.2-6.9
H LEU 84 - HA MET 383 far 0 100 0 - 7.2-7.9
Violated in 0 structures by 0.00 A.
Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.02 A):
1 out of 2 assignments used, quality = 0.87:
* H MET 83 + HA MET 83 OK 87 87 100 100 2.7-2.9 3.0=100
H MET 83 - HA MET 383 far 0 87 0 - 8.0-8.9
Violated in 0 structures by 0.00 A.
Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 5.49 A increased from 4.63 A):
3 out of 4 assignments used, quality = 1.00:
H LEU 84 + HG3 MET 83 OK 100 100 100 100 5.0-5.3 1078/2.9=98, 3.5/2971=91...(10)
H LEU 84 + HG3 MET 383 OK 67 100 98 68 5.2-6.0 2985/2958=36...(3)
H ARG 78 + HG3 MET 83 OK 61 85 73 100 5.0-6.3 1647/3.4=92, 1022/1.8=73...(5)
H ARG 78 - HG3 MET 383 far 0 85 0 - 8.8-10.3
Violated in 0 structures by 0.00 A.
Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A):
1 out of 2 assignments used, quality = 0.97:
* H MET 83 + HG3 MET 83 OK 97 97 100 100 3.7-4.4 1068/1.8=94, 3.0/2971=77...(12)
H MET 83 - HG3 MET 383 far 0 97 0 - 5.4-6.7
Violated in 1 structures by 0.00 A.
Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.39 A):
1 out of 4 assignments used, quality = 0.89:
H GLN 82 + HG2 MET 83 OK 89 92 98 99 4.6-5.8 347/1068=94, 1646/3.4=77
H GLU 85 - HG2 MET 83 far 0 99 0 - 6.4-7.5
H GLN 82 - HG2 MET 383 far 0 92 0 - 7.5-10.2
H GLU 85 - HG2 MET 383 far 0 99 0 - 8.3-10.2
Violated in 2 structures by 0.04 A.
Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 5.04 A increased from 4.74 A):
2 out of 4 assignments used, quality = 1.00:
H LEU 84 + HG2 MET 83 OK 97 97 100 100 4.5-5.0 1078/2.9=90, 2985/2.9=81...(9)
* H ARG 78 + HG2 MET 83 OK 84 97 88 100 4.4-5.9 1022=84, 1647/3.4=83...(6)
H LEU 84 - HG2 MET 383 far 0 97 0 - 5.7-7.7
H ARG 78 - HG2 MET 383 far 0 97 0 - 8.6-10.9
Violated in 0 structures by 0.00 A.
Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A):
1 out of 2 assignments used, quality = 1.00:
* H MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.7 1068=100, 1070/3.4=68...(12)
H MET 83 - HG2 MET 383 far 0 100 0 - 5.7-8.3
Violated in 0 structures by 0.00 A.
Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A):
1 out of 4 assignments used, quality = 0.97:
* H LEU 84 + HB3 MET 83 OK 97 97 100 100 3.1-3.7 1078/1.8=91, 4.5=81...(12)
H LEU 84 - HB3 MET 383 far 0 97 0 - 5.2-6.3
H ARG 78 - HB3 MET 83 far 0 96 0 - 7.1-8.0
H ARG 78 - HB3 MET 383 far 0 96 0 - 8.6-9.7
Violated in 0 structures by 0.00 A.
Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A):
1 out of 2 assignments used, quality = 0.97:
* H MET 83 + HB3 MET 83 OK 97 97 100 100 3.5-3.6 4.1=100
H MET 83 - HB3 MET 383 far 0 97 0 - 5.8-6.9
Violated in 0 structures by 0.00 A.
Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.25 A):
1 out of 4 assignments used, quality = 1.00:
* H LEU 84 + HB2 MET 83 OK 100 100 100 100 2.5-2.8 1078=95, 2985/1.8=75...(11)
H LEU 84 - HB2 MET 383 far 0 100 0 - 6.5-7.8
H ARG 78 - HB2 MET 83 far 0 85 0 - 7.0-7.7
H ARG 78 - HB2 MET 383 far 0 85 0 - 8.5-9.1
Violated in 0 structures by 0.00 A.
Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A):
1 out of 2 assignments used, quality = 1.00:
* H MET 83 + HB2 MET 83 OK 100 100 100 100 2.1-2.5 4.1=100
H MET 83 - HB2 MET 383 far 0 100 0 - 6.4-8.0
Violated in 0 structures by 0.00 A.
Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.55 A):
2 out of 5 assignments used, quality = 0.92:
* HA LYS 80 + HB3 MET 83 OK 74 100 78 96 4.2-5.4 8127/4.2=68, 2903/4.1=47...(5)
HA LEU 84 + HB3 MET 83 OK 69 70 100 99 4.0-4.4 2.9/2985=70, ~1078=57...(9)
HA LEU 84 - HB3 MET 383 far 4 70 5 - 5.1-6.1
HA LYS 80 - HB3 MET 383 far 0 100 0 - 5.9-6.7
HA ARG 66 - HB3 MET 383 far 0 95 0 - 9.1-10.4
Violated in 0 structures by 0.00 A.
Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A):
2 out of 5 assignments used, quality = 1.00:
* HA LYS 80 + HB2 MET 83 OK 98 100 100 98 2.6-3.7 8127/2977=77...(6)
HA LEU 84 + HB2 MET 83 OK 70 71 100 99 4.3-4.8 2.9/1078=79, 3.8/3004=59...(8)
HA LYS 80 - HB2 MET 383 far 0 100 0 - 6.0-7.2
HA LEU 84 - HB2 MET 383 far 0 71 0 - 6.7-7.8
HA ARG 66 - HB2 MET 383 far 0 96 0 - 9.0-10.4
Violated in 0 structures by 0.00 A.
Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A):
1 out of 7 assignments used, quality = 1.00:
* QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100
?HB3 LEU 73 - HG LEU 384 far 5 95 5 - 3.3-5.6
QD1 LEU 87 - HG LEU 84 far 2 100 3 - 3.5-5.8
QD1 LEU 84 - HG LEU 384 far 0 100 0 - 7.3-8.3
QD1 LEU 87 - HG LEU 384 far 0 100 0 - 8.5-10.0
QD1 LEU 65 - HG LEU 384 far 0 97 0 - 9.0-11.0
Violated in 0 structures by 0.00 A.
Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A):
1 out of 6 assignments used, quality = 1.00:
QD1 LEU 73 + HG LEU 384 OK 100 100 100 100 2.0-3.9 2997/2.1=88, 2939/321=50...(17)
?HB3 LEU 73 - HG LEU 384 poor 17 39 43 - 3.3-5.6
QD1 LEU 73 - HG LEU 84 far 0 100 0 - 6.3-8.5
QD2 LEU 62 - HG LEU 384 far 0 99 0 - 9.7-10.3
HB3 ARG 44 - HG LEU 384 far 0 89 0 - 9.7-12.8
Violated in 0 structures by 0.00 A.
Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.55 A increased from 2.40 A):
1 out of 14 assignments used, quality = 1.00:
* QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.3-2.6 2.5=100
HG2 ARG 70 - QD1 LEU 384 far 0 92 0 - 3.9-4.2
QE MET 83 - QD1 LEU 84 far 0 93 0 - 4.0-4.7
QE MET 83 - QD1 LEU 384 far 0 93 0 - 4.4-5.1
QD LYS 80 - QD1 LEU 84 far 0 87 0 - 4.7-5.8
HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 5.9-7.3
HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 6.0-7.2
HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 6.2-7.7
QD LYS 80 - QD1 LEU 384 far 0 87 0 - 6.5-8.5
QB LEU 84 - QD1 LEU 384 far 0 100 0 - 6.6-7.6
HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 7.9-9.1
HG2 ARG 70 - QD1 LEU 84 far 0 92 0 - 9.5-10.7
Violated in 1 structures by 0.00 A.
Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A):
1 out of 10 assignments used, quality = 1.00:
* HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100
HG LEU 87 - QD1 LEU 84 far 0 95 0 - 3.9-6.2
HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.7-8.0
HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 6.0-6.6
HG LEU 86 - QD1 LEU 384 far 0 90 0 - 6.1-7.6
HG LEU 87 - QD1 LEU 384 far 0 95 0 - 6.3-8.2
HG LEU 84 - QD1 LEU 384 far 0 100 0 - 7.3-8.3
HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 8.9-9.5
HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 9.7-10.8
HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 9.7-10.4
Violated in 0 structures by 0.00 A.
Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.44 A increased from 3.24 A):
1 out of 2 assignments used, quality = 0.94:
HA ARG 70 + QD1 LEU 384 OK 94 98 100 96 3.0-3.4 1188/8315=42...(11)
HA ARG 70 - QD1 LEU 84 far 0 98 0 - 8.6-9.4
Violated in 0 structures by 0.00 A.
Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.75 A):
1 out of 6 assignments used, quality = 0.92:
QD1 LEU 73 + QD1 LEU 384 OK 92 100 100 93 1.7-1.9 2.1/3067=37, 2993/2.1=33...(17)
?HB3 LEU 73 - QD1 LEU 384 lone 5 39 100 13 2.2-2.9 1777/3067=7, 2939/2.4=4
QD1 LEU 73 - QD1 LEU 84 far 0 100 0 - 3.8-5.8
QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 8.8-9.5
HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 8.8-10.3
Violated in 0 structures by 0.00 A.
Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A):
0 out of 7 assignments used, quality = 0.00:
! QG1 VAL 88 - QB LEU 84 far 0 95 0 - 5.0-5.5
QD2 LEU 86 - QB LEU 84 far 0 100 0 - 5.2-6.9
QD2 LEU 86 - QB LEU 384 far 0 100 0 - 5.8-9.3
QG2 VAL 77 - QB LEU 384 far 0 99 0 - 8.2-8.8
QG1 VAL 77 - QB LEU 384 far 0 98 0 - 10.0-10.7
Violated in 20 structures by 0.41 A.
Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A):
0 out of 6 assignments used, quality = 0.00:
HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.5-6.0
HB3 LEU 65 - QB LEU 384 far 0 100 0 - 6.4-9.3
HB3 LEU 86 - QB LEU 384 far 0 96 0 - 7.0-8.5
HB3 LEU 89 - QB LEU 84 far 0 89 0 - 8.3-8.9
Violated in 20 structures by 0.95 A.
Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 5.12 A increased from 4.10 A):
1 out of 4 assignments used, quality = 0.76:
HB2 MET 83 + QB LEU 84 OK 76 76 100 100 4.5-5.0 3004/2.5=98...(13)
HG3 GLU 81 - QB LEU 84 far 2 76 3 - 5.5-7.2
HB2 MET 83 - QB LEU 384 far 0 76 0 - 7.2-8.3
HG3 GLU 113 - QB LEU 84 far 0 65 0 - 8.5-10.1
Violated in 0 structures by 0.00 A.
Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 5.20 A increased from 4.16 A):
2 out of 4 assignments used, quality = 0.69:
* HB VAL 88 + QB LEU 84 OK 58 71 100 82 4.6-5.2 4.0/3015=58...(3)
HB2 LEU 87 + QB LEU 84 OK 26 81 33 100 4.8-6.3 3.2/3114=96, 3.2/3117=91...(14)
HB2 LEU 87 - QB LEU 384 far 0 81 0 - 6.3-7.3
HG2 GLU 67 - QB LEU 384 far 0 68 0 - 7.3-8.2
Violated in 0 structures by 0.00 A.
Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 4.80 A increased from 3.84 A):
3 out of 6 assignments used, quality = 1.00:
HG2 MET 83 + QD1 LEU 84 OK 99 100 100 100 4.1-4.7 2.9/3004=89...(8)
HG2 MET 83 + QD1 LEU 384 OK 93 100 100 93 3.5-4.8 2961/1933=52...(7)
HB2 CYS 69 + QD1 LEU 384 OK 62 97 83 78 4.4-5.6 3005/2.4=57, 2563=32, 4.6/990=24
HB2 CYS 69 - QD1 LEU 84 far 0 97 0 - 8.4-9.6
HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 8.7-10.6
HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 10.0-11.6
Violated in 0 structures by 0.00 A.
Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A):
0 out of 2 assignments used, quality = 0.00:
HG2 GLU 76 - QD1 LEU 384 far 0 57 0 - 6.7-7.8
HG2 GLU 67 - QD1 LEU 384 far 0 89 0 - 8.9-9.7
Violated in 20 structures by 3.34 A.
Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A):
1 out of 5 assignments used, quality = 0.78:
HB2 MET 83 + QD1 LEU 84 OK 78 85 100 92 2.0-2.5 1078/1080=47...(12)
HB2 MET 83 - QD1 LEU 384 far 0 85 0 - 4.4-5.4
HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.9-6.4
HB VAL 77 - QD1 LEU 384 far 0 97 0 - 8.9-9.4
HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 9.8-11.0
Violated in 0 structures by 0.00 A.
Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.18 A):
1 out of 4 assignments used, quality = 0.59:
HB2 CYS 69 + QB LEU 384 OK 59 73 100 80 2.4-4.2 2546/8248=39...(5)
HG2 MET 83 - QB LEU 84 far 0 87 0 - 6.5-7.0
HG2 MET 83 - QB LEU 384 far 0 87 0 - 6.7-7.8
HB2 CYS 69 - QB LEU 84 far 0 73 0 - 9.9-11.0
Violated in 0 structures by 0.00 A.
Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A):
1 out of 6 assignments used, quality = 0.99:
HD2 PRO 75 + QD1 LEU 384 OK 99 100 100 99 3.0-3.4 1.8/8315=85, 2683=40...(10)
HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 6.3-6.8
HA GLN 71 - QD1 LEU 384 far 0 68 0 - 6.8-7.1
HD2 PRO 75 - QD1 LEU 84 far 0 100 0 - 8.2-8.9
HB3 SER 79 - QD1 LEU 384 far 0 99 0 - 9.1-9.8
HB3 SER 111 - QD1 LEU 84 far 0 97 0 - 9.7-11.9
Violated in 0 structures by 0.00 A.
Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 4.44 A increased from 3.95 A):
1 out of 2 assignments used, quality = 0.98:
HA PRO 75 + QD1 LEU 384 OK 98 99 100 99 4.1-4.5 3.6/8315=76, 3.6/3006=69...(5)
HA PRO 75 - QD1 LEU 84 far 0 99 0 - 6.0-6.8
Violated in 2 structures by 0.00 A.
Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A):
0 out of 4 assignments used, quality = 0.00:
HA GLU 67 - QB LEU 384 far 0 93 0 - 5.0-5.8
HA LEU 86 - QB LEU 84 far 0 99 0 - 6.5-6.6
HA GLU 76 - QB LEU 384 far 0 100 0 - 9.4-9.8
HA LEU 86 - QB LEU 384 far 0 99 0 - 9.6-11.0
Violated in 20 structures by 0.97 A.
Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.36 A increased from 3.87 A):
1 out of 4 assignments used, quality = 0.99:
* H LEU 86 + QB LEU 84 OK 99 99 100 100 4.1-4.4 358/1087=69, 383/2.5=67...(11)
HZ PHE 47 - QB LEU 384 far 0 90 0 - 5.5-6.2
HD1 TRP 72 - QB LEU 384 far 0 85 0 - 8.6-9.7
H LEU 86 - QB LEU 384 far 0 99 0 - 8.8-10.2
Violated in 1 structures by 0.00 A.
Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.88 A increased from 4.34 A):
1 out of 2 assignments used, quality = 0.97:
* H LEU 87 + QB LEU 84 OK 97 97 100 100 4.4-4.9 3017/2.5=79...(9)
H LEU 87 - QB LEU 384 far 0 97 0 - 7.5-8.9
Violated in 0 structures by 0.00 A.
Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A):
1 out of 3 assignments used, quality = 1.00:
* H GLU 85 + QB LEU 84 OK 100 100 100 100 2.1-2.6 1087=93, 354/1079=65...(9)
H GLN 82 - QB LEU 84 far 0 73 0 - 5.0-6.1
HE21 GLN 71 - QB LEU 384 far 0 97 0 - 8.2-9.2
Violated in 0 structures by 0.00 A.
Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 84 + QB LEU 84 OK 100 100 100 100 2.3-2.9 1079=99, 3025/2.5=56...(15)
H LEU 84 - QB LEU 384 far 0 100 0 - 8.7-9.6
H ARG 78 - QB LEU 384 far 0 68 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 5.50 A increased from 4.68 A):
1 out of 2 assignments used, quality = 0.90:
H MET 83 + QB LEU 84 OK 90 90 100 100 4.8-5.3 353/1079=97, 1074/2.5=85...(5)
H MET 83 - QB LEU 384 far 0 90 0 - 8.7-9.6
Violated in 0 structures by 0.00 A.
Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A):
1 out of 2 assignments used, quality = 0.93:
* H VAL 88 + QB LEU 84 OK 93 93 100 100 4.1-4.7 3020/2.5=77...(9)
H VAL 88 - QB LEU 384 far 0 93 0 - 9.6-10.7
Violated in 0 structures by 0.00 A.
Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A):
1 out of 5 assignments used, quality = 0.93:
* H LEU 86 + HA LEU 84 OK 93 93 100 100 3.4-3.9 383=86, 358/3.5=84...(13)
HZ PHE 47 - HA LEU 384 far 0 73 0 - 6.0-6.8
H LEU 86 - HA LEU 384 far 0 93 0 - 8.4-9.3
HD1 TRP 72 - HA LEU 384 far 0 65 0 - 9.7-10.3
HD1 TRP 72 - HA LEU 84 far 0 65 0 - 10.0-10.9
Violated in 0 structures by 0.00 A.
Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A):
1 out of 2 assignments used, quality = 0.84:
* H LEU 87 + HA LEU 84 OK 84 85 100 99 3.0-3.5 1104/3123=60...(11)
H LEU 87 - HA LEU 384 far 0 85 0 - 6.9-7.6
Violated in 0 structures by 0.00 A.
Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A):
1 out of 3 assignments used, quality = 1.00:
* H GLU 85 + HA LEU 84 OK 100 100 100 100 3.5-3.6 3.5=100
H GLN 82 - HA LEU 84 far 0 73 0 - 6.8-7.2
H GLU 85 - HA LEU 384 far 0 100 0 - 9.8-10.6
Violated in 0 structures by 0.00 A.
Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 84 + HA LEU 84 OK 100 100 100 100 2.8-2.9 2.9=100
H LEU 84 - HA LEU 384 far 0 100 0 - 8.0-8.7
Violated in 0 structures by 0.00 A.
Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A):
1 out of 2 assignments used, quality = 0.93:
* H VAL 88 + HA LEU 84 OK 93 93 100 100 3.9-4.4 1123/3123=75...(10)
H VAL 88 - HA LEU 384 far 0 93 0 - 9.1-9.6
Violated in 0 structures by 0.00 A.
Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.92 A increased from 4.14 A):
1 out of 2 assignments used, quality = 0.97:
H GLU 85 + HG LEU 84 OK 97 97 100 100 2.9-4.8 1087/2.5=95, 3024/2.1=91...(4)
HE21 GLN 71 - HG LEU 384 far 0 85 0 - 8.5-11.5
Violated in 0 structures by 0.00 A.
Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A):
1 out of 3 assignments used, quality = 0.99:
* H LEU 84 + HG LEU 84 OK 99 100 100 99 1.8-3.6 1079/321=75, 3025/2.1=72...(7)
H ARG 78 - HG LEU 384 far 0 68 0 - 8.5-9.8
H LEU 84 - HG LEU 384 far 0 100 0 - 9.4-10.3
Violated in 5 structures by 0.04 A.
Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 5.14 A increased from 4.57 A):
1 out of 6 assignments used, quality = 0.93:
* H LEU 86 + QD1 LEU 84 OK 93 93 100 100 4.6-5.0 3009/2.5=84, 358/3024=77...(5)
H LEU 86 - QD1 LEU 384 far 0 93 0 - 7.0-7.5
HZ PHE 47 - QD1 LEU 384 far 0 73 0 - 7.1-7.7
HD1 TRP 72 - QD1 LEU 384 far 0 65 0 - 7.7-8.1
HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 9.8-10.7
HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 9.9-11.1
Violated in 0 structures by 0.00 A.
Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.08 A):
1 out of 3 assignments used, quality = 0.97:
* H GLU 85 + QD1 LEU 84 OK 97 97 100 100 3.8-4.0 1087/2.5=82, 3.5/816=70...(8)
H GLU 85 - QD1 LEU 384 far 0 97 0 - 7.9-8.6
HE21 GLN 71 - QD1 LEU 384 far 0 85 0 - 9.1-9.9
Violated in 0 structures by 0.00 A.
Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A):
1 out of 4 assignments used, quality = 1.00:
* H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.7-2.2 1080=100, 1079/2.5=68...(18)
H LEU 84 - QD1 LEU 384 far 0 100 0 - 6.1-6.8
H ARG 78 - QD1 LEU 384 far 0 68 0 - 6.4-6.8
H ARG 78 - QD1 LEU 84 far 0 68 0 - 8.2-8.8
Violated in 0 structures by 0.00 A.
Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A):
1 out of 3 assignments used, quality = 0.62:
H ARG 74 + QD1 LEU 384 OK 62 63 100 99 3.6-4.2 4.8/8315=51, 4.9/2997=48...(11)
H GLN 71 - QD1 LEU 384 far 0 93 0 - 6.0-6.4
H ARG 74 - QD1 LEU 84 far 0 63 0 - 8.3-9.2
Violated in 1 structures by 0.00 A.
Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A):
0 out of 3 assignments used, quality = 0.00:
H ARG 66 - QD1 LEU 384 far 0 87 0 - 8.1-9.0
HE ARG 44 - QD1 LEU 384 far 0 71 0 - 9.0-11.5
HE ARG 44 - QD1 LEU 84 far 0 71 0 - 9.3-12.7
Violated in 20 structures by 3.38 A.
Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A):
0 out of 3 assignments used, quality = 0.00:
QD1 LEU 84 - HG3 GLU 81 far 0 96 0 - 5.9-6.4
QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 8.5-10.3
QD1 LEU 84 - HG3 GLU 381 far 0 96 0 - 9.8-11.0
Violated in 20 structures by 1.74 A.
Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A):
0 out of 8 assignments used, quality = 0.00:
QD1 LEU 87 - HG2 GLU 85 far 0 58 0 - 5.5-5.9
QD1 LEU 84 - HG2 GLU 81 far 0 96 0 - 5.7-6.6
QD1 LEU 84 - HG2 GLU 85 far 0 58 0 - 5.8-6.4
QD1 LEU 65 - HG2 GLU 385 far 0 65 0 - 6.6-8.2
QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 7.7-10.5
QD2 LEU 89 - HG2 GLU 85 far 0 56 0 - 8.7-9.0
Violated in 20 structures by 0.58 A.
Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.29 A increased from 4.03 A):
1 out of 2 assignments used, quality = 0.92:
* QG1 VAL 88 + HG3 GLU 85 OK 92 98 100 93 4.0-4.3 3032/325=65, 3031/1.8=62
QD2 LEU 86 - HG3 GLU 85 far 2 68 3 - 4.8-6.6
Violated in 2 structures by 0.01 A.
Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.90 A increased from 4.36 A):
1 out of 7 assignments used, quality = 0.98:
* QG1 VAL 88 + HG2 GLU 85 OK 98 98 100 99 4.4-4.8 3030/1.8=92, 3032/326=79
QD2 LEU 86 - HG2 GLU 85 poor 15 68 23 - 5.3-6.9
QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 6.1-9.6
QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 7.4-10.8
QG1 VAL 77 - HG2 GLU 81 far 0 57 0 - 9.6-13.2
Violated in 1 structures by 0.00 A.
Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A):
1 out of 4 assignments used, quality = 0.88:
* QG1 VAL 88 + HA GLU 85 OK 88 90 100 97 3.0-3.6 2.1/3151=72, 3030/325=44...(7)
QD1 LEU 93 - HA GLU 85 far 0 96 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 5.16 A increased from 4.59 A):
1 out of 5 assignments used, quality = 0.90:
* QG1 VAL 88 + QB GLU 85 OK 90 90 100 100 4.1-5.0 3032/2.5=95, 3030/2.5=86...(6)
QD1 LEU 93 - QB GLU 85 far 0 96 0 - 9.2-9.8
QG1 VAL 77 - QB GLU 85 far 0 83 0 - 9.8-11.7
Violated in 0 structures by 0.00 A.
Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.83 A):
0 out of 3 assignments used, quality = 0.00:
HB2 SER 79 - HG2 GLU 81 poor 19 52 90 41 3.6-6.9 344/5.0=34, 342/3040=10
HA SER 79 - HG2 GLU 81 poor 12 52 23 - 5.2-8.0
HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 9.4-10.2
Violated in 1 structures by 0.08 A.
Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A):
0 out of 1 assignment used, quality = 0.00:
H SER 111 - HG3 GLU 85 far 0 100 0 - 9.0-10.2
Violated in 20 structures by 4.96 A.
Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 4.40 A increased from 3.91 A):
1 out of 3 assignments used, quality = 0.83:
* H GLU 85 + HG3 GLU 85 OK 83 83 100 100 4.1-4.3 2.9/325=83, 1085/1.8=80...(5)
H GLN 82 - HG3 GLU 85 far 0 100 0 - 6.9-7.5
H GLU 114 - HG3 GLU 85 far 0 76 0 - 7.1-8.5
Violated in 0 structures by 0.00 A.
Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A):
2 out of 4 assignments used, quality = 0.97:
H GLU 85 + HG2 GLU 85 OK 94 96 100 98 2.8-3.3 1085=75, 2.9/326=61...(5)
H GLN 82 + HG2 GLU 81 OK 53 60 98 92 2.4-4.0 2914/1.8=55, 1062/3.0=47...(6)
H GLU 85 - HG2 GLU 81 far 3 58 5 - 3.8-7.2
H GLN 82 - HG2 GLU 85 far 0 97 0 - 6.0-6.6
Violated in 0 structures by 0.00 A.
Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.21 A):
0 out of 1 assignment used, quality = 0.00:
H SER 111 - QB GLU 85 far 0 99 0 - 7.8-8.5
Violated in 20 structures by 3.95 A.
Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A):
1 out of 3 assignments used, quality = 0.65:
* H GLU 85 + QB GLU 85 OK 65 65 100 100 2.1-2.3 3.5=100
H GLN 82 - QB GLU 85 far 10 100 10 - 4.4-4.8
H GLU 114 - QB GLU 85 far 0 90 0 - 6.9-7.6
Violated in 0 structures by 0.00 A.
Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 5.50 A increased from 4.77 A):
0 out of 2 assignments used, quality = 0.00:
H GLU 113 - QB GLU 85 lone 4 100 100 5 5.0-5.8 3812/3784=4
H GLY 110 - QB GLU 85 far 0 99 0 - 9.9-10.6
Violated in 6 structures by 0.03 A.
Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.66 A):
1 out of 3 assignments used, quality = 0.83:
* H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.7 2.9=100
H GLN 82 - HA GLU 85 far 0 100 0 - 7.0-7.4
H GLU 114 - HA GLU 85 far 0 76 0 - 8.5-9.1
Violated in 0 structures by 0.00 A.
Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A):
1 out of 1 assignment used, quality = 1.00:
* H VAL 88 + HA GLU 85 OK 100 100 100 100 3.3-3.7 372=98, 1121/3151=62...(5)
Violated in 0 structures by 0.00 A.
Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A):
2 out of 5 assignments used, quality = 1.00:
* HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.4-3.0 3.0=100
HB3 LEU 89 + HA LEU 86 OK 35 100 43 82 3.7-4.6 1886=52, 1.8/1888=42
HB3 LEU 65 - HA LEU 386 far 0 89 0 - 8.2-12.4
HB3 LEU 62 - HA LEU 386 far 0 87 0 - 8.5-9.7
Violated in 0 structures by 0.00 A.
Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A):
1 out of 4 assignments used, quality = 0.78:
* QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.0-2.6 3.2=100
?HB3 LEU 73 - HB3 LEU 86 far 9 92 10 - 4.1-5.5
QD1 LEU 86 - HB3 LEU 386 far 0 78 0 - 8.4-10.1
Violated in 0 structures by 0.00 A.
Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A):
1 out of 7 assignments used, quality = 1.00:
* QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.4-3.2 3.2=100
QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 6.3-7.2
QD2 LEU 86 - HB3 LEU 386 far 0 100 0 - 7.1-11.3
QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 8.4-8.9
QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 9.8-11.5
Violated in 0 structures by 0.00 A.
Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A):
0 out of 10 assignments used, quality = 0.00:
QD1 LEU 87 - QD2 LEU 86 far 0 99 0 - 3.8-6.1
QD1 LEU 87 - QD2 LEU 386 far 0 99 0 - 4.4-7.6
QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 4.6-7.1
QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 4.7-6.5
QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 6.0-6.7
QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 7.3-11.3
QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 7.8-9.6
QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 8.4-10.1
Violated in 20 structures by 2.00 A.
Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A):
2 out of 16 assignments used, quality = 1.00:
* HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100
HG2 ARG 103 + QD2 LEU 122 OK 41 54 98 78 1.9-2.8 1.8/4036=22, 4038=17...(12)
HG2 ARG 123 - QD2 LEU 122 far 0 72 0 - 3.5-7.1
HB ILE 100 - QD2 LEU 122 far 0 77 0 - 3.6-6.8
HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 4.4-8.8
HG LEU 87 - QD2 LEU 86 far 0 100 0 - 4.6-7.8
HG LEU 87 - QD2 LEU 386 far 0 100 0 - 5.1-9.0
HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 5.2-5.9
HG LEU 84 - QD2 LEU 86 far 0 99 0 - 6.3-8.6
HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 6.5-8.3
HG LEU 84 - QD2 LEU 386 far 0 99 0 - 7.5-10.1
HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 7.5-9.0
QB ARG 48 - QD2 LEU 86 far 0 63 0 - 7.9-10.3
HG LEU 86 - QD2 LEU 386 far 0 100 0 - 8.5-12.9
HG2 GLN 91 - QD2 LEU 386 far 0 65 0 - 8.9-12.4
HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 9.6-11.6
Violated in 0 structures by 0.00 A.
Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A):
1 out of 9 assignments used, quality = 1.00:
* HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.4-3.2 3.2=100
?HB3 LEU 73 - QD2 LEU 86 far 2 84 3 - 3.9-6.1
HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.8-5.6
HB3 LEU 86 - QD2 LEU 386 far 0 100 0 - 7.1-11.3
HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 8.5-9.4
HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 8.9-12.0
HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 8.9-11.6
HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 9.8-15.2
Violated in 0 structures by 0.00 A.
Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A):
0 out of 9 assignments used, quality = 0.00:
QG GLU 125 - QD2 LEU 122 far 4 78 5 - 4.1-8.2
HB2 LEU 87 - QD2 LEU 86 far 2 78 3 - 2.8-7.0
HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 4.7-7.7
HB2 LEU 87 - QD2 LEU 386 far 0 78 0 - 4.7-8.6
QB GLN 107 - QD2 LEU 122 far 0 76 0 - 5.2-6.6
HB VAL 88 - QD2 LEU 86 far 0 87 0 - 5.3-7.6
HB2 PRO 126 - QD2 LEU 122 far 0 76 0 - 6.7-12.9
HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 8.0-9.4
HB VAL 88 - QD2 LEU 386 far 0 87 0 - 8.9-12.7
Violated in 19 structures by 0.69 A.
Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.40 A):
1 out of 5 assignments used, quality = 1.00:
* HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.0-2.6 3.2=100
?HB3 LEU 73 - QD1 LEU 86 lone 8 84 98 10 2.4-4.0 1781/3068=10
HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.7-7.5
HB3 LEU 86 - QD1 LEU 386 far 0 100 0 - 8.4-10.1
Violated in 0 structures by 0.00 A.
Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A):
1 out of 10 assignments used, quality = 1.00:
* HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100
HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 4.7-6.4
HG LEU 87 - QD1 LEU 86 far 0 100 0 - 5.2-7.8
HG LEU 84 - QD1 LEU 386 far 0 99 0 - 5.9-7.9
HG LEU 84 - QD1 LEU 86 far 0 99 0 - 6.0-8.3
HG LEU 87 - QD1 LEU 386 far 0 100 0 - 6.6-7.6
HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 7.5-8.2
HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 8.0-9.7
QB ARG 48 - QD1 LEU 86 far 0 63 0 - 8.1-10.0
HG LEU 86 - QD1 LEU 386 far 0 100 0 - 9.3-11.6
Violated in 0 structures by 0.00 A.
Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A):
1 out of 16 assignments used, quality = 0.97:
* HB2 LEU 86 + QD1 LEU 86 OK 97 99 100 98 2.0-2.6 3.2=75, 1782/3068=39...(15)
HG2 ARG 78 - QD1 LEU 86 far 2 100 3 - 3.5-4.4
QE MET 83 - QD1 LEU 86 far 0 100 0 - 3.9-5.2
HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 4.7-6.4
QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.8-6.7
QB LEU 84 - QD1 LEU 386 far 0 90 0 - 5.9-7.5
QE MET 83 - QD1 LEU 386 far 0 100 0 - 7.4-8.6
HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 7.6-8.3
HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 8.0-9.7
QB ARG 48 - QD1 LEU 86 far 0 97 0 - 8.1-10.0
HB2 LEU 86 - QD1 LEU 386 far 0 99 0 - 9.1-11.3
HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 9.2-10.8
HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 9.6-11.2
HG3 PRO 109 - QD1 LEU 86 far 0 76 0 - 9.8-12.2
Violated in 0 structures by 0.00 A.
Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.66 A increased from 4.14 A):
1 out of 6 assignments used, quality = 0.94:
* HG3 MET 83 + QD1 LEU 86 OK 94 99 100 95 3.7-4.7 3.9/3062=69...(4)
HG3 MET 83 - QD1 LEU 386 far 0 99 0 - 6.3-8.6
QB GLN 71 - QD1 LEU 86 far 0 90 0 - 6.9-7.7
QG GLU 90 - QD1 LEU 86 far 0 89 0 - 8.1-9.5
QG GLU 90 - QD1 LEU 386 far 0 89 0 - 9.2-11.3
HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 9.3-10.8
Violated in 4 structures by 0.01 A.
Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A):
0 out of 5 assignments used, quality = 0.00:
HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 4.7-6.4
HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.4-7.1
HG3 GLU 85 - QD1 LEU 86 far 0 100 0 - 7.1-7.9
HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 7.8-10.1
HG3 GLU 114 - QD1 LEU 86 far 0 96 0 - 8.3-9.8
Violated in 20 structures by 1.14 A.
Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A):
2 out of 6 assignments used, quality = 0.81:
* HG2 MET 83 + QD1 LEU 86 OK 65 73 93 95 3.3-5.5 1.8/3056=77, 3.9/3062=67
HD3 ARG 44 + QD1 LEU 86 OK 47 97 63 79 4.3-6.7 186/3081=52...(4)
HB2 CYS 69 - QD1 LEU 86 far 0 87 0 - 5.8-7.0
HG2 MET 83 - QD1 LEU 386 far 0 73 0 - 6.9-9.2
HB2 CYS 69 - QD1 LEU 386 far 0 87 0 - 8.3-9.4
HB3 ASP 37 - QD1 LEU 86 far 0 83 0 - 8.7-10.6
Violated in 1 structures by 0.00 A.
Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 4.00 A):
2 out of 4 assignments used, quality = 0.91:
HD3 ARG 78 + QD1 LEU 86 OK 80 83 100 97 1.8-3.4 1.8/3060=76, 2801=51...(8)
QB PRO 40 + QD1 LEU 86 OK 57 90 100 63 3.1-4.2 220/225=55, 251/1355=18
HB3 TRP 72 - QD1 LEU 86 far 2 97 3 - 4.6-5.8
HA ARG 44 - QD1 LEU 86 far 0 85 0 - 6.1-7.4
Violated in 0 structures by 0.00 A.
Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A):
1 out of 5 assignments used, quality = 0.61:
HD2 ARG 78 + QD1 LEU 86 OK 61 68 100 90 1.9-3.2 1.8/2801=53, 2809=44...(8)
HA CYS 69 - QD1 LEU 86 far 0 65 0 - 5.8-6.8
HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 7.2-9.1
HE2 LYS 80 - QD1 LEU 386 far 0 99 0 - 8.2-11.2
HD2 ARG 66 - QD1 LEU 386 far 0 100 0 - 9.6-11.3
Violated in 0 structures by 0.00 A.
Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A):
1 out of 3 assignments used, quality = 0.95:
HA LEU 73 + QD1 LEU 86 OK 95 100 100 95 1.7-2.1 2650=70, 1783/3068=61...(8)
HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 8.2-9.4
HA LEU 73 - QD1 LEU 386 far 0 100 0 - 9.7-10.9
Violated in 0 structures by 0.00 A.
Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A):
1 out of 3 assignments used, quality = 0.86:
* HA MET 83 + QD1 LEU 86 OK 86 90 100 95 1.8-2.8 2975/2.1=52...(8)
HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 5.9-7.1
HA MET 83 - QD1 LEU 386 far 0 90 0 - 7.5-9.3
Violated in 0 structures by 0.00 A.
Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A):
1 out of 12 assignments used, quality = 0.99:
* HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100
QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.5-6.0
QE MET 83 - HB3 LEU 86 far 0 100 0 - 6.1-7.3
HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 6.6-8.1
QB LEU 84 - HB3 LEU 386 far 0 90 0 - 7.0-8.5
HB3 ARG 74 - HB3 LEU 86 far 0 68 0 - 8.7-10.1
QE MET 83 - HB3 LEU 386 far 0 100 0 - 9.0-10.4
QB ARG 48 - HB3 LEU 86 far 0 97 0 - 9.1-11.2
HB2 LEU 86 - HB3 LEU 386 far 0 99 0 - 9.4-11.7
HG2 ARG 70 - HB3 LEU 386 far 0 65 0 - 9.9-11.2
Violated in 0 structures by 0.00 A.
Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A):
1 out of 8 assignments used, quality = 0.95:
* HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.3-3.0 3.0=100
HG LEU 87 - HB3 LEU 86 far 7 97 8 - 3.7-6.6
HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.3-8.2
HG LEU 87 - HB3 LEU 386 far 0 97 0 - 6.7-7.7
HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 7.0-8.2
HG LEU 84 - HB3 LEU 386 far 0 100 0 - 7.7-9.8
HB3 ARG 74 - HB3 LEU 86 far 0 81 0 - 8.7-10.1
HG LEU 86 - HB3 LEU 386 far 0 95 0 - 9.4-12.9
Violated in 0 structures by 0.00 A.
Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A):
1 out of 2 assignments used, quality = 0.83:
QD2 LEU 73 + HB3 LEU 86 OK 83 83 100 100 1.9-3.0 1782/1.8=84, 3068/3.2=61...(13)
QD2 LEU 73 - HB3 LEU 386 far 0 83 0 - 6.0-7.5
Violated in 1 structures by 0.02 A.
Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 73 + HG LEU 86 OK 100 100 100 100 2.6-3.8 3068/2.1=97, 1782/3.0=81...(14)
QD2 LEU 73 - HG LEU 386 far 0 100 0 - 6.7-9.0
Violated in 0 structures by 0.00 A.
Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.69 A increased from 3.47 A):
1 out of 2 assignments used, quality = 1.00:
QD2 LEU 73 + QD1 LEU 384 OK 100 100 100 100 2.9-3.8 2.1/2997=84, 3.2/1933=49...(21)
QD2 LEU 73 - QD1 LEU 84 far 0 100 0 - 4.4-5.5
Violated in 1 structures by 0.02 A.
Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A):
1 out of 2 assignments used, quality = 0.97:
QD2 LEU 73 + QD1 LEU 86 OK 97 100 100 97 1.7-2.3 1782/3055=42...(17)
QD2 LEU 73 - QD1 LEU 386 far 0 100 0 - 6.4-8.0
Violated in 0 structures by 0.00 A.
Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A):
1 out of 5 assignments used, quality = 0.73:
* HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100
HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 5.3-6.4
HB3 LEU 86 - HB2 LEU 386 far 0 73 0 - 9.4-11.7
Violated in 0 structures by 0.00 A.
Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A):
1 out of 5 assignments used, quality = 1.00:
* H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-2.7 4.0=100
HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 5.3-6.5
HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 7.7-8.8
HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 9.2-10.6
H LEU 86 - HB3 LEU 386 far 0 100 0 - 9.8-10.7
Violated in 0 structures by 0.00 A.
Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A):
2 out of 5 assignments used, quality = 0.98:
HH2 TRP 72 + HB3 LEU 86 OK 92 97 95 100 4.1-5.6 2.5/191=88, 203/1.8=60...(14)
HZ2 TRP 72 + HB3 LEU 86 OK 78 78 100 100 2.7-4.2 191=78, 2.8/1357=63...(13)
QE PHE 47 - HB3 LEU 86 far 0 87 0 - 7.2-9.3
QE PHE 47 - HB3 LEU 386 far 0 87 0 - 7.9-8.8
HH2 TRP 72 - HB3 LEU 386 far 0 97 0 - 8.7-9.6
Violated in 0 structures by 0.00 A.
Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A):
2 out of 4 assignments used, quality = 0.98:
* H LEU 86 + HB2 LEU 86 OK 97 97 100 100 3.2-3.6 4.0=98, 1096/1.8=80...(15)
HD1 TRP 72 + HB2 LEU 86 OK 22 76 30 96 4.2-5.4 225/3055=44, 224/3.2=35...(11)
HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 7.9-9.0
HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 8.7-10.3
Violated in 0 structures by 0.00 A.
Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A):
2 out of 5 assignments used, quality = 0.99:
HZ2 TRP 72 + HB2 LEU 86 OK 93 93 100 100 2.0-2.6 191/1.8=91, 198/1782=73...(18)
HH2 TRP 72 + HB2 LEU 86 OK 85 85 100 100 3.5-4.6 ~191=68, 207/1782=65...(18)
QE PHE 47 - HB2 LEU 86 far 0 97 0 - 6.8-8.5
QE PHE 47 - HB2 LEU 386 far 0 97 0 - 8.1-9.2
HH2 TRP 72 - HB2 LEU 386 far 0 85 0 - 8.9-10.7
Violated in 0 structures by 0.00 A.
Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 4.40 A increased from 3.52 A):
2 out of 3 assignments used, quality = 1.00:
H LEU 86 + HG LEU 86 OK 100 100 100 100 2.0-4.4 3077/2.1=89, 1099/2.1=77...(13)
HD1 TRP 72 + HG LEU 86 OK 34 90 38 99 3.4-6.6 225/2.1=75, 224/2.1=62...(10)
HZ PHE 47 - HG LEU 386 far 0 95 0 - 8.2-10.5
Violated in 0 structures by 0.00 A.
Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 5.02 A increased from 4.46 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 87 + HG LEU 86 OK 100 100 100 100 2.4-4.9 1105/2.1=85, 1108/3.0=83...(8)
H LEU 87 - HG LEU 386 far 0 100 0 - 8.9-11.2
Violated in 0 structures by 0.00 A.
Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A):
1 out of 5 assignments used, quality = 1.00:
* H LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.3-3.8 1098=98, 3.0/827=69...(13)
HD1 TRP 72 - QD2 LEU 86 far 14 90 15 - 3.1-4.5
HZ PHE 47 - QD2 LEU 386 far 0 95 0 - 6.6-8.9
HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 6.9-10.9
H LEU 86 - QD2 LEU 386 far 0 100 0 - 7.8-11.7
Violated in 1 structures by 0.01 A.
Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.32 A increased from 4.06 A):
2 out of 8 assignments used, quality = 0.95:
HZ2 TRP 72 + QD2 LEU 86 OK 93 93 100 100 1.9-4.3 193=85, 194/2.1=68...(15)
H ARG 103 + QD2 LEU 122 OK 32 54 70 85 3.9-5.6 3994/2.1=41, 3.9/3543=30...(7)
! H ILE 100 - QD2 LEU 122 poor 16 63 25 - 4.1-6.8
HH2 TRP 72 - QD2 LEU 86 far 2 85 3 - 2.9-6.1
QE PHE 47 - QD2 LEU 86 far 0 97 0 - 5.4-9.3
QE PHE 47 - QD2 LEU 386 far 0 97 0 - 6.7-8.8
HH2 TRP 72 - QD2 LEU 386 far 0 85 0 - 6.9-10.7
HZ2 TRP 72 - QD2 LEU 386 far 0 93 0 - 8.2-12.2
Violated in 0 structures by 0.00 A.
Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A):
0 out of 5 assignments used, quality = 0.00:
H ARG 124 - QD2 LEU 122 far 2 78 3 - 2.6-6.4
H LEU 73 - QD2 LEU 86 far 0 97 0 - 4.8-6.7
H ARG 78 - QD2 LEU 86 far 0 73 0 - 6.6-8.0
H ARG 108 - QD2 LEU 122 far 0 68 0 - 7.8-9.6
H LEU 73 - QD2 LEU 386 far 0 97 0 - 9.1-11.8
Violated in 19 structures by 1.60 A.
Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.98 A increased from 3.74 A):
2 out of 5 assignments used, quality = 1.00:
* H LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.3-4.0 1099=83, 3077/2.1=79...(15)
HD1 TRP 72 + QD1 LEU 86 OK 90 90 100 100 2.9-4.2 225=88, 2.6/1355=54...(12)
HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 8.4-9.5
HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 8.7-9.7
H LEU 86 - QD1 LEU 386 far 0 100 0 - 8.8-10.3
Violated in 0 structures by 0.00 A.
Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.65 A):
1 out of 4 assignments used, quality = 0.98:
* HZ2 TRP 72 + QD1 LEU 86 OK 98 98 100 100 3.4-4.4 193/2.1=78, 198/3068=74...(17)
H TRP 72 - QD1 LEU 86 far 2 97 3 - 5.0-5.9
QE PHE 47 - QD1 LEU 86 far 0 95 0 - 6.8-8.2
QE PHE 47 - QD1 LEU 386 far 0 95 0 - 8.6-9.5
Violated in 0 structures by 0.00 A.
Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 87 + QD1 LEU 86 OK 100 100 100 100 3.9-4.6 1105/2.1=83...(7)
H LEU 87 - QD1 LEU 386 far 0 100 0 - 7.9-9.0
H ARG 46 - QD1 LEU 86 far 0 63 0 - 9.6-11.0
Violated in 0 structures by 0.00 A.
Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.3-3.0 1108=100, 3084/1.8=84...(9)
H LEU 87 - HB3 LEU 386 far 0 100 0 - 8.1-9.0
Violated in 0 structures by 0.00 A.
Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.6-3.7 1108/1.8=80, 4.6=77...(7)
H LEU 87 - HB2 LEU 386 far 0 100 0 - 8.2-10.3
Violated in 0 structures by 0.00 A.
Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A):
2 out of 6 assignments used, quality = 0.98:
HZ2 TRP 72 + HA LEU 86 OK 95 98 100 97 3.1-3.5 191/3.0=46, 193/827=39...(13)
* H ARG 103 + HA ARG 103 OK 69 69 100 100 2.9-2.9 2.9=100
H ILE 100 - HA ARG 103 far 0 67 0 - 7.1-7.2
QE PHE 47 - HA LEU 386 far 0 95 0 - 8.0-8.5
QE PHE 47 - HA LEU 86 far 0 95 0 - 8.6-10.1
H TRP 72 - HA LEU 86 far 0 97 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100
HD1 TRP 72 - HA LEU 86 far 0 90 0 - 5.9-6.5
HZ PHE 47 - HA LEU 386 far 0 95 0 - 7.7-8.3
Violated in 0 structures by 0.00 A.
Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A):
0 out of 1 assignment used, quality = 0.00:
H GLU 90 - HA LEU 86 far 0 73 0 - 5.8-6.2
Violated in 20 structures by 1.63 A.
Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A):
1 out of 4 assignments used, quality = 0.87:
* H LEU 89 + HA LEU 86 OK 87 97 100 90 3.7-4.2 366/3.6=53, 1131/1886=53...(4)
H GLN 101 - HA ARG 103 far 0 47 0 - 6.8-6.8
H SER 79 - HA LEU 86 far 0 78 0 - 8.7-9.6
H GLY 127 - HA ARG 103 far 0 34 0 - 9.3-17.3
Violated in 0 structures by 0.00 A.
Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A):
2 out of 4 assignments used, quality = 1.00:
HE3 TRP 72 + QD2 LEU 387 OK 98 99 100 99 3.4-4.0 2.5/215=60, 209/2.1=59...(10)
HZ3 TRP 72 + QD2 LEU 387 OK 78 78 100 100 1.9-2.8 2.4/204=75, 215=69...(13)
HZ3 TRP 72 - QD2 LEU 87 far 0 78 0 - 5.5-6.0
HE3 TRP 72 - QD2 LEU 87 far 0 99 0 - 7.2-7.7
Violated in 0 structures by 0.00 A.
Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A):
2 out of 5 assignments used, quality = 1.00:
HH2 TRP 72 + QD2 LEU 387 OK 100 100 100 100 1.8-2.8 204=100, 2.4/215=47...(10)
QE PHE 47 + QD2 LEU 387 OK 50 65 93 82 2.3-4.1 ~292=29, ~8274=25...(11)
HH2 TRP 72 - QD2 LEU 87 far 0 100 0 - 4.6-5.0
QE PHE 47 - QD2 LEU 87 far 0 65 0 - 5.5-6.6
H GLU 67 - QD2 LEU 387 far 0 99 0 - 8.4-8.8
Violated in 0 structures by 0.00 A.
Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.82 A increased from 3.60 A):
2 out of 2 assignments used, quality = 1.00:
* H LEU 87 + QD2 LEU 87 OK 96 97 100 100 3.4-4.2 1104/2.1=75, 1110/3.2=57...(12)
H LEU 87 + QD2 LEU 387 OK 94 97 100 97 3.4-3.8 2.9/847=66, 1106=47...(14)
Violated in 0 structures by 0.00 A.
Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A):
1 out of 2 assignments used, quality = 0.37:
H GLU 90 + QD2 LEU 387 OK 37 100 43 88 5.3-6.4 407/847=72, 402/192=30...(4)
H GLU 90 - QD2 LEU 87 far 0 100 0 - 6.0-6.6
Violated in 20 structures by 0.85 A.
Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.65 A increased from 4.38 A):
2 out of 2 assignments used, quality = 0.99:
* H VAL 88 + QD2 LEU 87 OK 97 97 100 100 4.0-4.5 1118/2.1=89, 1123/2.1=87...(9)
H VAL 88 + QD2 LEU 387 OK 71 97 75 97 5.0-5.4 3.5/847=78, 367/3092=41...(7)
Violated in 0 structures by 0.00 A.
Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A):
2 out of 7 assignments used, quality = 1.00:
HH2 TRP 72 + QD1 LEU 387 OK 97 97 100 100 3.5-4.7 204/2.1=92, 2.4/216=57...(12)
QE PHE 47 + QD1 LEU 387 OK 84 85 100 99 2.2-3.8 2.2/8274=69, ~296=43...(17)
HH2 TRP 72 - QD1 LEU 87 far 2 97 3 - 4.9-5.3
HZ2 TRP 72 - QD1 LEU 87 far 0 76 0 - 5.3-5.7
HZ2 TRP 72 - QD1 LEU 387 far 0 76 0 - 5.4-6.2
H GLU 67 - QD1 LEU 387 far 0 100 0 - 6.5-6.8
QE PHE 47 - QD1 LEU 87 far 0 85 0 - 6.7-8.0
Violated in 0 structures by 0.00 A.
Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-3.1 1104=99, 1110/3.2=59...(12)
H LEU 87 - QD1 LEU 387 far 0 100 0 - 5.7-6.2
H ARG 46 - QD1 LEU 387 far 0 60 0 - 9.0-10.0
Violated in 0 structures by 0.00 A.
Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 5.50 A increased from 4.69 A):
1 out of 3 assignments used, quality = 0.89:
* H LEU 84 + QD1 LEU 87 OK 89 89 100 100 4.2-5.4 2.9/3123=98, 3.4/3117=93...(11)
H LEU 84 - QD1 LEU 387 far 0 89 0 - 7.8-8.9
H CYS 49 - QD1 LEU 387 far 0 100 0 - 8.1-9.6
Violated in 1 structures by 0.00 A.
Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A):
1 out of 2 assignments used, quality = 0.97:
* H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.9-2.2 1123=97, 1118/2.1=87...(18)
H VAL 88 - QD1 LEU 387 far 0 97 0 - 7.2-7.7
Violated in 0 structures by 0.00 A.
Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.88 A increased from 4.34 A):
2 out of 6 assignments used, quality = 0.96:
HZ PHE 47 + HG LEU 387 OK 92 92 100 100 2.4-4.7 296=91, 292/2.1=84...(11)
H LEU 86 + HG LEU 87 OK 47 100 48 100 3.5-6.4 359/3100=72, 362/1118=61...(11)
HZ PHE 47 - HG LEU 87 far 0 92 0 - 8.0-9.1
H LEU 86 - HG LEU 387 far 0 100 0 - 8.4-9.1
HD1 TRP 72 - HG LEU 387 far 0 87 0 - 9.5-10.2
HD1 TRP 72 - HG LEU 87 far 0 87 0 - 9.6-11.2
Violated in 0 structures by 0.00 A.
Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 4.29 A increased from 3.81 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 87 + HG LEU 87 OK 100 100 100 100 1.8-4.2 1104/2.1=89, 1110/3.0=74...(13)
H LEU 87 - HG LEU 387 far 0 100 0 - 6.1-6.7
Violated in 0 structures by 0.00 A.
Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.01 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A):
1 out of 2 assignments used, quality = 0.97:
* H VAL 88 + HG LEU 87 OK 97 97 100 100 2.5-3.6 1118=93, 1123/2.1=92...(13)
H VAL 88 - HG LEU 387 far 0 97 0 - 7.6-8.3
Violated in 0 structures by 0.00 A.
Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 5.50 A increased from 4.98 A):
2 out of 5 assignments used, quality = 0.96:
HZ PHE 47 + HB3 LEU 387 OK 92 92 100 100 3.8-5.9 292/3.2=82, 296/3.0=75...(8)
H LEU 86 + HB3 LEU 87 OK 50 100 50 100 4.2-6.3 359/4.1=87, 377/3.0=70...(6)
HZ PHE 47 - HB3 LEU 87 far 2 92 3 - 6.0-8.0
H LEU 86 - HB3 LEU 387 far 0 100 0 - 7.2-8.6
HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 8.7-10.2
Violated in 0 structures by 0.00 A.
Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A):
1 out of 2 assignments used, quality = 1.00:
* H VAL 88 + HB3 LEU 87 OK 100 100 100 100 3.4-4.3 4.7=89, 3107/1.8=81...(7)
H VAL 88 - HB3 LEU 387 far 0 100 0 - 5.9-7.4
Violated in 0 structures by 0.00 A.
Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 5.50 A increased from 4.79 A):
2 out of 5 assignments used, quality = 0.99:
H LEU 86 + HB2 LEU 87 OK 96 96 100 100 4.5-5.9 363/1110=92, 377/3.0=68...(11)
HZ PHE 47 + HB2 LEU 387 OK 74 78 95 99 5.1-6.3 292/3.2=70, 296/3.0=64...(8)
HZ PHE 47 - HB2 LEU 87 far 0 78 0 - 6.1-8.2
H LEU 86 - HB2 LEU 387 far 0 96 0 - 7.4-7.8
HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 8.6-9.4
Violated in 0 structures by 0.00 A.
Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.08 A):
1 out of 2 assignments used, quality = 0.96:
* H LEU 87 + HB2 LEU 87 OK 96 97 100 100 2.1-3.4 4.1=100
H LEU 87 - HB2 LEU 387 far 0 97 0 - 4.9-5.6
Violated in 0 structures by 0.00 A.
Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A):
1 out of 2 assignments used, quality = 1.00:
* H VAL 88 + HB2 LEU 87 OK 100 100 100 100 3.6-4.3 1119/1.8=84, 4.7=81...(10)
H VAL 88 - HB2 LEU 387 far 0 100 0 - 6.1-6.9
Violated in 1 structures by 0.00 A.
Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A):
1 out of 2 assignments used, quality = 0.97:
* H LEU 87 + HB3 LEU 87 OK 97 97 100 100 2.1-3.6 4.1=100
H LEU 87 - HB3 LEU 387 far 0 97 0 - 4.9-6.2
Violated in 0 structures by 0.00 A.
Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A):
1 out of 11 assignments used, quality = 1.00:
* QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.0 2.1=100
QD1 LEU 84 - QD2 LEU 87 far 2 100 3 - 3.2-4.4
QD1 LEU 87 - QD2 LEU 387 far 0 100 0 - 3.7-4.2
QD1 LEU 84 - QD2 LEU 387 far 0 100 0 - 4.6-5.7
QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 6.4-8.3
QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 7.4-8.3
QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 7.8-10.5
QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 8.0-10.0
QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 8.0-8.5
Violated in 0 structures by 0.00 A.
Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A):
2 out of 11 assignments used, quality = 1.00:
HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100
HG LEU 87 + QD2 LEU 387 OK 28 100 33 86 3.4-4.2 347/847=33, 3127=26...(16)
HG LEU 84 - QD2 LEU 87 far 0 92 0 - 4.5-6.5
HG LEU 86 - QD2 LEU 387 far 0 100 0 - 4.7-6.1
HG LEU 86 - QD2 LEU 87 far 0 100 0 - 5.5-7.6
QB ARG 48 - QD2 LEU 387 far 0 81 0 - 6.1-7.9
HG LEU 84 - QD2 LEU 387 far 0 92 0 - 7.0-8.0
QB ARG 48 - QD2 LEU 87 far 0 81 0 - 8.6-9.6
HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 8.7-9.8
HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 8.8-9.3
HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 9.2-9.8
Violated in 0 structures by 0.00 A.
Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A):
2 out of 4 assignments used, quality = 1.00:
* HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.4 3.2=100
HB2 LEU 87 + QD2 LEU 387 OK 97 100 100 97 1.7-2.1 3.0/847=57, 354=34...(22)
HB VAL 88 - QD2 LEU 87 far 0 100 0 - 5.5-6.1
HB VAL 88 - QD2 LEU 387 far 0 100 0 - 6.9-7.7
Violated in 0 structures by 0.00 A.
Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A):
1 out of 19 assignments used, quality = 0.31:
QB LEU 84 + QD2 LEU 87 OK 31 100 33 96 3.3-4.5 3117/2.1=52, 2.5/3124=31...(15)
HB2 LEU 86 - QD2 LEU 387 far 5 98 5 - 3.6-5.1
HB2 LEU 86 - QD2 LEU 87 far 0 98 0 - 5.0-6.9
QB LEU 84 - QD2 LEU 387 far 0 100 0 - 5.5-6.5
QB ARG 48 - QD2 LEU 387 far 0 65 0 - 6.1-7.9
QE MET 83 - QD2 LEU 387 far 0 87 0 - 6.8-8.0
HG LEU 89 - QD2 LEU 387 far 0 73 0 - 7.1-8.8
QE MET 83 - QD2 LEU 87 far 0 87 0 - 7.2-8.6
HG2 ARG 70 - QD2 LEU 387 far 0 97 0 - 7.2-8.0
HG2 ARG 78 - QD2 LEU 387 far 0 95 0 - 8.2-9.8
QD LYS 80 - QD2 LEU 87 far 0 93 0 - 8.4-10.6
HG LEU 89 - QD2 LEU 87 far 0 73 0 - 8.5-9.5
QB ARG 48 - QD2 LEU 87 far 0 65 0 - 8.6-9.6
QD LYS 80 - QD2 LEU 387 far 0 93 0 - 9.0-11.2
HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 9.5-10.7
HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 9.8-11.8
HB2 LEU 45 - QD2 LEU 387 far 0 100 0 - 9.9-11.2
Violated in 20 structures by 0.81 A.
Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A):
1 out of 5 assignments used, quality = 1.00:
* QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.0 2.1=100
QD2 LEU 87 - QD1 LEU 387 far 0 100 0 - 3.7-4.2
HG LEU 65 - QD1 LEU 387 far 0 63 0 - 4.7-7.7
Violated in 0 structures by 0.00 A.
Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.51 A increased from 3.12 A):
1 out of 17 assignments used, quality = 1.00:
QB LEU 84 + QD1 LEU 87 OK 100 100 100 100 2.2-3.4 3114/2.1=77, 2.5/3123=63...(18)
HB2 LEU 86 - QD1 LEU 87 far 0 98 0 - 4.8-5.9
HB2 LEU 86 - QD1 LEU 387 far 0 98 0 - 5.6-7.1
QB ARG 48 - QD1 LEU 387 far 0 65 0 - 6.3-8.1
HG2 ARG 70 - QD1 LEU 387 far 0 97 0 - 6.4-7.4
HG LEU 89 - QD1 LEU 87 far 0 73 0 - 7.1-8.1
QB LEU 84 - QD1 LEU 387 far 0 100 0 - 7.2-8.2
QE MET 83 - QD1 LEU 87 far 0 87 0 - 7.2-8.5
QE MET 83 - QD1 LEU 387 far 0 87 0 - 7.7-9.0
QB ARG 48 - QD1 LEU 87 far 0 65 0 - 8.7-10.2
HG LEU 89 - QD1 LEU 387 far 0 73 0 - 8.7-10.5
QD LYS 80 - QD1 LEU 87 far 0 93 0 - 8.8-10.2
HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 9.1-9.6
HG2 ARG 78 - QD1 LEU 387 far 0 95 0 - 9.2-11.4
HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 9.6-11.5
Violated in 0 structures by 0.00 A.
Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.10 A):
1 out of 10 assignments used, quality = 1.00:
* HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100
HG LEU 84 - QD1 LEU 87 far 2 92 3 - 3.5-5.8
HG LEU 86 - QD1 LEU 87 far 0 100 0 - 4.4-7.1
HG LEU 87 - QD1 LEU 387 far 0 100 0 - 5.6-6.1
QB ARG 48 - QD1 LEU 387 far 0 81 0 - 6.3-8.1
HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 6.6-7.1
HG LEU 86 - QD1 LEU 387 far 0 100 0 - 7.0-8.4
HG LEU 84 - QD1 LEU 387 far 0 92 0 - 8.5-10.0
QB ARG 48 - QD1 LEU 87 far 0 81 0 - 8.7-10.2
HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 9.6-10.5
Violated in 0 structures by 0.00 A.
Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A):
2 out of 4 assignments used, quality = 1.00:
* HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.1-3.2 3.2=100
HB VAL 88 + QD1 LEU 87 OK 70 97 100 72 3.1-3.6 1117/1123=45...(6)
HB2 LEU 87 - QD1 LEU 387 poor 20 99 20 - 4.0-4.6
HB VAL 88 - QD1 LEU 387 far 0 97 0 - 9.0-9.8
Violated in 0 structures by 0.00 A.
Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A):
1 out of 6 assignments used, quality = 0.99:
* HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 1.8-3.2 2.5/3117=57, 318=50...(12)
HA LEU 84 - QD1 LEU 387 far 0 100 0 - 6.3-7.3
HA LEU 62 - QD1 LEU 387 far 0 81 0 - 7.2-7.7
HA LEU 45 - QD1 LEU 387 far 0 100 0 - 9.0-10.3
HA3 GLY 94 - QD1 LEU 87 far 0 63 0 - 9.0-10.3
HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.5-10.4
Violated in 0 structures by 0.00 A.
Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A):
2 out of 5 assignments used, quality = 1.00:
* HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 2.2-3.8 3123/2.1=86, 2.5/3114=85...(15)
HA LEU 84 + QD2 LEU 387 OK 20 100 30 68 4.3-5.1 3017/3091=22...(7)
HA LEU 45 - QD2 LEU 387 far 0 100 0 - 8.7-10.0
HA LEU 62 - QD2 LEU 387 far 0 81 0 - 9.6-10.0
HA3 GLY 94 - QD2 LEU 87 far 0 63 0 - 9.8-11.0
Violated in 0 structures by 0.00 A.
Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.52 A):
1 out of 6 assignments used, quality = 0.99:
QD1 LEU 73 + HG LEU 387 OK 99 99 100 100 2.8-4.1 8278=99, 8277/2.1=99...(21)
QD1 LEU 73 - HG LEU 87 far 12 99 13 - 4.2-6.7
QD2 LEU 62 - HG LEU 387 far 0 96 0 - 7.5-8.5
HB3 ARG 44 - HG LEU 387 far 0 81 0 - 8.7-11.7
Violated in 0 structures by 0.00 A.
Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A):
1 out of 9 assignments used, quality = 1.00:
* QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100
QD1 LEU 84 - HG LEU 87 far 0 100 0 - 3.9-6.2
QD1 LEU 87 - HG LEU 387 far 0 100 0 - 5.6-6.1
QD1 LEU 65 - HG LEU 387 far 0 96 0 - 5.8-9.1
QD1 LEU 84 - HG LEU 387 far 0 100 0 - 6.3-8.2
QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.6-8.6
QD2 LEU 89 - HG LEU 387 far 0 100 0 - 9.6-11.8
Violated in 0 structures by 0.00 A.
Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A):
2 out of 5 assignments used, quality = 1.00:
* QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100
QD2 LEU 87 + HG LEU 387 OK 96 100 100 96 3.4-4.2 847/347=52, 8224=40...(16)
HG LEU 65 - HG LEU 387 far 0 63 0 - 6.4-10.5
Violated in 0 structures by 0.00 A.
Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.82 A increased from 4.53 A):
1 out of 4 assignments used, quality = 1.00:
* HA LEU 84 + HG LEU 87 OK 100 100 100 100 2.1-4.8 3123/2.1=97, 3124/2.1=73...(17)
HA LEU 84 - HG LEU 387 far 0 100 0 - 6.6-8.0
HA LYS 80 - HG LEU 87 far 0 73 0 - 8.9-12.2
HA LEU 62 - HG LEU 387 far 0 92 0 - 9.5-10.5
Violated in 2 structures by 0.00 A.
Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.49 A):
0 out of 6 assignments used, quality = 0.00:
HG LEU 89 - HB2 LEU 87 far 0 97 0 - 8.1-9.1
HG LEU 89 - HB2 LEU 387 far 0 97 0 - 9.7-11.7
HB2 ARG 78 - HB2 LEU 87 far 0 87 0 - 9.8-11.4
HG2 ARG 70 - HB2 LEU 387 far 0 73 0 - 9.9-11.3
Violated in 20 structures by 2.52 A.
Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A):
2 out of 6 assignments used, quality = 1.00:
QD1 LEU 73 + HB2 LEU 387 OK 100 100 100 100 3.3-4.5 8277/3.2=93, 8278/3.0=89...(18)
QD1 LEU 73 + HB2 LEU 87 OK 71 100 100 71 3.6-4.5 8280/3113=40...(5)
HB3 ARG 44 - HB2 LEU 87 far 0 92 0 - 8.5-9.9
QD2 LEU 62 - HB2 LEU 387 far 0 99 0 - 8.9-9.6
Violated in 0 structures by 0.00 A.
Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.96 A increased from 4.41 A):
1 out of 5 assignments used, quality = 0.97:
HA LEU 84 + HB2 LEU 87 OK 97 97 100 100 3.2-4.8 3123/3.2=78, 3128/3.0=67...(13)
HA LEU 84 - HB2 LEU 387 far 12 97 13 - 5.5-5.9
HA ARG 66 - HB2 LEU 387 far 0 65 0 - 7.6-8.6
HA LYS 80 - HB2 LEU 87 far 0 89 0 - 9.4-11.7
HA ARG 66 - HB2 LEU 87 far 0 65 0 - 9.6-10.4
Violated in 0 structures by 0.00 A.
Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.81 A increased from 4.52 A):
2 out of 2 assignments used, quality = 1.00:
QD2 LEU 73 + HG LEU 387 OK 100 100 100 100 3.9-4.7 8184=99, 2.1/8278=98...(16)
QD2 LEU 73 + HG LEU 87 OK 40 100 48 85 3.9-5.8 1102/3100=56...(6)
Violated in 0 structures by 0.00 A.
Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A):
1 out of 5 assignments used, quality = 1.00:
* QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100
QD2 LEU 86 - HB VAL 88 far 0 83 0 - 5.3-7.6
QD1 LEU 93 - HB VAL 88 far 0 71 0 - 8.0-8.9
QD2 LEU 86 - HB VAL 388 far 0 83 0 - 8.9-12.7
Violated in 0 structures by 0.00 A.
Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.87 A):
1 out of 5 assignments used, quality = 1.00:
* QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100
QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.5-7.9
Violated in 0 structures by 0.00 A.
Peak 3137 from c13no.peaks (0.91, 1.11, 24.39 ppm; 2.53 A):
1 out of 6 assignments used, quality = 1.00:
* QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100
QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 4.7-6.2
QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 6.6-9.8
QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 7.7-8.2
Violated in 0 structures by 0.00 A.
Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A):
0 out of 7 assignments used, quality = 0.00:
! QB LEU 84 - HA VAL 88 far 0 81 0 - 5.3-5.9
HG LEU 89 - HA VAL 88 far 0 100 0 - 6.9-7.8
HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.4-8.0
HB2 LEU 62 - HA VAL 388 far 0 87 0 - 8.7-9.2
HB2 LEU 86 - HA VAL 388 far 0 57 0 - 9.5-11.3
HG2 ARG 70 - HA VAL 388 far 0 97 0 - 10.0-10.7
Violated in 20 structures by 0.85 A.
Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.96 A increased from 4.67 A):
1 out of 3 assignments used, quality = 0.63:
* HB3 PRO 112 + HA VAL 88 OK 63 63 100 100 4.3-4.9 ~3794=57, ~3777=52...(16)
QB ARG 66 - HA VAL 388 far 15 85 18 - 5.0-5.9
QB ALA 61 - HA VAL 388 far 0 95 0 - 7.7-8.3
Violated in 0 structures by 0.00 A.
Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A):
1 out of 3 assignments used, quality = 0.96:
QD2 LEU 65 + HA VAL 388 OK 96 97 100 99 3.0-4.1 291/88=66, 319/95=66...(7)
HG2 ARG 44 - HA VAL 388 far 0 89 0 - 9.0-9.9
Violated in 0 structures by 0.00 A.
Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.45 A increased from 5.13 A):
2 out of 4 assignments used, quality = 0.99:
QD2 LEU 62 + HA VAL 388 OK 97 97 100 100 4.7-5.5 2262/3.2=94, ~8300=68...(9)
QD1 LEU 73 + HA VAL 388 OK 66 90 90 81 5.2-6.3 1124/3.0=68, 3148/676=31
QD1 LEU 73 - HA VAL 88 far 0 90 0 - 7.8-9.0
Violated in 0 structures by 0.00 A.
Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A):
1 out of 3 assignments used, quality = 1.00:
* HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100
HB2 LEU 87 - QG2 VAL 88 far 0 100 0 - 4.7-5.6
HB2 LEU 87 - QG2 VAL 388 far 0 100 0 - 6.4-7.3
Violated in 0 structures by 0.00 A.
Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A):
1 out of 4 assignments used, quality = 0.99:
* HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100
HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 6.5-7.0
HB2 LEU 87 - QG1 VAL 388 far 0 100 0 - 8.0-9.0
HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 9.3-10.2
Violated in 0 structures by 0.00 A.
Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 4.19 A increased from 3.53 A):
1 out of 8 assignments used, quality = 0.99:
QG ARG 66 + QG2 VAL 388 OK 99 99 100 100 3.7-4.3 2411=97, 2.1/3145=92...(14)
QG ARG 48 - QG2 VAL 388 far 0 85 0 - 6.5-8.2
QB ALA 95 - QG2 VAL 88 far 0 95 0 - 6.9-8.1
QB ALA 43 - QG2 VAL 388 far 0 97 0 - 7.1-8.0
QG ARG 74 - QG2 VAL 388 far 0 95 0 - 8.5-9.0
QG ARG 48 - QG2 VAL 88 far 0 85 0 - 9.1-10.2
Violated in 2 structures by 0.00 A.
Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A):
1 out of 6 assignments used, quality = 0.94:
QB ARG 66 + QG2 VAL 388 OK 94 95 100 100 2.0-2.9 3147/2.1=61, 2.5/8234=60...(16)
HG3 PRO 112 - QG2 VAL 88 far 0 68 0 - 4.4-5.1
HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 4.6-6.1
HG LEU 84 - QG2 VAL 88 far 0 60 0 - 4.8-5.5
HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 8.6-10.0
HG LEU 96 - QG2 VAL 88 far 0 68 0 - 9.9-12.1
Violated in 0 structures by 0.00 A.
Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A):
2 out of 9 assignments used, quality = 0.77:
HB2 LEU 65 + QG1 VAL 388 OK 71 78 100 90 2.2-3.2 1.8/2364=46, 3.2/8282=40...(9)
QB GLU 76 + QG1 VAL 77 OK 20 77 28 96 3.4-5.7 2.5/2779=59, 4.0/2763=31...(11)
HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.7-8.4
QB ARG 70 - QG1 VAL 388 far 0 97 0 - 6.1-7.0
QG PRO 75 - QG1 VAL 77 far 0 86 0 - 6.4-7.5
HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 7.7-9.8
QB ARG 70 - QG1 VAL 77 far 0 97 0 - 8.5-9.7
HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 8.9-9.2
QG PRO 75 - QG1 VAL 388 far 0 87 0 - 9.0-9.7
Violated in 1 structures by 0.00 A.
Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A):
1 out of 5 assignments used, quality = 0.99:
QB ARG 66 + QG1 VAL 388 OK 99 100 100 100 2.5-3.3 3145/2.1=62, 2426=57...(19)
HG2 GLN 91 - QG1 VAL 88 far 0 87 0 - 4.7-5.4
HB2 LYS 80 - QG1 VAL 377 far 0 88 0 - 7.3-9.1
HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.7-9.7
HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 7.8-8.1
Violated in 3 structures by 0.01 A.
Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 4.24 A increased from 3.77 A):
2 out of 7 assignments used, quality = 1.00:
QD2 LEU 62 + QG2 VAL 388 OK 100 100 100 100 3.9-4.4 8196/2.1=94, ~8300=58...(12)
QD1 LEU 73 + QG2 VAL 388 OK 59 99 93 65 3.6-5.0 1124/1121=44...(4)
QD1 LEU 73 - QG2 VAL 88 far 0 99 0 - 6.7-7.8
HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 8.9-10.2
HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 9.8-11.5
Violated in 0 structures by 0.00 A.
Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.99 A increased from 3.54 A):
1 out of 1 assignment used, quality = 1.00:
HG2 PRO 112 + QG2 VAL 88 OK 100 100 100 100 2.9-3.9 3789/2.1=64, ~3777=53...(11)
Violated in 0 structures by 0.00 A.
Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 5.03 A increased from 4.03 A):
3 out of 3 assignments used, quality = 1.00:
HD2 ARG 66 + QG2 VAL 388 OK 96 96 100 100 4.2-5.3 3.3/3145=91, 2.5/3144=87...(10)
HA CYS 69 + QG2 VAL 388 OK 92 92 100 100 4.3-5.3 3.0/8235=86, 3.0/2561=81...(9)
HB2 PHE 92 + QG2 VAL 88 OK 58 100 83 70 5.3-5.8 473/4.2=54, ~150=34
Violated in 0 structures by 0.00 A.
Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A):
1 out of 5 assignments used, quality = 0.92:
* HA GLU 85 + QG2 VAL 88 OK 92 100 100 92 1.7-2.9 3032/2.1=66...(5)
HA ALA 63 - QG2 VAL 388 far 0 63 0 - 5.9-6.6
HA LEU 68 - QG2 VAL 388 far 0 99 0 - 6.2-7.3
HA ALA 43 - QG2 VAL 388 far 0 68 0 - 9.3-10.5
HA TYR 52 - QG2 VAL 388 far 0 63 0 - 9.7-11.2
Violated in 0 structures by 0.00 A.
Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A):
0 out of 4 assignments used, quality = 0.00:
H GLY 128 - HB2 PRO 126 poor 18 89 20 - 2.3-7.1
H ARG 70 - HB VAL 388 far 0 96 0 - 5.8-7.6
H ALA 115 - HB VAL 88 far 0 100 0 - 8.6-10.7
H GLY 121 - HB2 PRO 126 far 0 80 0 - 9.3-16.6
Violated in 17 structures by 1.00 A.
Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A):
1 out of 2 assignments used, quality = 0.96:
HZ PHE 47 + HA VAL 388 OK 96 96 100 100 1.5-1.7 88=91, 2.2/95=67...(12)
H LEU 86 - HA VAL 88 far 0 100 0 - 6.2-6.4
Violated in 0 structures by 0.00 A.
Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A):
1 out of 8 assignments used, quality = 1.00:
QE PHE 47 + HA VAL 388 OK 100 100 100 100 2.3-2.9 95=96, 2.2/88=85...(15)
HH2 TRP 72 - HA VAL 88 far 0 63 0 - 6.6-7.1
HH2 TRP 72 - HA VAL 388 far 0 63 0 - 6.8-7.5
HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 7.0-7.3
H GLU 67 - HA VAL 388 far 0 87 0 - 7.3-7.6
HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 9.1-9.8
QE PHE 47 - HA VAL 88 far 0 100 0 - 9.1-10.3
H TRP 72 - HA VAL 388 far 0 73 0 - 9.2-9.8
Violated in 0 structures by 0.00 A.
Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A):
1 out of 1 assignment used, quality = 0.98:
* H GLN 91 + HA VAL 88 OK 98 99 100 98 3.1-3.5 1159/3.2=74, 85/88=65...(5)
Violated in 0 structures by 0.00 A.
Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A):
1 out of 2 assignments used, quality = 0.96:
* H LEU 89 + HA VAL 88 OK 96 96 100 100 3.5-3.5 3.6=100
H LEU 68 - HA VAL 388 far 0 99 0 - 7.2-7.7
Violated in 0 structures by 0.00 A.
Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.08 A):
1 out of 1 assignment used, quality = 0.92:
* H VAL 88 + HA VAL 88 OK 92 92 100 100 2.7-2.8 2.9=100
Violated in 0 structures by 0.00 A.
Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A):
1 out of 1 assignment used, quality = 0.90:
* H PHE 92 + HA VAL 88 OK 90 92 100 98 3.7-4.3 1169/3.2=70, 413/3155=63...(5)
Violated in 0 structures by 0.00 A.
Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.38 A):
1 out of 3 assignments used, quality = 0.80:
* H LEU 89 + HB VAL 88 OK 80 81 100 100 2.8-4.3 4.4=100
H LEU 68 - HB VAL 388 far 0 90 0 - 5.6-8.6
H ALA 116 - HB VAL 88 far 0 76 0 - 9.2-10.7
Violated in 0 structures by 0.00 A.
Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.88 A):
1 out of 1 assignment used, quality = 0.92:
* H VAL 88 + HB VAL 88 OK 92 92 100 100 2.2-3.3 4.0=93, 3161/2.1=82...(10)
Violated in 0 structures by 0.00 A.
Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A):
1 out of 2 assignments used, quality = 0.92:
* H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.7-2.8 1121=92, 1117/2.1=64...(13)
H VAL 88 - QG2 VAL 388 far 0 92 0 - 9.8-10.6
Violated in 0 structures by 0.00 A.
Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A):
1 out of 1 assignment used, quality = 0.97:
H ARG 66 + QG2 VAL 388 OK 97 97 100 100 2.6-3.8 944=97, 3.0/8234=80...(14)
Violated in 0 structures by 0.00 A.
Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A):
2 out of 3 assignments used, quality = 0.69:
* H LEU 89 + QG2 VAL 88 OK 60 60 100 100 2.9-4.2 4.2=100
H LEU 68 + QG2 VAL 388 OK 22 73 45 68 4.5-5.6 4.4/8235=48...(3)
H SER 79 - QG2 VAL 88 far 0 100 0 - 9.2-10.6
Violated in 0 structures by 0.00 A.
Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A):
1 out of 4 assignments used, quality = 0.80:
* H LEU 89 + QG1 VAL 88 OK 80 81 100 99 2.4-3.3 4.2=82, 1130/2.1=68...(11)
H SER 79 - QG1 VAL 77 far 0 95 0 - 5.6-7.4
H LEU 68 - QG1 VAL 388 far 0 90 0 - 5.7-6.4
H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.8-7.1
Violated in 0 structures by 0.00 A.
Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.95 A increased from 3.72 A):
1 out of 1 assignment used, quality = 0.76:
* H VAL 88 + QG1 VAL 88 OK 76 76 100 100 3.1-3.7 4.1=90, 3161/2.1=82...(11)
Violated in 0 structures by 0.00 A.
Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A):
1 out of 4 assignments used, quality = 0.92:
* HB2 PHE 92 + HA LEU 89 OK 92 100 100 92 2.5-3.0 3185/856=54, 2.7/3192=45...(6)
HD2 ARG 66 - HA GLN 382 far 0 67 0 - 7.7-9.4
HE2 LYS 80 - HA GLN 82 far 0 52 0 - 7.7-8.4
HD2 ARG 66 - HA LEU 389 far 0 89 0 - 8.7-11.0
Violated in 0 structures by 0.00 A.
Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A):
2 out of 10 assignments used, quality = 1.00:
* QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-2.6 3.2=100
QD1 LEU 84 +?HB3 LEU 373 OK 22 51 100 43 2.2-2.9 3067/1781=43
QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 5.7-7.6
QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 6.2-6.5
QD2 LEU 45 - HB3 LEU 89 far 0 96 0 - 8.0-12.6
QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 9.0-9.9
QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A):
1 out of 13 assignments used, quality = 0.96:
* HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.3-3.0 3.0=100
QB LEU 84 -?HB3 LEU 373 poor 14 45 30 - 4.1-5.1
HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 5.3-7.0
HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 5.3-6.4
QB LEU 84 - HB3 LEU 89 far 0 96 0 - 8.3-8.9
HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 8.6-9.3
Violated in 0 structures by 0.00 A.
Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A):
1 out of 8 assignments used, quality = 1.00:
* HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100
HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 6.6-7.2
HG3 GLU 85 - HB3 LEU 89 far 0 96 0 - 6.9-7.5
HG2 PRO 40 - HB3 LEU 89 far 0 100 0 - 8.9-10.2
QB GLN 107 - HB3 LEU 89 far 0 63 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A):
1 out of 5 assignments used, quality = 1.00:
* HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 5.7-6.7
HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 7.5-10.7
HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 8.7-9.4
Violated in 0 structures by 0.00 A.
Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A):
1 out of 4 assignments used, quality = 1.00:
* HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100
HB3 LEU 86 - HG LEU 89 far 0 100 0 - 7.4-9.0
HB3 LEU 65 - HG LEU 389 far 0 96 0 - 9.0-11.8
HB3 LEU 62 - HG LEU 389 far 0 76 0 - 9.1-10.3
Violated in 0 structures by 0.00 A.
Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A):
1 out of 5 assignments used, quality = 1.00:
* QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100
QD1 LEU 65 - HG LEU 389 far 0 96 0 - 6.5-8.6
QD2 LEU 45 - HG LEU 89 far 0 96 0 - 6.6-11.1
QD1 LEU 87 - HG LEU 89 far 0 100 0 - 7.1-8.1
QD1 LEU 87 - HG LEU 389 far 0 100 0 - 8.7-10.5
Violated in 0 structures by 0.00 A.
Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.36 A):
1 out of 5 assignments used, quality = 0.96:
* HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.4-2.7 3.0=100
HG3 GLU 114 - HG LEU 89 far 0 99 0 - 5.8-8.4
QB GLN 107 - HG LEU 89 far 0 81 0 - 8.3-9.7
HG2 PRO 40 - HG LEU 89 far 0 97 0 - 8.4-11.3
HG3 GLU 85 - HG LEU 89 far 0 85 0 - 8.8-10.4
Violated in 0 structures by 0.00 A.
Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A):
1 out of 9 assignments used, quality = 0.89:
QD2 LEU 62 + HA LEU 389 OK 89 100 100 89 3.2-3.9 8214=69, 1133/3.0=51
QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.6-8.8
QD1 LEU 73 - HA GLN 382 far 0 77 0 - 6.9-7.6
QD1 LEU 73 - HA LEU 389 far 0 97 0 - 8.8-9.7
QD2 LEU 62 - HA GLN 382 far 0 81 0 - 9.1-10.0
QD1 LEU 73 - HA LEU 89 far 0 97 0 - 9.7-10.5
HB3 ARG 44 - HA LEU 89 far 0 100 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.2-3.1 3.2=100
HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 6.2-7.3
HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 7.7-10.7
HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 8.5-9.2
HB3 LEU 89 - QD1 LEU 45 far 0 60 0 - 9.9-12.0
Violated in 0 structures by 0.00 A.
Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A):
2 out of 17 assignments used, quality = 1.00:
HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100
* HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 99 2.0-2.4 3.1=93, 3.7/688=26...(14)
HG3 PRO 109 - QD1 LEU 89 poor 5 96 23 24 2.4-4.7 3183/2.1=11...(3)
HB3 ARG 108 - QD1 LEU 45 far 0 33 0 - 4.6-8.5
HB2 ARG 108 - QD1 LEU 45 far 0 33 0 - 4.8-8.2
HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 5.0-6.4
HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.5-8.3
HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.5-8.6
HB2 LEU 45 - QD1 LEU 89 far 0 85 0 - 7.2-8.7
HG3 PRO 109 - QD1 LEU 45 far 0 54 0 - 7.9-11.3
QB LEU 84 - QD1 LEU 89 far 0 85 0 - 8.7-9.2
HG LEU 89 - QD1 LEU 45 far 0 60 0 - 8.8-10.8
HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 9.2-10.1
HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 9.8-11.9
HG3 ARG 103 - QD1 LEU 89 far 0 99 0 - 10.0-13.4
QB LEU 84 - QD1 LEU 389 far 0 85 0 - 10.0-11.0
Violated in 0 structures by 0.00 A.
Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A):
1 out of 13 assignments used, quality = 0.96:
* HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-2.4 3.2=100
HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 5.0-6.8
HG2 PRO 40 - QD1 LEU 89 far 0 97 0 - 6.3-9.2
QB GLN 107 - QD1 LEU 89 far 0 81 0 - 7.0-7.9
HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 7.2-9.2
HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 7.3-8.7
HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 7.9-9.3
QB GLN 107 - QD1 LEU 45 far 0 42 0 - 8.5-11.0
HG3 GLU 67 - QD1 LEU 45 far 0 38 0 - 8.6-13.8
HG3 GLU 114 - QD1 LEU 45 far 0 58 0 - 9.4-11.8
HB VAL 119 - QD1 LEU 89 far 0 99 0 - 9.4-10.6
HB2 LEU 89 - QD1 LEU 45 far 0 54 0 - 9.4-11.4
HB2 GLN 64 - QD1 LEU 45 far 0 60 0 - 9.8-13.3
Violated in 0 structures by 0.00 A.
Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A):
1 out of 3 assignments used, quality = 1.00:
* QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100
QD2 LEU 93 - HG LEU 89 lone 5 81 33 20 3.7-5.5 2.1/3270=9, 3266=4...(6)
QD1 LEU 45 - HG LEU 89 far 0 100 0 - 8.8-10.8
Violated in 0 structures by 0.00 A.
Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.67 A):
1 out of 14 assignments used, quality = 0.96:
* HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 3.1-3.2 3.2=100
HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 5.0-5.9
QB GLN 107 - QD2 LEU 89 far 0 81 0 - 6.3-7.0
HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 6.4-10.6
HB VAL 119 - QD2 LEU 89 far 0 99 0 - 7.1-8.2
HB2 LEU 89 - QD2 LEU 45 far 0 92 0 - 7.4-11.7
HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 7.5-8.2
QB GLN 107 - QD2 LEU 45 far 0 77 0 - 7.9-11.7
HG3 GLU 114 - QD2 LEU 45 far 0 96 0 - 8.0-13.4
HG2 PRO 40 - QD2 LEU 89 far 0 97 0 - 8.1-10.2
HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 8.2-8.6
HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 9.1-11.3
HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 9.6-12.6
HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 9.8-13.4
Violated in 0 structures by 0.00 A.
Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A):
3 out of 15 assignments used, quality = 1.00:
* HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100
HB2 LEU 45 + QD2 LEU 45 OK 80 81 100 98 2.5-3.2 3.1=77, 1.8/1942=41...(11)
HG3 PRO 109 + QD2 LEU 89 OK 34 96 98 36 2.2-3.3 1682/1680=21...(4)
HB2 ARG 108 - QD2 LEU 45 far 0 62 0 - 4.1-9.7
HB3 ARG 108 - QD2 LEU 45 far 0 62 0 - 4.4-9.6
HG3 PRO 109 - QD2 LEU 45 far 0 92 0 - 6.2-11.9
HG LEU 89 - QD2 LEU 45 far 0 98 0 - 6.6-11.1
HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 6.9-7.7
HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.1-8.5
HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.2-8.7
HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 7.3-8.0
HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 8.2-12.3
HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 8.7-11.8
QB LEU 84 - QD2 LEU 89 far 0 85 0 - 8.9-9.3
HB2 LEU 45 - QD2 LEU 89 far 0 85 0 - 9.2-10.9
Violated in 0 structures by 0.00 A.
Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 2.99 A):
1 out of 6 assignments used, quality = 0.96:
* HB3 LEU 89 + QD2 LEU 89 OK 96 100 100 96 2.2-2.6 3.2=82, 3.0/856=48...(6)
HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 6.6-7.3
HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 6.6-8.8
HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 7.7-8.5
HB3 LEU 89 - QD2 LEU 45 far 0 98 0 - 8.0-12.6
HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 9.6-13.7
Violated in 0 structures by 0.00 A.
Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A):
1 out of 4 assignments used, quality = 0.98:
* HB2 PHE 92 + QD2 LEU 89 OK 98 100 100 98 3.2-4.0 2.7/3200=66, 3168/856=65...(8)
HB2 CYS 49 - QD2 LEU 45 lone 0 83 43 0 3.1-6.7
HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.7-9.1
HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 9.1-11.2
Violated in 0 structures by 0.00 A.
Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A):
1 out of 3 assignments used, quality = 0.85:
* H GLU 90 + HG LEU 89 OK 85 85 100 100 2.8-4.5 1145=83, 3.6/363=80...(7)
H GLY 94 - HG LEU 89 far 0 98 0 - 5.8-8.1
H ALA 117 - HG LEU 89 far 0 99 0 - 9.0-10.6
Violated in 0 structures by 0.00 A.
Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 89 + HG LEU 89 OK 100 100 100 100 4.3-4.6 5.3=93, 1131/3.0=92...(10)
H ALA 116 - HG LEU 89 far 0 100 0 - 7.0-8.3
Violated in 0 structures by 0.00 A.
Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A):
1 out of 4 assignments used, quality = 0.99:
* H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.5-2.7 4.0=100
H ALA 116 - HB3 LEU 89 far 0 99 0 - 7.1-7.4
Violated in 0 structures by 0.00 A.
Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.21 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-2.5 4.0=100
H ALA 116 - HB2 LEU 89 far 0 100 0 - 8.7-8.9
Violated in 0 structures by 0.00 A.
Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A):
2 out of 3 assignments used, quality = 0.92:
* H GLN 82 + HA GLN 82 OK 76 76 100 100 2.8-2.9 2.9=100
H GLU 85 + HA GLN 82 OK 68 75 100 91 3.3-3.8 385=80, 356/3.6=35, 360/381=28
H GLU 85 - HA LEU 89 far 0 96 0 - 8.8-9.1
Violated in 0 structures by 0.00 A.
Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-2.8 3.0=100
H ALA 116 - HA LEU 89 far 0 100 0 - 6.5-6.9
H LEU 89 - HA GLN 82 far 0 83 0 - 8.5-9.1
Violated in 0 structures by 0.00 A.
Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 5.00 A):
1 out of 3 assignments used, quality = 0.97:
* QD PHE 92 + HA LEU 89 OK 97 98 100 99 3.0-3.3 2.7/3168=87, 3200/856=57...(8)
HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.3-7.5
H LEU 96 - HA LEU 89 far 0 68 0 - 8.4-8.9
Violated in 0 structures by 0.00 A.
Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A):
1 out of 2 assignments used, quality = 0.94:
* HA SER 111 + QD1 LEU 89 OK 94 96 100 98 1.9-3.8 3737=88, 2.9/3194=55...(6)
HA SER 111 - QD1 LEU 45 far 0 54 0 - 9.1-11.4
Violated in 0 structures by 0.00 A.
Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A):
1 out of 4 assignments used, quality = 1.00:
* H SER 111 + QD1 LEU 89 OK 100 100 100 100 2.3-4.0 1264=81, 2.9/3193=67...(8)
H GLN 107 - QD1 LEU 89 far 0 99 0 - 8.1-9.1
H SER 111 - QD1 LEU 45 far 0 61 0 - 8.4-10.7
H GLN 107 - QD1 LEU 45 far 0 59 0 - 8.8-11.8
Violated in 0 structures by 0.00 A.
Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A):
1 out of 4 assignments used, quality = 0.59:
* H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.2-3.8 686/2.1=97, 4.7=93...(11)
H LEU 93 - QD1 LEU 89 poor 17 60 48 61 3.9-5.8 3197/2.1=34, 1175/3.2=29...(6)
H LEU 45 - QD1 LEU 89 far 0 99 0 - 6.6-7.7
H LEU 62 - QD1 LEU 389 far 0 92 0 - 9.9-10.7
Violated in 0 structures by 0.00 A.
Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.44 A increased from 4.18 A):
1 out of 4 assignments used, quality = 1.00:
* H LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.9-4.2 4.7=84, 1131/3.2=76...(9)
H ALA 116 - QD1 LEU 89 far 0 100 0 - 6.4-7.4
H LEU 68 - QD1 LEU 45 far 0 60 0 - 8.3-11.9
H GLN 101 - QD1 LEU 89 far 0 96 0 - 9.9-11.4
Violated in 0 structures by 0.00 A.
Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.85 A):
2 out of 6 assignments used, quality = 0.99:
* H LEU 45 + QD2 LEU 45 OK 98 98 100 100 2.0-4.1 686/2.1=83, 690=69...(9)
H LEU 93 + QD2 LEU 89 OK 63 83 100 77 2.8-4.0 444/3185=37, 440/3200=33...(6)
H LEU 62 - QD2 LEU 389 far 0 99 0 - 7.7-8.6
H LEU 45 - QD2 LEU 89 far 0 100 0 - 8.9-9.9
H GLN 64 - QD2 LEU 389 far 0 92 0 - 10.0-11.2
H LEU 93 - QD2 LEU 45 far 0 79 0 - 10.0-14.1
Violated in 0 structures by 0.00 A.
Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 4.19 A increased from 3.95 A):
2 out of 6 assignments used, quality = 1.00:
* H LEU 89 + QD2 LEU 89 OK 100 100 100 100 4.0-4.2 3.0/856=84, 1131/3184=73...(11)
H ALA 116 + QD2 LEU 89 OK 23 100 25 93 4.8-4.9 979=55, 982/1680=52...(5)
H GLN 101 - QD2 LEU 89 far 0 96 0 - 8.8-9.3
H GLN 59 - QD2 LEU 389 far 0 85 0 - 8.9-9.4
H LEU 68 - QD2 LEU 45 far 0 98 0 - 9.2-11.2
H LEU 89 - QD2 LEU 45 far 0 98 0 - 9.2-13.5
Violated in 0 structures by 0.00 A.
Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A):
1 out of 4 assignments used, quality = 0.99:
* H SER 111 + QD2 LEU 89 OK 99 100 100 99 2.1-3.3 1264/2.1=87, 566/1287=49...(7)
H SER 111 - QD2 LEU 45 far 0 98 0 - 6.8-11.8
H GLN 107 - QD2 LEU 89 far 0 99 0 - 7.5-8.4
H GLN 107 - QD2 LEU 45 far 0 97 0 - 8.0-12.2
Violated in 0 structures by 0.00 A.
Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A):
1 out of 4 assignments used, quality = 0.94:
* QD PHE 92 + QD2 LEU 89 OK 94 97 100 96 2.3-2.9 2.7/3185=62...(13)
H LEU 96 - QD2 LEU 89 far 0 99 0 - 6.6-7.5
HE22 GLN 59 - QD2 LEU 389 far 0 93 0 - 8.1-8.9
HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 8.9-9.6
Violated in 0 structures by 0.00 A.
Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A):
1 out of 2 assignments used, quality = 1.00:
* QB GLU 90 + QG GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100
QB GLU 90 - QG GLU 390 poor 19 100 80 22 3.0-5.2 376=16, ~376=8
Violated in 0 structures by 0.00 A.
Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.39 A):
1 out of 2 assignments used, quality = 0.99:
* HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.2-3.3 3.5=100
HA GLU 90 - QG GLU 390 far 0 99 0 - 5.1-8.0
Violated in 0 structures by 0.00 A.
Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A):
1 out of 5 assignments used, quality = 0.93:
* HA LEU 87 + QB GLU 90 OK 93 100 100 93 3.3-4.0 407/1143=78, 120/201=64
HA LEU 87 - QB GLU 390 far 0 100 0 - 6.2-7.4
HA GLU 41 - QB GLU 90 far 0 68 0 - 8.8-10.2
HA ALA 95 - QB GLU 90 far 0 100 0 - 9.0-9.6
HA ALA 95 - QB GLU 390 far 0 100 0 - 9.9-11.9
Violated in 0 structures by 0.00 A.
Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A):
3 out of 6 assignments used, quality = 1.00:
HH2 TRP 72 + QB GLU 90 OK 98 99 100 100 3.9-4.3 201=98, 120/3204=49...(4)
HZ2 TRP 72 + QB GLU 90 OK 67 71 100 95 4.9-5.3 2.5/201=84, 121/3204=35...(4)
QE PHE 47 + QB GLU 390 OK 47 81 90 64 4.4-5.9 98/4.0=49, 425/1164=30
QE PHE 47 - QB GLU 90 lone 1 81 100 1 4.7-5.4
HH2 TRP 72 - QB GLU 390 far 0 99 0 - 6.3-7.6
HZ2 TRP 72 - QB GLU 390 far 0 71 0 - 8.3-9.6
Violated in 0 structures by 0.00 A.
Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A):
1 out of 4 assignments used, quality = 0.96:
* H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.2 3.4=100
H GLY 94 - QB GLU 90 far 0 90 0 - 4.8-5.4
H GLU 90 - QB GLU 390 far 0 96 0 - 6.6-8.0
H GLY 94 - QB GLU 390 far 0 90 0 - 7.5-9.3
Violated in 0 structures by 0.00 A.
Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.82 A):
1 out of 2 assignments used, quality = 1.00:
* H GLN 91 + QB GLU 90 OK 100 100 100 100 2.8-3.6 4.0=100
H GLN 91 - QB GLU 390 far 0 100 0 - 6.1-7.4
Violated in 0 structures by 0.00 A.
Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A):
1 out of 4 assignments used, quality = 0.87:
* H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.8 3.0=100
H GLY 94 - HA GLU 90 lone 19 97 100 19 3.6-4.2 1176/3277=19
H GLU 90 - HA GLU 390 far 0 87 0 - 9.6-11.3
H GLY 94 - HA GLU 390 far 0 97 0 - 9.9-12.2
Violated in 0 structures by 0.00 A.
Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A):
1 out of 3 assignments used, quality = 0.99:
* HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100
QB ARG 66 - HG3 GLN 391 far 0 89 0 - 8.2-9.4
HG LEU 84 - HG3 GLN 91 far 0 71 0 - 9.9-12.4
Violated in 0 structures by 0.00 A.
Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A):
1 out of 4 assignments used, quality = 1.00:
* QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.2 2.5=100
HB3 LEU 87 - HG3 GLN 91 far 0 100 0 - 5.5-8.4
HB3 LEU 87 - HG3 GLN 391 far 0 100 0 - 7.4-9.8
QB GLN 91 - HG3 GLN 391 far 0 100 0 - 9.7-11.0
Violated in 0 structures by 0.00 A.
Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A):
1 out of 3 assignments used, quality = 1.00:
* QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.1 2.5=100
HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 6.7-9.2
HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 8.8-11.0
Violated in 0 structures by 0.00 A.
Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A):
2 out of 6 assignments used, quality = 1.00:
QD1 LEU 65 + HG2 GLN 391 OK 100 100 100 100 3.9-4.4 8284=98, 2.1/8296=97...(9)
QD1 LEU 87 + HG2 GLN 91 OK 26 85 48 66 4.7-6.5 3218/2.5=31, 3215/1.8=27...(5)
QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 7.8-8.8
QD2 LEU 45 - HG2 GLN 391 far 0 60 0 - 8.5-9.1
QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 9.7-10.4
QD1 LEU 87 - HG2 GLN 391 far 0 85 0 - 9.9-11.2
Violated in 0 structures by 0.00 A.
Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A):
1 out of 2 assignments used, quality = 1.00:
QD2 LEU 65 + HG2 GLN 391 OK 100 100 100 100 1.8-2.0 8296=100, 8294/1.8=87...(8)
HG2 ARG 44 - HG2 GLN 391 far 0 99 0 - 7.1-8.0
Violated in 0 structures by 0.00 A.
Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 5.50 A increased from 4.75 A):
2 out of 7 assignments used, quality = 1.00:
QD1 LEU 65 + HG3 GLN 391 OK 100 100 100 100 4.7-5.7 8284/1.8=98, 2.1/3216=98...(8)
* QD1 LEU 87 + HG3 GLN 91 OK 75 95 95 84 4.2-6.3 292/295=47, 3218/2.5=37...(6)
QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 7.8-8.8
QD2 LEU 45 - HG3 GLN 391 far 0 76 0 - 7.9-8.8
QD1 LEU 87 - HG3 GLN 391 far 0 95 0 - 8.7-10.3
QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 9.5-10.3
QD2 LEU 89 - HG3 GLN 391 far 0 92 0 - 9.5-10.8
Violated in 0 structures by 0.00 A.
Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A):
1 out of 2 assignments used, quality = 1.00:
QD2 LEU 65 + HG3 GLN 391 OK 100 100 100 100 3.2-3.3 8296/1.8=89, 8294=72...(9)
HG2 ARG 44 - HG3 GLN 391 far 0 100 0 - 6.3-7.4
Violated in 0 structures by 0.00 A.
Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A):
1 out of 3 assignments used, quality = 1.00:
QD2 LEU 65 + QB GLN 391 OK 100 100 100 100 1.6-1.8 8296/2.5=95, 8294/2.5=91...(12)
HG2 ARG 44 - QB GLN 391 far 0 99 0 - 7.3-8.4
HG2 ARG 44 - QB GLN 91 far 0 99 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A):
2 out of 7 assignments used, quality = 1.00:
QD1 LEU 65 + QB GLN 391 OK 100 100 100 100 2.2-3.7 8284/2.5=79, 2.1/3217=73...(12)
QD1 LEU 87 + QB GLN 91 OK 76 85 100 90 3.2-4.7 292/288=66, 3215/2.5=25...(7)
QD2 LEU 89 - QB GLN 91 far 4 81 5 - 5.4-6.3
QD1 LEU 87 - QB GLN 391 far 0 85 0 - 7.8-8.8
QD1 LEU 84 - QB GLN 91 far 0 85 0 - 8.1-8.6
QD2 LEU 45 - QB GLN 391 far 0 60 0 - 8.9-9.4
QD2 LEU 89 - QB GLN 391 far 0 81 0 - 9.7-11.1
Violated in 0 structures by 0.00 A.
Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 5.43 A increased from 4.57 A):
2 out of 5 assignments used, quality = 1.00:
QD1 LEU 65 + HA GLN 391 OK 100 100 100 100 4.4-5.5 2401/3.5=82, 2394/5.0=72...(10)
QD1 LEU 87 + HA GLN 91 OK 37 85 48 92 5.5-7.1 292/87=65, 3218/2.5=36...(7)
QD2 LEU 89 - HA GLN 91 far 0 81 0 - 6.1-7.1
QD1 LEU 87 - HA GLN 391 far 0 85 0 - 9.2-10.5
QD2 LEU 45 - HA GLN 391 far 0 60 0 - 9.8-10.6
Violated in 0 structures by 0.00 A.
Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A):
0 out of 4 assignments used, quality = 0.00:
! HA2 GLY 94 - HA GLN 91 far 0 100 0 - 5.5-6.0
HA LEU 93 - HA GLN 91 far 0 100 0 - 6.5-6.8
HA LEU 62 - HA GLN 391 far 0 65 0 - 8.5-8.9
HA LEU 45 - HA GLN 391 far 0 98 0 - 9.9-10.3
Violated in 20 structures by 1.42 A.
Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A):
0 out of 8 assignments used, quality = 0.00:
HA ARG 66 - HG2 GLN 391 far 0 85 0 - 6.3-7.8
HA3 GLY 94 - HG2 GLN 91 far 0 99 0 - 7.0-7.6
HA LEU 62 - HG2 GLN 391 far 0 100 0 - 7.2-7.8
HA LEU 45 - HG2 GLN 391 far 0 87 0 - 8.1-8.5
HA2 GLY 94 - HG2 GLN 91 far 0 73 0 - 8.6-9.1
HA LEU 93 - HG2 GLN 91 far 0 60 0 - 8.8-9.2
HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 9.2-10.0
HA LEU 84 - HG2 GLN 91 far 0 87 0 - 9.3-10.1
Violated in 20 structures by 0.24 A.
Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A):
1 out of 1 assignment used, quality = 0.96:
* HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.3-4.1 3.5=100
Violated in 0 structures by 0.00 A.
Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A):
1 out of 1 assignment used, quality = 1.00:
* HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 3.5-4.1 3.5=100
Violated in 0 structures by 0.00 A.
Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A):
1 out of 1 assignment used, quality = 0.96:
* HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.2-3.6 3.5=100
Violated in 0 structures by 0.00 A.
Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A):
1 out of 1 assignment used, quality = 0.99:
* HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.2-3.6 3.5=100
Violated in 0 structures by 0.00 A.
Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.02 A):
1 out of 1 assignment used, quality = 0.97:
QD2 LEU 62 + HA PHE 392 OK 97 97 100 100 3.7-3.8 8212/3.0=82, 8215/3.7=82...(12)
Violated in 0 structures by 0.00 A.
Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A):
1 out of 1 assignment used, quality = 0.99:
QD2 LEU 65 + HA PHE 392 OK 99 99 100 100 2.4-3.1 2.1/2394=92, 1171/2.9=61...(21)
Violated in 0 structures by 0.00 A.
Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A):
1 out of 3 assignments used, quality = 1.00:
QD1 LEU 65 + HA PHE 392 OK 100 100 100 100 1.9-2.4 2394=100, 2.1/3229=45...(20)
QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.3-6.3
QD1 LEU 87 - HA PHE 92 far 0 93 0 - 7.4-8.4
Violated in 0 structures by 0.00 A.
Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A):
0 out of 3 assignments used, quality = 0.00:
QQG VAL 104 - HA PHE 92 far 0 100 0 - 6.7-7.1
QG2 ILE 100 - HA PHE 92 far 0 60 0 - 7.6-7.9
QD1 ILE 100 - HA PHE 92 far 0 98 0 - 9.1-9.8
Violated in 20 structures by 2.25 A.
Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A):
1 out of 3 assignments used, quality = 0.98:
* QB ALA 95 + HA PHE 92 OK 98 98 100 100 2.2-2.7 3.0/449=63, 1716=62...(14)
QG ARG 48 - HA PHE 392 far 0 92 0 - 7.8-9.6
QG ARG 66 - HA PHE 392 far 0 96 0 - 8.7-9.1
Violated in 0 structures by 0.00 A.
Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A):
1 out of 8 assignments used, quality = 0.99:
QD1 LEU 65 + HB3 PHE 392 OK 99 99 100 100 1.7-2.2 8289/2.7=81, 8286/1.8=77...(13)
QD2 LEU 89 - HB3 PHE 92 far 9 76 13 - 4.6-5.5
QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 5.2-6.3
QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 5.9-7.8
QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 6.9-7.6
QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 8.3-9.1
QD2 LEU 89 - HB3 PHE 47 far 0 43 0 - 10.0-11.6
Violated in 0 structures by 0.00 A.
Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A):
2 out of 3 assignments used, quality = 1.00:
QD1 LEU 65 + HB2 PHE 392 OK 100 100 100 100 2.5-3.6 8286=97, 8289/2.7=82...(13)
QD2 LEU 89 + HB2 PHE 92 OK 90 90 100 100 3.2-4.0 3185=90, 856/3168=60...(8)
QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.5-7.2
Violated in 0 structures by 0.00 A.
Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A):
2 out of 8 assignments used, quality = 0.84:
QB ALA 95 + HB3 PHE 92 OK 73 73 100 100 4.1-4.7 3232/3.0=73...(10)
* QB ALA 43 + HB3 PHE 47 OK 42 47 100 90 3.8-4.4 2504/2508=70...(6)
HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.3-9.2
QG ARG 66 - HB3 PHE 392 far 0 100 0 - 7.1-7.6
QG ARG 66 - HB3 PHE 47 far 0 66 0 - 7.7-9.4
QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.5-9.4
QB ALA 95 - HB3 PHE 347 far 0 42 0 - 8.6-9.1
Violated in 0 structures by 0.00 A.
Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A):
2 out of 7 assignments used, quality = 1.00:
HB2 LEU 65 + HB3 PHE 392 OK 99 99 100 100 3.6-4.0 3.2/3233=77, ~8286=55...(15)
QB ARG 46 + HB3 PHE 47 OK 53 54 100 98 4.3-4.7 677/675=79, 2505/2508=70...(5)
HB2 LEU 93 - HB3 PHE 92 far 0 97 0 - 5.9-6.4
HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 7.1-8.5
HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 9.1-9.5
HB VAL 104 - HB3 PHE 92 far 0 71 0 - 9.5-10.2
HG LEU 118 - HB3 PHE 92 far 0 99 0 - 9.8-10.2
Violated in 0 structures by 0.00 A.
Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A):
1 out of 6 assignments used, quality = 0.97:
QD2 LEU 62 + HB3 PHE 392 OK 97 97 100 100 1.8-2.0 8215/2.7=93, 3238/1.8=81...(16)
HB3 ARG 44 - HB3 PHE 47 poor 10 48 20 - 4.9-6.4
QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 5.8-7.6
QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 8.6-9.8
QD1 LEU 73 - HB3 PHE 392 far 0 99 0 - 9.7-11.0
Violated in 0 structures by 0.00 A.
Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.88 A):
1 out of 2 assignments used, quality = 0.97:
QD2 LEU 62 + HB2 PHE 392 OK 97 97 100 100 2.1-2.6 8212/1.8=94, 8215/2.7=92...(18)
QD1 LEU 73 - HB2 PHE 392 far 0 99 0 - 9.5-10.7
Violated in 0 structures by 0.00 A.
Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A):
1 out of 4 assignments used, quality = 1.00:
* QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.7-3.1 3.7=100
H LEU 96 - HA PHE 92 far 0 87 0 - 4.8-5.1
HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.3-6.5
H PHE 50 - HA PHE 392 far 0 78 0 - 6.9-7.4
Violated in 0 structures by 0.00 A.
Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.38 A):
1 out of 2 assignments used, quality = 0.97:
QD PHE 50 + HA PHE 392 OK 97 99 100 98 3.3-3.8 284/2394=70, 2.2/84=62...(5)
HD2 HIS 51 - HA PHE 392 far 0 85 0 - 8.2-9.8
Violated in 0 structures by 0.00 A.
Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A):
1 out of 3 assignments used, quality = 0.98:
* H ALA 95 + HA PHE 92 OK 98 98 100 100 3.4-3.6 449=97, 3.0/3232=77...(9)
HE21 GLN 101 - HA PHE 92 far 0 100 0 - 7.0-7.3
HE21 GLN 64 - HA PHE 392 far 0 60 0 - 9.2-11.3
Violated in 0 structures by 0.00 A.
Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.5 3.6=100
H LEU 62 - HA PHE 392 far 0 90 0 - 6.2-6.5
H GLN 64 - HA PHE 392 far 0 99 0 - 7.8-8.8
Violated in 0 structures by 0.00 A.
Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A):
1 out of 1 assignment used, quality = 0.99:
* H PHE 92 + HA PHE 92 OK 99 99 100 100 2.8-2.9 2.9=100
Violated in 0 structures by 0.00 A.
Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A):
1 out of 3 assignments used, quality = 0.99:
* QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.4-2.6 2.7=100
H LEU 96 - HB3 PHE 92 far 0 98 0 - 6.7-6.9
HE22 GLN 59 - HB3 PHE 392 far 0 96 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A):
2 out of 4 assignments used, quality = 0.76:
* H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.2-2.8 4.0=100
H ALA 95 + HB3 PHE 92 OK 39 68 58 98 5.5-5.7 449/3.0=59, 439/4.6=52...(7)
HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 8.4-10.5
HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 9.0-9.3
Violated in 0 structures by 0.00 A.
Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.51 A):
2 out of 4 assignments used, quality = 0.99:
* H LEU 93 + HB3 PHE 92 OK 97 97 100 100 4.0-4.2 4.6=93, 444/1.8=93...(12)
H LEU 62 + HB3 PHE 392 OK 66 71 100 94 4.5-5.0 2313/3237=47, 186/2.7=47...(7)
H GLN 64 - HB3 PHE 392 far 0 90 0 - 6.7-7.6
H GLN 64 - HB3 PHE 47 far 0 54 0 - 9.0-10.9
Violated in 0 structures by 0.00 A.
Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.06 A):
1 out of 2 assignments used, quality = 0.99:
* H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.8-3.0 4.0=100
H PHE 92 - HB3 PHE 347 far 0 63 0 - 8.8-9.4
Violated in 0 structures by 0.00 A.
Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A):
1 out of 3 assignments used, quality = 0.99:
* QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.4 2.7=100
H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.5-6.9
HE22 GLN 59 - HB2 PHE 392 far 0 96 0 - 9.3-10.0
Violated in 0 structures by 0.00 A.
Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A):
1 out of 3 assignments used, quality = 0.97:
* H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.6-3.0 444=95, 440/2.7=72...(12)
H LEU 62 - HB2 PHE 392 far 0 71 0 - 5.7-6.4
H GLN 64 - HB2 PHE 392 far 0 90 0 - 8.1-9.2
Violated in 0 structures by 0.00 A.
Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A):
1 out of 1 assignment used, quality = 0.89:
* H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.1-2.3 4.0=100
Violated in 0 structures by 0.00 A.
Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A):
1 out of 2 assignments used, quality = 0.99:
* QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.3-3.2 3.2=100
QD1 LEU 89 - HB3 LEU 93 poor 5 71 38 20 3.7-5.8 396/1.8=5, 3195/4.0=4...(7)
Violated in 0 structures by 0.00 A.
Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A):
2 out of 4 assignments used, quality = 0.98:
* HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.2-2.5 3.2=100
QB ALA 115 + QD1 LEU 93 OK 65 78 100 83 2.9-3.2 3253/2.1=29...(12)
HG LEU 62 - QD1 LEU 393 far 0 97 0 - 7.9-9.1
HB3 LEU 45 - QD1 LEU 93 far 0 99 0 - 8.1-9.5
Violated in 0 structures by 0.00 A.
Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A):
2 out of 3 assignments used, quality = 0.98:
* HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.3-3.2 3.2=95, 3.0/881=47...(10)
QB ALA 115 + QD2 LEU 93 OK 66 78 100 84 1.7-2.3 3252/2.1=24...(11)
HG LEU 62 - QD2 LEU 393 far 0 97 0 - 6.3-8.2
Violated in 0 structures by 0.00 A.
Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.33 A):
1 out of 4 assignments used, quality = 0.99:
* QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.2-2.5 3.2=100
HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 6.1-7.3
QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 6.3-7.1
QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 8.3-9.0
Violated in 0 structures by 0.00 A.
Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A):
1 out of 6 assignments used, quality = 0.99:
* HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100
HB VAL 104 - HB3 LEU 93 far 0 63 0 - 6.0-7.0
HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 6.2-7.0
HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 7.5-8.1
HG LEU 118 - HB3 LEU 93 far 0 100 0 - 8.8-9.6
HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 9.2-10.3
Violated in 0 structures by 0.00 A.
Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.35 A):
1 out of 3 assignments used, quality = 1.00:
* HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100
HB VAL 104 - HB3 LEU 93 far 0 68 0 - 6.0-7.0
HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 7.8-8.6
Violated in 0 structures by 0.00 A.
Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100
HG LEU 62 - HB2 LEU 393 far 0 73 0 - 8.5-9.4
HB3 LEU 65 - HB2 LEU 393 far 0 83 0 - 8.5-9.7
Violated in 0 structures by 0.00 A.
Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 4.1-4.5 3318/3.2=93, 3332/3.0=91...(10)
Violated in 0 structures by 0.00 A.
Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A):
1 out of 1 assignment used, quality = 0.99:
* QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 2.8-4.2 2.1/3332=98...(12)
Violated in 0 structures by 0.00 A.
Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.9-2.0 3332=100, 3318/881=63...(15)
Violated in 0 structures by 0.00 A.
Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A):
1 out of 5 assignments used, quality = 1.00:
* HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100
HG LEU 62 - HG LEU 393 far 0 73 0 - 7.5-10.4
HB3 LEU 65 - HG LEU 393 far 0 83 0 - 8.9-11.8
Violated in 0 structures by 0.00 A.
Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A):
1 out of 6 assignments used, quality = 1.00:
* QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100
?HB3 LEU 73 - QG PRO 75 far 7 94 8 - 3.7-4.8
QD1 LEU 89 - HG LEU 93 lone 3 87 25 15 3.1-5.6 ~3270=5, 396/3.0=4...(5)
HG LEU 73 - QG PRO 75 far 0 96 0 - 5.6-6.6
HG LEU 73 - QG PRO 375 far 0 96 0 - 7.6-10.8
Violated in 0 structures by 0.00 A.
Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 4.75 A increased from 3.80 A):
0 out of 4 assignments used, quality = 0.00:
QD1 LEU 86 - QG PRO 75 far 0 63 0 - 5.6-6.6
QD1 LEU 86 - QG PRO 375 far 0 63 0 - 6.7-7.9
Violated in 0 structures by 0.00 A.
Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A):
1 out of 3 assignments used, quality = 1.00:
* QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 2.8-3.9 3318/2.1=99, 3332/389=72...(10)
Violated in 0 structures by 0.00 A.
Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A):
1 out of 7 assignments used, quality = 0.94:
* HG3 PRO 109 + QD2 LEU 93 OK 94 100 100 94 2.3-3.4 3270/2.1=63, 2.3/3276=46...(9)
HG LEU 89 - QD2 LEU 93 poor 8 83 43 22 3.7-5.5 3270/2.1=12, 3181=3...(6)
HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 5.7-9.1
HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 8.0-8.5
HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 8.1-10.0
HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 8.3-11.4
HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 9.4-11.2
Violated in 0 structures by 0.00 A.
Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A):
1 out of 8 assignments used, quality = 1.00:
* HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.4-3.2 3.2=100
HG LEU 118 - QD2 LEU 93 far 0 100 0 - 4.8-5.3
HB3 GLN 101 - QD2 LEU 93 far 0 83 0 - 5.0-6.7
HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 5.0-7.0
HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.2-7.2
HG LEU 122 - QD2 LEU 93 far 0 100 0 - 7.3-8.9
HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 8.1-9.8
HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.3-9.9
Violated in 0 structures by 0.00 A.
Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A):
1 out of 7 assignments used, quality = 0.98:
* HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100
HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 3.9-4.9
HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 6.7-7.7
HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 7.7-9.4
HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.8-10.0
HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 9.8-11.5
QB GLU 54 - QD2 LEU 393 far 0 96 0 - 10.0-10.5
Violated in 0 structures by 0.00 A.
Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 4.49 A increased from 4.00 A):
2 out of 5 assignments used, quality = 0.94:
* HG2 GLN 101 + QD2 LEU 93 OK 91 100 98 93 2.6-4.4 3324/3318=67...(7)
QG GLN 105 + QD2 LEU 93 OK 34 68 50 99 3.1-5.7 2.9/1231=50, 2.9/1342=50...(9)
HB2 PRO 58 - QD2 LEU 393 far 0 85 0 - 6.0-7.1
HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 6.3-8.0
HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 9.5-11.1
Violated in 0 structures by 0.00 A.
Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A):
1 out of 7 assignments used, quality = 0.92:
* HG3 PRO 109 + QD1 LEU 93 OK 92 100 100 92 2.6-2.9 3266/2.1=55, 2.3/3275=45...(9)
HG LEU 89 - QD1 LEU 93 poor 18 83 100 21 2.1-3.8 3186/1148=13, 3266/2.1=5...(5)
HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 7.0-7.7
HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 7.6-10.0
HB2 LEU 45 - QD1 LEU 93 far 0 100 0 - 8.3-9.9
HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 8.5-9.4
HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 9.8-10.5
Violated in 0 structures by 0.00 A.
Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A):
1 out of 8 assignments used, quality = 0.93:
* HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 99 2.1-2.5 3.2=88, 3.0/877=35...(11)
HB VAL 104 - QD1 LEU 93 far 0 78 0 - 4.6-5.3
HG LEU 118 - QD1 LEU 93 far 0 98 0 - 6.5-6.8
HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 6.7-6.9
HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.9-8.6
HG LEU 122 - QD1 LEU 93 far 0 98 0 - 9.3-11.0
HB2 LEU 65 - QD1 LEU 393 far 0 100 0 - 9.4-10.0
HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 9.7-10.0
Violated in 0 structures by 0.00 A.
Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A):
1 out of 4 assignments used, quality = 0.98:
* HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100
HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.5-4.9
HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 8.3-9.2
HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 8.9-9.2
Violated in 0 structures by 0.00 A.
Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 4.28 A increased from 3.81 A):
2 out of 4 assignments used, quality = 0.92:
* HG2 GLN 101 + QD1 LEU 93 OK 75 100 98 77 4.4-4.7 3269/2.1=50...(6)
QG GLN 105 + QD1 LEU 93 OK 67 68 100 98 3.6-4.2 3.5/3279=56, 2.9/1224=50...(9)
HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 6.8-7.2
HB2 PRO 58 - QD1 LEU 393 far 0 85 0 - 8.4-8.7
Violated in 0 structures by 0.00 A.
Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.85 A increased from 4.31 A):
1 out of 3 assignments used, quality = 1.00:
* QB ALA 95 + HA LEU 93 OK 100 100 100 100 4.6-4.9 1725/3.6=68, 1726/3.0=65...(12)
QG ARG 48 - HA LEU 93 far 0 100 0 - 8.5-10.5
QG ARG 48 - HA LEU 393 far 0 100 0 - 10.0-11.9
Violated in 3 structures by 0.01 A.
Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.34 A increased from 4.08 A):
1 out of 1 assignment used, quality = 0.85:
* HD3 PRO 109 + QD1 LEU 93 OK 85 87 100 97 3.4-4.2 2.3/3270=73, 3276/2.1=64...(7)
Violated in 0 structures by 0.00 A.
Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.67 A increased from 4.15 A):
1 out of 1 assignment used, quality = 0.70:
* HD3 PRO 109 + QD2 LEU 93 OK 70 71 100 99 4.2-4.5 2.3/3266=83, 3275/2.1=80...(6)
Violated in 0 structures by 0.00 A.
Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A):
1 out of 3 assignments used, quality = 0.52:
HA GLU 90 + HB2 LEU 93 OK 52 89 100 59 2.5-3.1 ~1148=39, 3.0/3280=23
HA PHE 92 - HB2 LEU 93 poor 20 63 100 32 5.5-5.6 ~428=22, 3.7/144=11
HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 9.0-10.1
Violated in 0 structures by 0.00 A.
Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 4.46 A increased from 3.75 A):
3 out of 8 assignments used, quality = 0.90:
HA ALA 115 + QD2 LEU 93 OK 68 76 100 90 3.7-4.4 2.1/3253=40...(7)
HA GLN 105 + QD2 LEU 93 OK 52 93 58 97 3.9-5.2 3279/2.1=69, 2.9/3295=53...(8)
* HA PRO 112 + QD2 LEU 93 OK 33 83 58 69 3.5-5.5 111/3290=50...(4)
HA LEU 89 - QD2 LEU 93 poor 9 73 58 22 3.8-5.8 3192/3289=13, 364=5, 4.3/3266=5
HA GLN 91 - QD2 LEU 93 far 0 97 0 - 6.6-7.3
QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.8-7.7
HA GLN 59 - QD2 LEU 393 far 0 100 0 - 8.4-9.9
QA GLY 121 - QD2 LEU 93 far 0 89 0 - 9.4-9.9
Violated in 0 structures by 0.00 A.
Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 4.27 A increased from 3.79 A):
1 out of 7 assignments used, quality = 0.89:
* HA GLN 105 + QD1 LEU 93 OK 89 100 100 89 3.7-4.1 2.9/3301=48, ~3295=32...(7)
HA PRO 112 - QD1 LEU 93 far 5 99 5 - 4.8-5.2
HA GLN 91 - QD1 LEU 93 far 0 100 0 - 6.4-6.8
HA PHE 92 - QD1 LEU 93 far 0 83 0 - 6.7-6.9
HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 6.7-7.2
QA GLY 106 - QD1 LEU 93 far 0 81 0 - 6.9-7.4
HA GLN 91 - QD1 LEU 393 far 0 100 0 - 9.0-10.9
Violated in 0 structures by 0.00 A.
Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A):
2 out of 3 assignments used, quality = 1.00:
* H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.4-3.2 4.5=96, 1178/1.8=88...(9)
H GLU 90 + HB2 LEU 93 OK 41 68 100 60 4.5-4.8 3.0/3277=37, 1148/3.2=36
H ALA 117 - HB2 LEU 93 far 0 95 0 - 9.9-10.8
Violated in 0 structures by 0.00 A.
Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A):
1 out of 1 assignment used, quality = 1.00:
* H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-2.2 4.0=100
Violated in 0 structures by 0.00 A.
Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.84 A):
1 out of 1 assignment used, quality = 0.99:
* H LEU 93 + HB3 LEU 93 OK 99 99 100 100 3.1-3.5 765=98, 766/3.2=51...(13)
Violated in 0 structures by 0.00 A.
Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.30 A):
1 out of 1 assignment used, quality = 0.99:
* H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.6-3.1 1178=97, 1176/1.8=91...(8)
Violated in 0 structures by 0.00 A.
Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 5.17 A increased from 4.60 A):
2 out of 2 assignments used, quality = 0.89:
QD PHE 92 + HG LEU 93 OK 83 83 100 100 3.0-5.2 3296/2.1=81, ~164=72...(10)
H LEU 96 + HG LEU 93 OK 35 100 40 88 5.5-6.6 1188/3265=68...(4)
Violated in 0 structures by 0.00 A.
Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.66 A increased from 3.73 A):
1 out of 2 assignments used, quality = 0.99:
* H LEU 93 + HG LEU 93 OK 99 99 100 100 2.7-4.5 766/2.1=85, 3294/2.1=84...(12)
H LEU 62 - HG LEU 393 far 0 78 0 - 9.6-12.0
Violated in 0 structures by 0.00 A.
Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 5.00 A increased from 4.70 A):
2 out of 3 assignments used, quality = 0.94:
H VAL 77 + QG PRO 75 OK 79 90 100 87 4.7-4.9 304/2.2=66, 294/4.7=62
H GLY 94 + HG LEU 93 OK 73 73 100 100 4.6-5.0 3.6/389=76, 1176/3.0=69...(9)
H VAL 77 - QG PRO 375 far 0 90 0 - 9.5-10.4
Violated in 0 structures by 0.00 A.
Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A):
0 out of 3 assignments used, quality = 0.00:
HA ALA 102 - QD1 LEU 93 far 0 57 0 - 6.8-7.2
HA GLU 114 - QD1 LEU 93 far 0 92 0 - 7.6-8.2
HA GLU 85 - QD1 LEU 93 far 0 60 0 - 9.7-10.2
Violated in 20 structures by 2.33 A.
Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A):
0 out of 5 assignments used, quality = 0.00:
HA LEU 96 - QD2 LEU 93 far 0 83 0 - 5.6-6.5
HA GLU 114 - QD2 LEU 93 far 0 100 0 - 6.7-8.0
HA TYR 52 - QD2 LEU 393 far 0 92 0 - 7.9-8.6
HD2 PRO 58 - QD2 LEU 393 far 0 100 0 - 8.0-8.8
HA GLU 85 - QD2 LEU 93 far 0 95 0 - 9.2-11.2
Violated in 20 structures by 1.07 A.
Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 4.19 A increased from 3.94 A):
2 out of 3 assignments used, quality = 0.97:
QD PHE 92 + QD2 LEU 93 OK 95 96 100 99 2.0-4.1 2.2/3290=66, 148/3318=58...(11)
H LEU 96 + QD2 LEU 93 OK 47 100 50 93 4.4-5.1 1188/3318=67...(7)
HE22 GLN 59 - QD2 LEU 393 far 0 90 0 - 7.9-9.3
Violated in 0 structures by 0.00 A.
Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A):
1 out of 2 assignments used, quality = 1.00:
* QE PHE 92 + QD2 LEU 93 OK 100 100 100 100 2.1-3.7 165/3318=72, 164=60...(12)
QD PHE 50 - QD2 LEU 393 far 0 65 0 - 7.8-8.8
Violated in 0 structures by 0.00 A.
Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.50 A increased from 5.25 A):
2 out of 4 assignments used, quality = 0.88:
* H ALA 95 + QD2 LEU 93 OK 77 78 100 98 5.0-5.4 439/3294=71, 431/1180=70...(6)
HE21 GLN 101 + QD2 LEU 93 OK 49 92 55 97 4.4-6.3 1201/3318=73...(5)
HE21 GLN 59 - QD2 LEU 393 far 0 87 0 - 8.6-9.8
H LEU 122 - QD2 LEU 93 far 0 98 0 - 8.6-9.1
Violated in 0 structures by 0.00 A.
Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A):
1 out of 4 assignments used, quality = 0.99:
* H GLY 94 + QD2 LEU 93 OK 99 99 100 100 4.3-4.5 1180=99, 3.6/881=81...(13)
H ALA 117 - QD2 LEU 93 far 0 81 0 - 6.2-7.1
H ARG 123 - QD2 LEU 93 far 0 76 0 - 8.6-9.6
H ALA 61 - QD2 LEU 393 far 0 99 0 - 9.1-10.4
Violated in 0 structures by 0.00 A.
Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 5.29 A increased from 4.70 A):
2 out of 3 assignments used, quality = 1.00:
H ALA 115 + QD2 LEU 93 OK 95 97 100 98 3.8-5.2 3299/2.1=74...(8)
* H VAL 104 + QD2 LEU 93 OK 91 99 100 92 4.3-5.4 725/3318=77, 637/3295=68
H GLY 121 - QD2 LEU 93 far 0 99 0 - 8.6-9.2
Violated in 0 structures by 0.00 A.
Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.8-4.1 3.0/881=74, 766/2.1=71...(14)
H LEU 62 - QD2 LEU 393 far 0 93 0 - 8.0-9.6
Violated in 4 structures by 0.01 A.
Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.11 A increased from 4.81 A):
1 out of 1 assignment used, quality = 0.97:
* H GLN 105 + QD2 LEU 93 OK 97 98 100 99 3.7-5.1 3359/3318=63...(8)
Violated in 1 structures by 0.00 A.
Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A):
1 out of 2 assignments used, quality = 0.95:
QD PHE 92 + QD1 LEU 93 OK 95 96 100 100 4.1-4.6 ~164=66, 440/3300=61...(10)
H LEU 96 - QD1 LEU 93 far 0 100 0 - 6.2-6.6
Violated in 0 structures by 0.00 A.
Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A):
1 out of 3 assignments used, quality = 0.99:
* HE21 GLN 105 + QD1 LEU 93 OK 99 99 100 100 3.9-4.5 1224=88, 1342/2.1=81...(9)
QD PHE 47 - QD1 LEU 93 far 0 99 0 - 8.1-8.7
QD PHE 47 - QD1 LEU 393 far 0 99 0 - 9.9-10.2
Violated in 0 structures by 0.00 A.
Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.62 A):
1 out of 2 assignments used, quality = 0.99:
* H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.3-4.6 1179=84, 1176/3271=80...(11)
H ALA 117 - QD1 LEU 93 far 0 81 0 - 8.0-8.3
Violated in 0 structures by 0.00 A.
Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.35 A increased from 5.03 A):
1 out of 3 assignments used, quality = 0.95:
* H ALA 115 + QD1 LEU 93 OK 95 100 100 95 4.9-5.3 3698/3270=41...(8)
H VAL 104 - QD1 LEU 93 far 7 90 8 - 5.9-6.4
H GLU 41 - QD1 LEU 93 far 0 95 0 - 9.8-11.1
Violated in 0 structures by 0.00 A.
Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.8-4.0 766=96, 3294/2.1=75...(13)
H LEU 45 - QD1 LEU 93 far 0 76 0 - 8.5-9.0
H LEU 62 - QD1 LEU 393 far 0 93 0 - 9.9-10.5
Violated in 0 structures by 0.00 A.
Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A):
1 out of 1 assignment used, quality = 0.69:
* H GLN 105 + QD1 LEU 93 OK 69 71 100 98 4.6-5.0 2.9/3279=82, 3295/2.1=61...(7)
Violated in 0 structures by 0.00 A.
Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A):
1 out of 2 assignments used, quality = 0.98:
* HE22 GLN 101 + HA2 GLY 94 OK 98 99 100 99 2.1-3.6 456=91, 1.7/3303=48...(7)
HE22 GLN 105 - HA2 GLY 94 far 12 71 18 - 4.9-6.3
Violated in 0 structures by 0.00 A.
Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A):
2 out of 2 assignments used, quality = 1.00:
HE21 GLN 101 + HA2 GLY 94 OK 96 99 100 97 2.3-2.5 1.7/456=69, 455=48...(11)
* H ALA 95 + HA2 GLY 94 OK 93 93 100 100 3.4-3.5 3.5=100
Violated in 0 structures by 0.00 A.
Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A):
1 out of 1 assignment used, quality = 0.99:
* H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.8-2.9 2.9=100
Violated in 0 structures by 0.00 A.
Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 5.50 A increased from 4.95 A):
1 out of 1 assignment used, quality = 0.99:
H LEU 93 + HA2 GLY 94 OK 99 99 100 100 5.3-5.3 422/2.9=98, 439/3.5=80...(6)
Violated in 0 structures by 0.00 A.
Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 5.18 A increased from 4.61 A):
1 out of 3 assignments used, quality = 0.99:
* HE22 GLN 101 + HA3 GLY 94 OK 99 99 100 100 3.4-5.0 456/1.8=99, 1.7/3307=49...(6)
HE22 GLN 105 - HA3 GLY 94 far 0 71 0 - 6.4-7.4
HE22 GLN 105 - HA3 GLY 394 far 0 71 0 - 9.2-14.9
Violated in 0 structures by 0.00 A.
Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A):
2 out of 2 assignments used, quality = 0.99:
* H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.9-3.2 3.5=100
HE21 GLN 101 + HA3 GLY 94 OK 91 99 95 97 3.6-3.8 ~456=52, 455=43...(9)
Violated in 0 structures by 0.00 A.
Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A):
1 out of 2 assignments used, quality = 0.93:
* H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.3-2.3 2.9=100
H GLY 94 - HA3 GLY 394 far 0 93 0 - 9.9-12.6
Violated in 0 structures by 0.00 A.
Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 5.21 A increased from 4.90 A):
1 out of 1 assignment used, quality = 0.98:
H LEU 93 + HA3 GLY 94 OK 98 99 100 100 4.9-5.0 422/2.9=95, 439/3.5=74...(5)
Violated in 0 structures by 0.00 A.
Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 4.18 A increased from 3.71 A):
2 out of 4 assignments used, quality = 0.89:
HG LEU 96 + QB ALA 95 OK 73 99 75 99 3.4-5.5 2.1/3311=69, 1185/3.7=51...(13)
QB ALA 61 + QB ALA 395 OK 60 65 100 92 3.8-4.1 1598/1712=33...(9)
HG2 GLN 91 - QB ALA 95 far 0 63 0 - 4.8-5.4
QB ARG 66 - QB ALA 395 far 0 100 0 - 8.4-9.5
Violated in 0 structures by 0.00 A.
Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A):
1 out of 1 assignment used, quality = 1.00:
QD2 LEU 96 + QB ALA 95 OK 100 100 100 100 2.9-4.0 4110/8175=59...(13)
Violated in 0 structures by 0.00 A.
Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A):
1 out of 1 assignment used, quality = 0.99:
* QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.8-2.7 931=99, 1189/3.0=53...(16)
Violated in 0 structures by 0.00 A.
Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A):
1 out of 1 assignment used, quality = 0.99:
* QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A):
1 out of 1 assignment used, quality = 0.99:
* QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A):
2 out of 6 assignments used, quality = 0.99:
* HB2 GLN 101 + HB3 LEU 96 OK 98 98 100 100 2.5-3.7 3506/3.2=60, 3.0/3333=54...(27)
HG3 GLN 101 + HB3 LEU 96 OK 25 100 25 100 5.0-6.1 4090/1.8=75, ~4096=69...(22)
HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.3-5.5
HB3 PRO 58 - HB3 LEU 396 far 0 65 0 - 6.5-7.5
QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.6-7.2
HB2 GLU 125 - HB3 LEU 96 far 0 97 0 - 9.5-15.8
Violated in 0 structures by 0.00 A.
Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A):
2 out of 6 assignments used, quality = 0.99:
* HB3 LEU 96 + QD1 LEU 96 OK 95 100 100 95 2.5-2.6 3.2=72, 1187/1188=24...(15)
QG2 ILE 100 + QD1 LEU 96 OK 90 90 100 100 1.7-2.1 1609=84, 3465/2.1=46...(30)
QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 3.7-4.3
QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 3.7-4.3
QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.6-6.0
QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.8-7.2
Violated in 0 structures by 0.00 A.
Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A):
1 out of 2 assignments used, quality = 0.94:
* QD2 LEU 93 + QD1 LEU 96 OK 94 100 100 94 1.7-2.2 881/3332=39, 2.1/3265=28...(16)
QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 5.6-6.6
Violated in 0 structures by 0.00 A.
Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A):
1 out of 2 assignments used, quality = 1.00:
* QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.6-1.9 3951=99, 3949/2.1=67...(16)
QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.9-9.3
Violated in 0 structures by 0.00 A.
Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.11 A):
2 out of 3 assignments used, quality = 0.99:
* QB ALA 115 + QD1 LEU 96 OK 97 98 100 99 2.6-3.1 1679=79, 180/165=59...(9)
HB3 LEU 93 + QD1 LEU 96 OK 65 65 100 100 3.1-4.1 3.2/3318=76, 3.0/3332=73...(10)
HG LEU 62 - QD1 LEU 396 far 0 100 0 - 7.1-7.6
Violated in 0 structures by 0.00 A.
Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A):
1 out of 5 assignments used, quality = 1.00:
* HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.0-2.2 3.2=100
HG12 ILE 100 - QD1 LEU 96 far 0 63 0 - 4.6-5.0
HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.6-7.8
QB ALA 117 - QD1 LEU 96 far 0 65 0 - 7.1-7.5
QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.7-9.2
Violated in 0 structures by 0.00 A.
Peak 3322 from c13no.peaks (1.88, 0.54, 26.34 ppm; 3.33 A):
1 out of 5 assignments used, quality = 1.00:
* HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100
HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.8-7.8
QB ALA 61 - QD1 LEU 396 far 0 92 0 - 5.8-6.3
HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 6.4-6.8
QB ARG 66 - QD1 LEU 396 far 0 89 0 - 10.0-11.0
Violated in 0 structures by 0.00 A.
Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 4.18 A increased from 3.72 A):
3 out of 6 assignments used, quality = 1.00:
* HB2 GLN 101 + QD1 LEU 96 OK 98 98 100 100 3.6-4.0 3506=73, 3.0/3331=70...(30)
HG3 GLN 101 + QD1 LEU 96 OK 75 100 75 100 3.9-4.9 1.8/3324=77...(23)
HB3 PRO 58 + QD1 LEU 396 OK 31 65 50 96 4.2-5.0 1747/2.1=64, 232/239=50...(7)
HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 7.0-7.1
QB GLU 99 - QD1 LEU 96 far 0 100 0 - 7.3-7.6
HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 10.0-13.7
Violated in 0 structures by 0.00 A.
Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A):
1 out of 4 assignments used, quality = 0.99:
* HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.9-3.4 3503=92, 4096/3.2=64...(23)
HB2 PRO 58 - QD1 LEU 396 far 0 71 0 - 5.1-5.7
QG GLU 99 - QD1 LEU 96 far 0 57 0 - 6.2-6.8
HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 8.8-9.2
Violated in 0 structures by 0.00 A.
Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 5.38 A increased from 4.79 A):
1 out of 4 assignments used, quality = 1.00:
* HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 5.0-5.3 3376=100, 3327/2.1=98...(22)
QD ARG 103 - QD1 LEU 96 far 2 97 3 - 4.1-7.5
QD ARG 124 - QD1 LEU 96 far 0 96 0 - 8.3-12.0
HB2 PHE 50 - QD1 LEU 396 far 0 68 0 - 9.0-10.4
Violated in 0 structures by 0.00 A.
Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.82 A):
2 out of 5 assignments used, quality = 1.00:
* HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.7-3.1 3.2=100
HG12 ILE 100 + QD2 LEU 96 OK 47 63 75 100 3.3-5.3 3.2/3465=64, 2.1/3472=59...(23)
HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.5-9.1
QB ALA 117 - QD2 LEU 96 far 0 65 0 - 7.2-8.0
QB ALA 63 - QD2 LEU 396 far 0 100 0 - 9.0-9.5
Violated in 0 structures by 0.00 A.
Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A):
1 out of 4 assignments used, quality = 1.00:
* HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 3.2-3.6 3414=89, 1.8/1751=82...(20)
QD ARG 103 - QD2 LEU 96 far 0 97 0 - 4.7-9.3
HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 7.1-9.4
QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.0-10.4
Violated in 0 structures by 0.00 A.
Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A):
2 out of 3 assignments used, quality = 0.96:
* HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.6-3.0 3.0=100
HG12 ILE 100 + HG LEU 96 OK 21 83 25 100 4.1-7.1 ~3472=50, ~1609=48...(16)
HB3 LEU 122 - HG LEU 96 far 0 96 0 - 7.2-11.1
Violated in 0 structures by 0.00 A.
Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A):
2 out of 6 assignments used, quality = 1.00:
* HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100
QG2 ILE 100 + HG LEU 96 OK 73 73 100 100 1.8-4.0 1609/2.1=71, 3465/2.1=68...(18)
QD1 LEU 93 - HG LEU 96 far 0 97 0 - 5.7-7.0
QD1 LEU 118 - HG LEU 96 far 0 99 0 - 5.8-7.1
QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.7-9.7
QD2 LEU 118 - HG LEU 96 far 0 98 0 - 8.0-8.9
Violated in 0 structures by 0.00 A.
Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.80 A increased from 4.26 A):
2 out of 4 assignments used, quality = 0.99:
* HA LEU 93 + HG LEU 96 OK 98 98 100 100 2.5-4.7 3332/2.1=96, 3260/2.1=74...(11)
HA2 GLY 94 + HG LEU 96 OK 60 100 63 97 5.2-7.5 ~1181=41, ~1113=39...(11)
HA3 GLY 94 - HG LEU 96 far 0 65 0 - 5.9-8.4
HA LEU 62 - HG LEU 396 far 0 83 0 - 8.8-10.7
Violated in 0 structures by 0.00 A.
Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A):
1 out of 1 assignment used, quality = 1.00:
* HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.3-2.7 3500=90, 3509/3.2=49...(29)
Violated in 0 structures by 0.00 A.
Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A):
1 out of 3 assignments used, quality = 0.99:
* HA LEU 93 + QD1 LEU 96 OK 99 100 100 99 1.9-2.0 3261=76, 881/3318=53...(15)
HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 4.5-5.3
HA LEU 62 - QD1 LEU 396 far 0 65 0 - 8.2-8.5
Violated in 0 structures by 0.00 A.
Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A):
1 out of 3 assignments used, quality = 0.99:
* HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 3.8-4.9 4096/1.8=98, 3503/3.2=83...(21)
QG GLU 99 - HB3 LEU 96 lone 0 57 58 1 5.4-6.3
HB2 PRO 58 - HB3 LEU 396 far 0 71 0 - 8.0-8.9
Violated in 0 structures by 0.00 A.
Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 3.1-3.7 4.6=100
QD ARG 103 - HB3 LEU 96 far 2 97 3 - 5.0-9.0
QD ARG 124 - HB3 LEU 96 far 0 96 0 - 8.7-13.2
Violated in 0 structures by 0.00 A.
Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A):
1 out of 2 assignments used, quality = 0.98:
* HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 2.9-3.8 3509/1.8=97, 3331/3.2=86...(26)
HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.8-11.2
Violated in 0 structures by 0.00 A.
Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A):
1 out of 4 assignments used, quality = 0.68:
HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 1.7-2.3 4.6=100
! HA3 GLY 94 - HB3 LEU 96 far 0 100 0 - 7.2-7.8
HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.5-8.0
HD3 PRO 58 - HB3 LEU 396 far 0 76 0 - 9.4-10.6
Violated in 0 structures by 0.00 A.
Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.63 A):
1 out of 3 assignments used, quality = 0.99:
* HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 2.9-3.3 3503/3.2=72, 4096=70...(22)
QG GLU 99 - HB2 LEU 96 far 0 57 0 - 6.3-7.9
HB2 PRO 58 - HB2 LEU 396 far 0 71 0 - 8.5-8.9
Violated in 0 structures by 0.00 A.
Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A):
1 out of 3 assignments used, quality = 0.97:
* HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 4.4-4.8 4.6=100
QD ARG 103 - HB2 LEU 96 far 0 85 0 - 5.8-9.7
QD ARG 124 - HB2 LEU 96 far 0 100 0 - 9.7-14.6
Violated in 0 structures by 0.00 A.
Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A):
1 out of 2 assignments used, quality = 0.98:
* HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.7-3.1 3509=97, 3331/3.2=79...(27)
HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 9.4-10.4
Violated in 0 structures by 0.00 A.
Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 5.00 A increased from 4.71 A):
1 out of 3 assignments used, quality = 0.64:
HA2 GLY 94 + HB2 LEU 96 OK 64 65 100 97 4.5-4.8 456/1206=50, ~1181=36...(11)
! HA3 GLY 94 - HB2 LEU 96 far 0 100 0 - 5.6-6.2
HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.7-8.0
Violated in 0 structures by 0.00 A.
Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A):
1 out of 4 assignments used, quality = 0.85:
* HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.4-2.5 3.8=100
HA3 GLY 94 - HA LEU 96 far 0 97 0 - 7.1-7.3
HD3 PRO 58 - HA LEU 396 far 0 90 0 - 9.4-9.7
HA VAL 104 - HA LEU 96 far 0 100 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A):
1 out of 3 assignments used, quality = 0.97:
* HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.3-2.4 3.8=100
QD ARG 103 - HA LEU 96 far 0 85 0 - 7.1-11.1
QD ARG 124 - HA LEU 96 far 0 100 0 - 9.1-14.1
Violated in 0 structures by 0.00 A.
Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A):
1 out of 1 assignment used, quality = 0.87:
QB TYR 52 + HA LEU 396 OK 87 87 100 100 2.1-2.3 8179/931=73, 2.3/8344=73...(8)
Violated in 0 structures by 0.00 A.
Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A):
2 out of 5 assignments used, quality = 1.00:
* HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.5-4.6 3408=100, 2.3/3383=90...(10)
QG GLU 54 + HA LEU 396 OK 41 83 88 57 5.0-5.4 2191/8344=40, 3380/3.8=28
HB VAL 119 - HA LEU 96 far 0 93 0 - 5.4-7.2
HG2 PRO 58 - HA LEU 396 far 0 76 0 - 8.3-8.6
QG GLU 125 - HA LEU 96 far 0 83 0 - 9.1-15.6
Violated in 0 structures by 0.00 A.
Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.89 A increased from 4.61 A):
2 out of 6 assignments used, quality = 1.00:
* HB2 GLN 101 + HA LEU 96 OK 99 99 100 100 4.6-4.9 4062/4.1=59...(20)
HB3 PRO 97 + HA LEU 96 OK 62 63 100 98 4.8-4.9 3.0/3383=84, 2.3/3408=78...(6)
HB3 PRO 58 - HA LEU 396 far 0 96 0 - 6.6-6.9
HG3 GLN 101 - HA LEU 96 far 0 97 0 - 6.9-7.3
QB GLU 99 - HA LEU 96 far 0 89 0 - 7.6-8.4
HB2 GLU 125 - HA LEU 96 far 0 100 0 - 9.7-17.0
Violated in 0 structures by 0.00 A.
Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.76 A increased from 3.53 A):
2 out of 3 assignments used, quality = 1.00:
H LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.4-3.6 1189=94, 1188/2.1=69...(18)
* QD PHE 92 + QD2 LEU 96 OK 94 95 100 100 3.1-3.8 2.2/167=60, 148/2.1=57...(14)
HE22 GLN 59 - QD2 LEU 396 far 0 89 0 - 7.1-8.1
Violated in 0 structures by 0.00 A.
Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A):
1 out of 3 assignments used, quality = 1.00:
* QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 2.5-2.9 167=100, 165/2.1=82...(16)
QD PHE 50 - QD2 LEU 396 far 0 78 0 - 5.3-6.6
HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 8.6-9.9
Violated in 0 structures by 0.00 A.
Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 5.20 A increased from 4.89 A):
2 out of 6 assignments used, quality = 1.00:
HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 4.7-5.6 1201/2.1=84, 1198/3.2=79...(16)
* H ALA 95 + QD2 LEU 96 OK 95 95 100 100 3.7-5.1 1112=94, 3.0/3311=82...(11)
H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.5-8.2
H GLY 57 - QD2 LEU 396 far 0 97 0 - 6.7-7.2
HE21 GLN 59 - QD2 LEU 396 far 0 98 0 - 7.1-8.2
HE21 GLN 64 - QD2 LEU 396 far 0 71 0 - 9.5-10.9
Violated in 0 structures by 0.00 A.
Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.50 A increased from 5.26 A):
1 out of 2 assignments used, quality = 0.99:
* H VAL 119 + QD2 LEU 96 OK 99 99 100 100 4.4-5.9 3969/3949=98, 1315=98...(9)
H GLN 91 - QD2 LEU 96 far 0 99 0 - 7.4-8.8
Violated in 4 structures by 0.07 A.
Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A):
1 out of 5 assignments used, quality = 0.99:
* H GLN 101 + QD2 LEU 96 OK 99 99 100 100 4.5-5.0 1140/2.1=92, 1141=91...(23)
H ALA 116 - QD2 LEU 96 poor 17 92 23 81 5.7-6.4 964/167=56, 980/1753=40
H GLN 59 - QD2 LEU 396 far 0 100 0 - 6.3-6.8
H LEU 89 - QD2 LEU 96 far 0 89 0 - 8.8-10.0
H GLY 127 - QD2 LEU 96 far 0 100 0 - 9.4-16.0
Violated in 0 structures by 0.00 A.
Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A):
2 out of 4 assignments used, quality = 1.00:
* QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 3.6-4.1 148=71, 2.2/165=65...(19)
H LEU 96 + QD1 LEU 96 OK 96 96 100 100 3.0-3.4 1188=90, 1189/2.1=63...(22)
HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.2-7.1
HE22 GLN 59 - QD1 LEU 396 far 0 98 0 - 7.8-8.4
Violated in 0 structures by 0.00 A.
Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A):
1 out of 3 assignments used, quality = 0.97:
* QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 2.6-3.4 165=96, 2.2/148=77...(17)
QD PHE 50 - QD1 LEU 396 far 0 93 0 - 7.3-7.6
HD2 HIS 51 - QD1 LEU 396 far 0 100 0 - 9.7-11.5
Violated in 0 structures by 0.00 A.
Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 5.07 A increased from 4.77 A):
2 out of 5 assignments used, quality = 1.00:
* HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 3.3-4.9 1201=100, 1198/3.2=77...(20)
H ALA 95 + QD1 LEU 96 OK 100 100 100 100 4.2-4.9 445/1188=85, 1113=80...(14)
H LEU 122 - QD1 LEU 96 far 0 68 0 - 7.0-7.6
HE21 GLN 59 - QD1 LEU 396 far 0 100 0 - 8.0-8.8
H GLY 57 - QD1 LEU 396 far 0 100 0 - 9.0-9.6
Violated in 0 structures by 0.00 A.
Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A):
1 out of 4 assignments used, quality = 0.87:
* H VAL 104 + QD1 LEU 96 OK 87 87 100 100 3.9-4.3 3.3/3591=91, 725=83...(11)
H ALA 115 - QD1 LEU 96 far 0 100 0 - 5.7-6.1
H GLY 121 - QD1 LEU 96 far 0 87 0 - 7.3-7.8
H GLY 128 - QD1 LEU 96 far 0 99 0 - 9.2-18.3
Violated in 0 structures by 0.00 A.
Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A):
1 out of 2 assignments used, quality = 0.97:
* H LEU 93 + QD1 LEU 96 OK 97 97 100 100 4.2-4.5 3.0/3332=93, 768=83...(13)
H LEU 62 - QD1 LEU 396 far 0 100 0 - 7.9-8.4
Violated in 0 structures by 0.00 A.
Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A):
1 out of 4 assignments used, quality = 0.99:
* H GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.8-3.9 1140=99, 2.9/3331=84...(26)
H ALA 116 - QD1 LEU 96 far 0 92 0 - 5.4-5.8
H GLN 59 - QD1 LEU 396 far 0 100 0 - 7.5-8.2
H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.5-8.8
Violated in 0 structures by 0.00 A.
Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.32 A increased from 5.01 A):
1 out of 2 assignments used, quality = 0.98:
* H GLN 105 + QD1 LEU 96 OK 98 98 100 100 4.9-5.2 1220=97, 1219/3591=94...(9)
H GLU 60 - QD1 LEU 396 far 0 97 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 3360 from c13no.peaks (6.93, 1.87, 25.04 ppm; 4.31 A increased from 3.83 A):
2 out of 3 assignments used, quality = 1.00:
* H LEU 96 + HG LEU 96 OK 100 100 100 100 2.0-4.2 1185=100, 1188/2.1=84...(13)
QD PHE 92 + HG LEU 96 OK 66 89 75 100 4.1-5.8 148/2.1=68, 153/2.1=60...(11)
HE22 GLN 59 - HG LEU 396 far 0 81 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 5.50 A increased from 4.98 A):
2 out of 5 assignments used, quality = 1.00:
HE21 GLN 101 + HG LEU 96 OK 99 99 100 100 3.9-6.0 1201/2.1=89, 1198/3.0=87...(11)
H ALA 95 + HG LEU 96 OK 71 95 75 100 3.6-6.5 1113/2.1=85, 445/1185=82...(9)
H LEU 122 - HG LEU 96 far 0 87 0 - 7.8-10.4
H GLY 57 - HG LEU 396 far 0 97 0 - 9.2-10.2
HE21 GLN 59 - HG LEU 396 far 0 98 0 - 9.6-11.0
Violated in 4 structures by 0.01 A.
Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.5-3.6 4.1=100
QD PHE 92 - HB3 LEU 96 far 0 95 0 - 6.5-6.9
Violated in 0 structures by 0.00 A.
Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.2-2.6 4.1=100
QD PHE 92 - HB2 LEU 96 far 0 95 0 - 5.7-6.5
Violated in 0 structures by 0.00 A.
Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A):
2 out of 3 assignments used, quality = 1.00:
HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 2.0-3.4 1198=93, 1200/1.8=86...(16)
H ALA 95 + HB2 LEU 96 OK 100 100 100 100 4.4-4.9 445/4.1=81, 1113/3.2=70...(9)
H LEU 122 - HB2 LEU 96 far 0 68 0 - 9.9-10.8
Violated in 0 structures by 0.00 A.
Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A):
1 out of 2 assignments used, quality = 0.98:
* H GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.9-3.7 2.9/3509=90, 1140/3.2=80...(17)
H ALA 116 - HB2 LEU 96 far 0 100 0 - 9.2-9.8
Violated in 0 structures by 0.00 A.
Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.38 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-2.9 3.0=100
QD PHE 92 - HA LEU 96 far 0 95 0 - 5.9-6.2
Violated in 0 structures by 0.00 A.
Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.32 A):
1 out of 2 assignments used, quality = 0.89:
* H GLN 101 + HA LEU 96 OK 89 89 100 100 4.6-5.0 1137/3.0=82, 1140/4.1=62...(12)
H GLY 127 - HA LEU 96 far 0 73 0 - 9.8-20.7
Violated in 0 structures by 0.00 A.
Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A):
0 out of 3 assignments used, quality = 0.00:
H GLY 94 - HA LEU 96 far 0 100 0 - 6.9-7.1
H ARG 123 - HA LEU 96 far 0 73 0 - 8.6-9.9
H ALA 61 - HA LEU 396 far 0 98 0 - 9.4-9.8
Violated in 20 structures by 1.16 A.
Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A):
0 out of 2 assignments used, quality = 0.00:
H LEU 93 - HA LEU 96 far 0 71 0 - 7.3-7.6
H ALA 102 - HA LEU 96 far 0 65 0 - 7.5-7.9
Violated in 20 structures by 1.31 A.
Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100
Violated in 0 structures by 0.00 A.
Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A):
1 out of 1 assignment used, quality = 1.00:
* HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.07 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.0 3.0=100
QD ARG 124 - HB3 PRO 97 far 0 97 0 - 6.8-14.4
QD ARG 103 - HB3 PRO 97 far 0 95 0 - 7.9-10.8
Violated in 0 structures by 0.00 A.
Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A):
3 out of 4 assignments used, quality = 1.00:
QG2 ILE 100 + HD3 PRO 97 OK 100 100 100 100 4.0-4.2 1614=65, 3.2/2728=55...(30)
* HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 100 3.1-3.7 3.0/3383=52, 4.6=48...(22)
QD1 ILE 100 + HD3 PRO 97 OK 72 73 98 100 2.7-3.0 2728=73, 3405/2.3=58...(23)
QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 8.8-9.6
Violated in 0 structures by 0.00 A.
Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A):
1 out of 2 assignments used, quality = 1.00:
* HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 2.2-4.2 2.1/2731=87, 3481=84...(26)
HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 6.8-9.0
Violated in 0 structures by 0.00 A.
Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 5.23 A increased from 4.92 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 5.0-5.3 2.1/3327=97, 3325=92...(20)
Violated in 1 structures by 0.00 A.
Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.88 A increased from 4.34 A):
2 out of 3 assignments used, quality = 1.00:
HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 3.2-5.3 2.1/2728=98, 3375/1.8=88...(23)
* HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 4.4-4.8 4.6=100
HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 8.0-10.4
Violated in 0 structures by 0.00 A.
Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A):
1 out of 5 assignments used, quality = 1.00:
* HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 3.4-3.5 3459=92, 2.1/1614=73...(25)
HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 5.5-8.7
HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 8.0-8.5
HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 9.6-9.9
HB3 ARG 124 - HD3 PRO 97 far 0 87 0 - 9.6-14.2
Violated in 0 structures by 0.00 A.
Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.82 A):
1 out of 6 assignments used, quality = 0.92:
* HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.3 2.3=100
HB2 GLN 101 - HD3 PRO 97 far 0 63 0 - 5.4-5.6
HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 7.4-15.8
HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 7.5-7.9
HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.8-7.8
QG PRO 126 - HD3 PRO 97 far 0 89 0 - 9.1-17.1
Violated in 0 structures by 0.00 A.
Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A):
2 out of 6 assignments used, quality = 1.00:
* HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 3.0-3.0 2.3=100
QG GLU 54 + HD3 PRO 397 OK 69 87 100 80 3.7-4.1 243/241=39, 2190/228=37...(5)
HB VAL 119 - HD3 PRO 97 far 0 96 0 - 5.6-7.8
QG GLU 125 - HD3 PRO 97 far 0 78 0 - 7.0-14.7
HG2 PRO 58 - HD3 PRO 397 far 0 81 0 - 8.8-9.1
HB2 PRO 126 - HD3 PRO 97 far 0 57 0 - 9.4-19.6
Violated in 0 structures by 0.00 A.
Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 5.00 A):
1 out of 1 assignment used, quality = 0.99:
* HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 3.9-3.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.01 A):
1 out of 1 assignment used, quality = 0.89:
QB TYR 52 + HD3 PRO 397 OK 89 89 100 100 2.8-3.4 2.3/241=95, ~40=79...(13)
Violated in 0 structures by 0.00 A.
Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A):
1 out of 1 assignment used, quality = 0.99:
* HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.3-2.4 3.8=99, 931/3327=48...(11)
Violated in 0 structures by 0.00 A.
Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 4.10 A increased from 3.65 A):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100
Violated in 0 structures by 0.00 A.
Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A):
3 out of 4 assignments used, quality = 1.00:
QG2 ILE 100 + HG2 PRO 97 OK 100 100 100 100 3.6-3.7 1614/2.3=51, 3.2/2726=37...(27)
HB3 LEU 96 + HG2 PRO 97 OK 89 90 100 98 3.6-3.9 3.0/3408=37, 3.2/3411=26...(18)
QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 1.9-2.0 3405/1.8=63, 2726=51...(24)
QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.3-9.0
Violated in 0 structures by 0.00 A.
Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.26 A increased from 4.01 A):
2 out of 3 assignments used, quality = 1.00:
* HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 2.4-4.0 3375/2.3=67, 2.1/2726=63...(24)
HB2 LEU 96 + HG2 PRO 97 OK 21 65 33 100 4.8-5.6 3.0/3408=54, 3.2/3411=41...(19)
HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 6.1-8.4
Violated in 0 structures by 0.00 A.
Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A):
1 out of 5 assignments used, quality = 0.98:
* HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100
HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.4-6.6
QG PRO 126 - HG2 PRO 97 far 0 76 0 - 8.8-16.0
HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 8.9-9.3
QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.42 A):
1 out of 1 assignment used, quality = 1.00:
* HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100
Violated in 0 structures by 0.00 A.
Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.0-3.0 2.3=100
QD ARG 103 - HG2 PRO 97 far 0 95 0 - 5.3-8.3
QD ARG 124 - HG2 PRO 97 far 0 97 0 - 6.4-12.7
Violated in 0 structures by 0.00 A.
Peak 3390 from c13no.peaks (2.28, 2.58, 31.19 ppm; 3.27 A):
1 out of 5 assignments used, quality = 1.00:
* HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100
QG GLU 125 - HB2 PRO 97 far 0 78 0 - 5.4-15.5
QG GLU 54 - HB2 PRO 397 far 0 87 0 - 5.9-6.5
HB VAL 119 - HB2 PRO 97 far 0 96 0 - 8.1-10.5
HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 9.1-20.4
Violated in 0 structures by 0.00 A.
Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100
QB GLU 99 - HB2 PRO 97 poor 17 98 43 41 3.1-4.0 3453/246=15, ~1190=10...(7)
HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.4-5.6
HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 5.7-16.5
QB GLU 54 - HB2 PRO 397 far 0 85 0 - 7.7-8.3
HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 8.2-8.3
Violated in 0 structures by 0.00 A.
Peak 3392 from c13no.peaks (2.09, 2.58, 31.19 ppm; 2.92 A):
1 out of 3 assignments used, quality = 0.98:
* HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.7-2.7 2.3=100
HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 4.3-4.5
QG PRO 126 - HB2 PRO 97 far 0 76 0 - 8.0-17.5
Violated in 0 structures by 0.00 A.
Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.36 A increased from 4.10 A):
1 out of 3 assignments used, quality = 0.87:
* HB ILE 100 + HB2 PRO 97 OK 87 87 100 100 4.0-4.2 3.2/3396=63, 3459/3.0=55...(23)
HG2 ARG 123 - HB2 PRO 97 far 0 71 0 - 7.5-10.8
HB3 ARG 124 - HB2 PRO 97 far 0 100 0 - 8.0-14.9
Violated in 1 structures by 0.00 A.
Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A):
0 out of 1 assignment used, quality = 0.00:
QB ALA 95 - HB2 PRO 97 far 0 93 0 - 8.1-8.3
Violated in 20 structures by 3.86 A.
Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 5.50 A increased from 4.74 A):
1 out of 1 assignment used, quality = 1.00:
* HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.7-5.6 2.1/3396=98, 3.0/3393=87...(23)
Violated in 7 structures by 0.01 A.
Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A):
1 out of 5 assignments used, quality = 0.97:
* QD1 ILE 100 + HB2 PRO 97 OK 97 100 98 100 3.4-3.6 2727=78, 2728/3.0=75...(23)
QG2 ILE 100 - HB2 PRO 97 far 0 89 0 - 5.4-5.5
QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 6.4-9.2
QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 7.0-7.4
QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 7.4-8.7
Violated in 1 structures by 0.05 A.
Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100
QD ARG 124 - HB2 PRO 97 far 0 97 0 - 6.8-14.3
QD ARG 103 - HB2 PRO 97 far 0 95 0 - 7.1-9.4
Violated in 0 structures by 0.00 A.
Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A):
2 out of 5 assignments used, quality = 1.00:
HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 4.0-4.0 3.0=100
* HD3 PRO 98 + HB2 PRO 97 OK 87 90 100 96 3.2-3.3 3447/2.3=65, 4.2=63...(6)
QA GLY 128 - HB2 PRO 97 far 0 85 0 - 6.5-20.9
HD2 PRO 126 - HB2 PRO 97 far 0 100 0 - 8.1-18.1
HA GLU 54 - HB2 PRO 397 far 0 96 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A):
2 out of 5 assignments used, quality = 1.00:
* HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100
HD3 PRO 98 + HB3 PRO 97 OK 88 90 100 97 3.5-3.7 4.2=69, 3447/2.3=68...(6)
QA GLY 128 - HB3 PRO 97 far 0 85 0 - 5.1-21.5
HD2 PRO 126 - HB3 PRO 97 far 0 100 0 - 7.9-18.4
HA GLU 54 - HB3 PRO 397 far 0 96 0 - 8.4-8.9
Violated in 0 structures by 0.00 A.
Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100
Violated in 0 structures by 0.00 A.
Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100
HB2 PRO 97 - HG3 PRO 98 far 0 99 0 - 4.3-4.5
HD3 ARG 44 - HG2 PRO 109 far 0 66 0 - 6.1-9.1
Violated in 0 structures by 0.00 A.
Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A):
1 out of 6 assignments used, quality = 1.00:
* HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100
QD ARG 124 - HG3 PRO 97 far 0 89 0 - 5.5-12.4
QD ARG 103 - HG3 PRO 97 far 0 99 0 - 6.4-9.7
HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.8-7.8
QD ARG 103 - HG2 PRO 109 far 0 98 0 - 9.2-11.1
QD ARG 124 - HG3 PRO 98 far 0 85 0 - 9.5-18.0
Violated in 0 structures by 0.00 A.
Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A):
2 out of 2 assignments used, quality = 1.00:
* HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100
HA PRO 97 + HG3 PRO 98 OK 98 98 100 100 4.6-4.7 3447/2.3=88, 3446/2.3=88...(6)
Violated in 0 structures by 0.00 A.
Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A):
2 out of 12 assignments used, quality = 1.00:
* HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100
HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100
HA VAL 104 - HG2 PRO 109 far 0 76 0 - 4.6-6.6
HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.6-6.3
HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.5-5.7
QA GLY 128 - HG3 PRO 97 far 0 85 0 - 6.4-19.7
HA GLU 54 - HG3 PRO 397 far 0 96 0 - 6.8-7.5
HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.9-7.8
QA GLY 128 - HG3 PRO 98 far 0 81 0 - 7.5-23.6
HD2 PRO 126 - HG3 PRO 97 far 0 100 0 - 7.7-16.2
HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 8.0-8.0
HA GLU 113 - HG2 PRO 109 far 0 79 0 - 8.3-8.9
Violated in 0 structures by 0.00 A.
Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.23 A):
1 out of 14 assignments used, quality = 0.73:
QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 99 1.9-1.9 2728/2.3=42, 2731/2.3=38...(24)
QD2 LEU 118 - HG2 PRO 109 poor 20 95 23 93 3.5-5.4 3689/2.3=42, 3939/2.3=27...(17)
! QD1 LEU 118 - HG2 PRO 109 poor 14 61 23 - 2.5-4.6
QG2 ILE 100 - HG3 PRO 97 far 0 100 0 - 4.3-4.4
HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 4.4-4.9
QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 6.7-8.2
QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 7.1-7.3
QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 8.1-9.8
QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 8.2-8.6
HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.5-8.9
QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.5-8.7
HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 8.9-10.7
QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 9.2-9.9
QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 10.0-11.8
Violated in 1 structures by 0.03 A.
Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A):
1 out of 6 assignments used, quality = 0.99:
* HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-2.3 2.3=100
HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 5.2-5.3
QA GLY 128 - HG2 PRO 97 far 0 68 0 - 7.2-19.6
HA GLU 54 - HG2 PRO 397 far 0 85 0 - 8.1-8.8
HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 8.7-16.4
HA VAL 104 - HG2 PRO 97 far 0 92 0 - 9.4-9.7
Violated in 0 structures by 0.00 A.
Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 4.66 A increased from 3.73 A):
1 out of 2 assignments used, quality = 0.99:
HA LEU 96 + HG2 PRO 97 OK 99 100 100 99 4.5-4.6 3383/2.3=87, 3344=67...(10)
HD2 PRO 58 - HG2 PRO 397 far 0 68 0 - 9.1-9.5
Violated in 0 structures by 0.00 A.
Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100
Violated in 0 structures by 0.00 A.
Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.41 A increased from 5.10 A):
1 out of 3 assignments used, quality = 0.99:
* QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 4.5-5.3 1751/2.3=98, 3327/2.3=97...(14)
QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 6.7-8.3
QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 9.4-9.5
Violated in 0 structures by 0.00 A.
Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.47 A increased from 4.86 A):
1 out of 1 assignment used, quality = 0.99:
* QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 4.3-5.3 1751/2.3=99, 3327/2.3=97...(17)
Violated in 0 structures by 0.00 A.
Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A):
3 out of 7 assignments used, quality = 1.00:
QG2 ILE 100 + HD2 PRO 97 OK 100 100 100 100 2.6-2.8 1614/1.8=60, 3.2/2731=53...(33)
QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 2.2-2.6 2731=90, 2728/1.8=73...(25)
* HB3 LEU 96 + HD2 PRO 97 OK 73 73 100 100 1.7-2.3 4.6=51, 3.2/1751=49...(23)
QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 4.9-5.3
QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 5.0-8.3
QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 5.6-6.9
QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 9.7-10.1
Violated in 0 structures by 0.00 A.
Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.16 A):
1 out of 1 assignment used, quality = 0.99:
* QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 2.4-3.4 1751=93, 3327/1.8=80...(22)
Violated in 0 structures by 0.00 A.
Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.15 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.2-3.6 3327=100, 1751/1.8=86...(19)
Violated in 0 structures by 0.00 A.
Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A):
1 out of 1 assignment used, quality = 0.96:
* QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 3.9-4.1 2.1/3413=96, ~3327=77...(18)
Violated in 0 structures by 0.00 A.
Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A):
1 out of 2 assignments used, quality = 0.98:
* H ILE 100 + HB2 PRO 97 OK 98 98 100 100 3.1-3.1 3418/2.3=83, 245/3.0=77...(8)
H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.5-7.6
Violated in 0 structures by 0.00 A.
Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A):
0 out of 1 assignment used, quality = 0.00:
H GLU 125 - HB2 PRO 97 far 0 100 0 - 7.3-15.0
Violated in 20 structures by 6.92 A.
Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A):
1 out of 6 assignments used, quality = 0.99:
* H ILE 100 + HG3 PRO 97 OK 99 100 100 99 3.5-3.6 245/2.3=78, 246/2.3=75...(5)
H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.3-6.5
H ARG 103 - HG3 PRO 97 far 0 99 0 - 8.0-8.1
HZ2 TRP 72 - HG2 PRO 109 far 0 99 0 - 8.7-10.6
H ARG 103 - HG2 PRO 109 far 0 97 0 - 8.9-10.4
H ARG 103 - HG3 PRO 98 far 0 96 0 - 9.5-9.7
Violated in 0 structures by 0.00 A.
Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A):
1 out of 2 assignments used, quality = 0.98:
* H ILE 100 + HG2 PRO 97 OK 98 98 100 100 1.8-1.9 3418/1.8=93, 245/2.3=88...(7)
H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.3-6.4
Violated in 0 structures by 0.00 A.
Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.29 A):
1 out of 1 assignment used, quality = 0.96:
QE TYR 52 + HD3 PRO 397 OK 96 96 100 100 3.1-3.7 2.2/241=98, 228=91...(19)
Violated in 0 structures by 0.00 A.
Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.76 A):
1 out of 1 assignment used, quality = 0.92:
QD TYR 52 + HD3 PRO 397 OK 92 92 100 100 1.8-1.9 8343/1.8=93, 241=91...(20)
Violated in 0 structures by 0.00 A.
Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.38 A increased from 5.06 A):
1 out of 3 assignments used, quality = 0.81:
* H LEU 96 + HD3 PRO 97 OK 81 81 100 100 5.0-5.1 4.8=100
HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 7.6-8.2
QD PHE 92 - HD3 PRO 97 far 0 100 0 - 7.7-8.0
Violated in 0 structures by 0.00 A.
Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.79 A):
1 out of 1 assignment used, quality = 0.87:
QE TYR 52 + HD2 PRO 397 OK 87 87 100 100 3.3-3.4 2.2/40=98, 228/1.8=79...(15)
Violated in 0 structures by 0.00 A.
Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.78 A):
1 out of 1 assignment used, quality = 0.81:
QD TYR 52 + HD2 PRO 397 OK 81 81 100 100 2.2-2.7 40=81, 241/1.8=79...(18)
Violated in 0 structures by 0.00 A.
Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A):
1 out of 3 assignments used, quality = 0.99:
* H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.7-4.8 4.8=100
QD PHE 92 - HD2 PRO 97 far 0 98 0 - 7.4-7.7
HE22 GLN 107 - HD2 PRO 97 far 0 65 0 - 9.5-10.3
Violated in 0 structures by 0.00 A.
Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.50 A increased from 5.08 A):
1 out of 4 assignments used, quality = 0.98:
* HE21 GLN 101 + HD2 PRO 97 OK 98 99 100 98 4.6-5.8 1198/4.6=68, 1200/4.6=61...(6)
H ALA 95 - HD2 PRO 97 far 0 93 0 - 7.0-7.3
H LEU 122 - HD2 PRO 97 far 0 89 0 - 8.4-9.2
H GLY 57 - HD2 PRO 397 far 0 96 0 - 9.6-10.0
Violated in 20 structures by 0.23 A.
Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A):
1 out of 1 assignment used, quality = 0.99:
QE TYR 52 + HG2 PRO 397 OK 99 99 100 100 4.6-4.9 228/2.3=88, ~40=74...(12)
Violated in 0 structures by 0.00 A.
Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.67 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A):
0 out of 4 assignments used, quality = 0.00:
H LEU 96 - HG2 PRO 97 far 0 92 0 - 6.7-6.7
HZ PHE 92 - HG2 PRO 97 far 0 63 0 - 8.8-9.3
QD PHE 92 - HG2 PRO 97 far 0 100 0 - 9.4-9.7
HE22 GLN 107 - HG2 PRO 97 far 0 83 0 - 9.6-10.2
Violated in 20 structures by 1.54 A.
Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.04 A):
1 out of 2 assignments used, quality = 0.85:
QD TYR 52 + HG3 PRO 397 OK 85 85 100 100 3.6-3.9 8343/2.3=91, 241/2.3=81...(13)
QD TYR 52 - HG3 PRO 398 far 0 81 0 - 9.3-9.5
Violated in 0 structures by 0.00 A.
Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A):
0 out of 1 assignment used, quality = 0.00:
HA GLN 101 - HA PRO 98 far 0 89 0 - 5.9-6.0
Violated in 20 structures by 1.36 A.
Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A):
1 out of 1 assignment used, quality = 0.99:
* HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.9=98, 3447/3.6=79...(5)
Violated in 0 structures by 0.00 A.
Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 5.11 A increased from 4.81 A):
1 out of 2 assignments used, quality = 0.96:
* H ILE 100 + HA PRO 98 OK 96 99 100 97 4.6-4.8 224/3.6=82, 454/3438=77
H ARG 103 - HA PRO 98 far 0 95 0 - 6.2-6.3
Violated in 0 structures by 0.00 A.
Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 5.50 A increased from 4.94 A):
1 out of 2 assignments used, quality = 0.99:
* HE21 GLN 101 + HA PRO 98 OK 99 99 100 100 4.8-5.9 476=99, 1.7/478=82, 481/3438=55
H ALA 95 - HA PRO 98 far 0 92 0 - 9.3-9.7
Violated in 20 structures by 0.25 A.
Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.75 A):
1 out of 1 assignment used, quality = 0.82:
* H ALA 102 + HA PRO 98 OK 82 93 100 88 3.7-3.8 3.0/3448=64, 467/3438=61, 484=12
Violated in 0 structures by 0.00 A.
Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.54 A increased from 4.03 A):
1 out of 1 assignment used, quality = 0.99:
* H GLN 101 + HA PRO 98 OK 99 100 100 99 4.2-4.4 469=70, 454/3435=54...(7)
Violated in 0 structures by 0.00 A.
Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A):
1 out of 1 assignment used, quality = 0.78:
* H GLU 99 + HA PRO 98 OK 78 78 100 100 3.4-3.4 3.6=100
Violated in 0 structures by 0.00 A.
Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A):
1 out of 1 assignment used, quality = 0.95:
* H GLU 99 + HB2 PRO 98 OK 95 95 100 100 4.3-4.4 4.3=100
Violated in 0 structures by 0.00 A.
Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.60 A):
1 out of 2 assignments used, quality = 0.95:
* H GLU 99 + HB3 PRO 98 OK 95 95 100 100 3.6-3.7 4.3=100
H GLU 99 - HB VAL 104 far 0 65 0 - 9.4-9.9
Violated in 0 structures by 0.00 A.
Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.89 A):
2 out of 4 assignments used, quality = 0.98:
H ILE 100 + HB3 PRO 98 OK 95 99 100 97 5.6-5.8 3435/2.3=84, 224/4.3=79
H ARG 103 + HB VAL 104 OK 65 65 100 100 5.2-5.5 3583/1.9=95, 486/3.9=91...(9)
H ILE 100 - HB VAL 104 far 0 71 0 - 7.4-7.9
H ARG 103 - HB3 PRO 98 far 0 95 0 - 7.6-7.8
Violated in 0 structures by 0.00 A.
Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A):
0 out of 1 assignment used, quality = 0.00:
H LEU 96 - HB2 PRO 98 far 0 73 0 - 9.2-9.3
Violated in 20 structures by 4.28 A.
Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A):
1 out of 1 assignment used, quality = 0.89:
H GLU 99 + HD2 PRO 98 OK 89 95 100 94 2.7-2.8 3445/1.8=78, 1190/3.8=74
Violated in 0 structures by 0.00 A.
Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A):
1 out of 2 assignments used, quality = 0.93:
* H GLU 99 + HD3 PRO 98 OK 93 95 100 98 3.9-3.9 3444/1.8=85, 1190/3.8=76, 465=53
H GLU 99 - HD2 PRO 126 far 0 86 0 - 9.1-18.4
Violated in 0 structures by 0.00 A.
Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A):
1 out of 1 assignment used, quality = 0.97:
* HA PRO 97 + HD2 PRO 98 OK 97 100 100 97 2.6-2.7 3447/1.8=71, 3.8=68...(7)
Violated in 0 structures by 0.00 A.
Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A):
1 out of 1 assignment used, quality = 0.97:
* HA PRO 97 + HD3 PRO 98 OK 97 100 100 97 2.4-2.4 3446/1.8=69, 3.8=65...(7)
Violated in 0 structures by 0.00 A.
Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A):
1 out of 1 assignment used, quality = 0.83:
* QB ALA 102 + HA PRO 98 OK 83 100 100 83 3.9-4.1 3.0/3437=67, 1793/3438=48
Violated in 0 structures by 0.00 A.
Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A):
0 out of 3 assignments used, quality = 0.00:
HB3 LEU 96 - HA PRO 98 far 0 100 0 - 5.9-6.6
QG2 ILE 100 - HA PRO 98 far 0 76 0 - 6.4-6.6
QD1 LEU 93 - HA PRO 98 far 0 96 0 - 9.4-9.6
Violated in 20 structures by 1.01 A.
Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A):
1 out of 2 assignments used, quality = 0.94:
* H ILE 100 + QG GLU 99 OK 94 95 100 100 1.9-2.6 243=88, 3453/2.1=76...(8)
H ARG 103 - QG GLU 99 far 0 87 0 - 4.9-5.6
Violated in 0 structures by 0.00 A.
Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A):
1 out of 1 assignment used, quality = 0.99:
* H GLU 99 + QG GLU 99 OK 99 99 100 100 1.9-3.6 4.3=100
Violated in 0 structures by 0.00 A.
Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.8 3.4=100
Violated in 0 structures by 0.00 A.
Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A):
1 out of 2 assignments used, quality = 1.00:
H ILE 100 + QB GLU 99 OK 100 100 100 100 2.8-3.3 4.0=87, 243/2.1=76...(7)
H ARG 103 - QB GLU 99 far 0 99 0 - 5.5-6.0
Violated in 0 structures by 0.00 A.
Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A):
1 out of 8 assignments used, quality = 1.00:
* QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100
HB3 PRO 97 - QG GLU 99 far 0 95 0 - 3.5-5.7
HB2 GLU 125 - QG GLU 99 far 0 97 0 - 4.3-12.0
HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.7-6.8
QG PRO 126 - QG GLU 99 far 0 83 0 - 6.8-13.7
HG3 GLN 101 - QG GLU 99 far 0 100 0 - 8.0-8.9
HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 8.3-8.9
HB3 PRO 58 - QG GLU 399 far 0 65 0 - 9.8-10.5
Violated in 0 structures by 0.00 A.
Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A):
1 out of 6 assignments used, quality = 0.58:
* HB2 ARG 103 + HA ILE 100 OK 58 60 100 96 3.7-4.0 3.0/3548=60, 3.0/3549=55...(9)
QB ARG 123 - HA ILE 100 far 0 99 0 - 5.3-7.5
HB VAL 104 - HA ILE 100 far 0 100 0 - 5.4-5.9
HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.9-6.0
HB3 PRO 98 - HA ILE 100 far 0 78 0 - 8.0-8.1
HB3 PRO 126 - HA ILE 100 far 0 92 0 - 9.4-16.6
Violated in 0 structures by 0.00 A.
Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 4.62 A increased from 3.89 A):
3 out of 6 assignments used, quality = 1.00:
HB3 PRO 97 + HB ILE 100 OK 99 99 100 100 4.6-4.7 1.8/3393=73, 3.0/3378=71...(21)
QB GLU 99 + HB ILE 100 OK 97 100 98 100 4.7-5.2 3453/235=79, 2.1/3457=74...(11)
HB2 GLN 101 + HB ILE 100 OK 90 90 100 99 4.1-4.4 1612/2.1=79, 4.1/1136=70...(9)
HG3 GLN 101 - HB ILE 100 far 0 96 0 - 6.6-7.0
QB GLU 54 - HB ILE 400 far 0 76 0 - 7.1-7.8
HB2 GLU 125 - HB ILE 100 far 0 87 0 - 7.4-14.2
Violated in 0 structures by 0.00 A.
Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A):
1 out of 3 assignments used, quality = 0.73:
QG GLU 99 + HB ILE 100 OK 73 73 100 100 3.3-4.0 1613/2.1=70, 3477/3.0=68...(8)
QG GLU 125 - HB ILE 100 far 0 97 0 - 7.1-13.0
QB GLN 107 - HB ILE 100 far 0 92 0 - 9.3-9.8
Violated in 0 structures by 0.00 A.
Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.38 A):
1 out of 1 assignment used, quality = 0.99:
* HB2 PRO 97 + HB ILE 100 OK 99 99 100 100 4.0-4.2 3.0/3378=87, 3393=86...(23)
Violated in 0 structures by 0.00 A.
Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 3.4-3.5 3378=100, 1614/2.1=75...(25)
QD ARG 103 - HB ILE 100 far 2 96 3 - 3.9-7.6
QD ARG 124 - HB ILE 100 far 0 97 0 - 6.5-12.0
Violated in 0 structures by 0.00 A.
Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A):
1 out of 1 assignment used, quality = 1.00:
HA GLN 101 + HB ILE 100 OK 100 100 100 100 4.1-4.5 2.9/1136=98...(13)
Violated in 0 structures by 0.00 A.
Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 5.16 A increased from 4.58 A):
1 out of 2 assignments used, quality = 0.97:
* QD ARG 103 + HA ILE 100 OK 97 97 100 100 2.0-5.0 2.5/3548=91, 2.5/3549=89...(9)
HD3 PRO 97 - HA ILE 100 far 0 87 0 - 6.2-6.5
Violated in 0 structures by 0.00 A.
Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.45 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 3.5-4.1 1609/2.1=98, 2.1/3464=71...(20)
Violated in 0 structures by 0.00 A.
Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 3.1-4.4 3465/2.1=97, 2.1/3463=77...(21)
Violated in 0 structures by 0.00 A.
Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 96 + QG2 ILE 100 OK 100 100 100 100 1.9-3.2 2.1/1609=72, 1743=47...(26)
Violated in 0 structures by 0.00 A.
Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A):
1 out of 1 assignment used, quality = 0.99:
* HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A):
2 out of 4 assignments used, quality = 1.00:
* QG2 ILE 100 + HG12 ILE 100 OK 99 100 100 99 2.0-2.2 3.2=70, 3.2/3482=28...(22)
QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100
HB3 LEU 96 - HG12 ILE 100 far 2 87 3 - 3.3-5.2
QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 8.0-8.7
Violated in 0 structures by 0.00 A.
Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 5.20 A increased from 4.62 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + HG12 ILE 100 OK 100 100 100 100 4.6-5.0 1609/3.2=97...(19)
Violated in 0 structures by 0.00 A.
Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 5.29 A increased from 4.98 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 3.3-5.3 3465/3.2=95, 3472/2.1=95...(23)
Violated in 2 structures by 0.00 A.
Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.50 A increased from 5.19 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + HG13 ILE 100 OK 100 100 100 100 5.4-5.7 1609/3.2=99, 3468/1.8=88...(17)
Violated in 16 structures by 0.15 A.
Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.50 A increased from 5.34 A):
1 out of 1 assignment used, quality = 0.75:
* QD2 LEU 96 + HG13 ILE 100 OK 75 100 75 100 4.6-6.3 3465/3.2=97, 3472/2.1=97...(17)
Violated in 4 structures by 0.15 A.
Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 4.26 A increased from 3.41 A):
1 out of 1 assignment used, quality = 1.00:
QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 3.3-4.3 3465/3.2=75...(23)
Violated in 1 structures by 0.00 A.
Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A):
1 out of 2 assignments used, quality = 1.00:
* HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 LEU 122 - HG13 ILE 100 lone 6 96 40 17 2.7-5.2 423/424=7, ~3998=6...(4)
Violated in 0 structures by 0.00 A.
Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 4.38 A increased from 3.89 A):
1 out of 7 assignments used, quality = 0.97:
QB GLU 99 + HG13 ILE 100 OK 97 97 100 100 4.0-4.3 2725/2.1=77, 2.1/3475=71...(11)
HB3 PRO 97 - HG13 ILE 100 far 2 81 3 - 4.4-6.4
HB2 GLN 101 - HG13 ILE 100 far 0 100 0 - 6.1-6.9
HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 6.3-11.8
HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 8.5-9.0
HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 8.7-9.2
QG PRO 126 - HG13 ILE 100 far 0 96 0 - 9.0-13.9
Violated in 0 structures by 0.00 A.
Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A):
1 out of 3 assignments used, quality = 0.89:
* QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 2.2-2.8 3477/1.8=82, 2.1/3474=77...(8)
QG GLU 125 - HG13 ILE 100 far 0 89 0 - 5.8-11.0
QB GLN 107 - HG13 ILE 100 far 0 78 0 - 9.1-9.8
Violated in 0 structures by 0.00 A.
Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A):
0 out of 7 assignments used, quality = 0.00:
HB3 PRO 97 - HG12 ILE 100 far 0 63 0 - 4.8-6.7
QB GLU 99 - HG12 ILE 100 far 0 89 0 - 5.6-5.8
HB2 GLN 101 - HG12 ILE 100 far 0 99 0 - 6.4-7.1
HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 6.8-7.3
HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 7.1-11.3
HG3 GLN 101 - HG12 ILE 100 far 0 97 0 - 8.9-9.4
QG PRO 126 - HG12 ILE 100 far 0 100 0 - 9.9-13.3
Violated in 20 structures by 1.40 A.
Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.35 A increased from 4.09 A):
1 out of 3 assignments used, quality = 0.88:
* QG GLU 99 + HG12 ILE 100 OK 88 89 100 100 3.7-4.1 3475/1.8=74, 1613/3.2=56...(9)
QG GLU 125 - HG12 ILE 100 far 0 89 0 - 7.0-10.6
QB GLN 107 - HG12 ILE 100 far 0 78 0 - 8.7-9.5
Violated in 0 structures by 0.00 A.
Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 5.50 A increased from 4.92 A):
1 out of 3 assignments used, quality = 1.00:
* HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 4.0-5.7 2728/2.1=99, 3378/3.0=89...(23)
QD ARG 124 - HG13 ILE 100 far 10 97 10 - 4.2-10.2
QD ARG 103 - HG13 ILE 100 far 2 96 3 - 3.0-6.5
Violated in 16 structures by 0.13 A.
Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A):
0 out of 2 assignments used, quality = 0.00:
HA VAL 104 - HG13 ILE 100 far 0 97 0 - 7.6-8.2
HD3 PRO 58 - HG13 ILE 400 far 0 63 0 - 9.9-10.4
Violated in 20 structures by 3.14 A.
Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.58 A):
1 out of 7 assignments used, quality = 0.98:
* HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 2.2-4.2 3375=98, 2731/2.1=90...(26)
QA GLY 128 - HG12 ILE 100 far 0 60 0 - 6.5-16.9
HA GLU 54 - HG12 ILE 400 far 0 78 0 - 6.6-7.9
HA VAL 104 - HG12 ILE 100 far 0 96 0 - 7.2-7.6
HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 7.5-9.3
HD3 PRO 58 - HG12 ILE 400 far 0 99 0 - 8.2-8.7
HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 8.9-13.0
Violated in 0 structures by 0.00 A.
Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A):
1 out of 1 assignment used, quality = 0.93:
* HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 3.0-3.2 4.2=78, 2734/1.8=77...(18)
Violated in 0 structures by 0.00 A.
Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A):
1 out of 7 assignments used, quality = 0.98:
* HD2 PRO 97 + HB ILE 100 OK 98 98 100 100 1.7-2.0 1.8/3378=87, 2731/3.2=76...(24)
HD3 PRO 98 - HB ILE 100 far 0 68 0 - 6.6-6.7
HA VAL 104 - HB ILE 100 far 0 96 0 - 7.5-8.0
QA GLY 128 - HB ILE 100 far 0 60 0 - 7.7-19.2
HA GLU 54 - HB ILE 400 far 0 78 0 - 8.0-8.7
HA3 GLY 94 - HB ILE 100 far 0 81 0 - 9.1-10.0
HD3 PRO 58 - HB ILE 400 far 0 99 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A):
1 out of 2 assignments used, quality = 0.88:
* HA ARG 123 + QD1 ILE 100 OK 88 89 100 99 1.9-3.5 2.5/4039=84, 4021=60...(9)
HA LEU 122 - QD1 ILE 100 far 2 100 3 - 5.0-7.0
Violated in 0 structures by 0.00 A.
Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.99 A):
1 out of 1 assignment used, quality = 0.97:
QE TYR 52 + QD1 ILE 400 OK 97 100 100 97 2.3-3.2 2.2/3486=63, 237=41...(12)
Violated in 0 structures by 0.00 A.
Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A):
1 out of 1 assignment used, quality = 0.97:
QD TYR 52 + QD1 ILE 400 OK 97 98 100 99 2.8-3.9 2.2/3485=78, 8342/3.2=55...(11)
Violated in 0 structures by 0.00 A.
Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A):
0 out of 4 assignments used, quality = 0.00:
HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 6.1-8.4
H LEU 96 - QD1 ILE 100 far 0 95 0 - 6.3-6.7
QD PHE 92 - QD1 ILE 100 far 0 100 0 - 7.5-8.1
HE22 GLN 59 - QD1 ILE 400 far 0 99 0 - 9.5-10.5
Violated in 20 structures by 1.03 A.
Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A):
1 out of 2 assignments used, quality = 1.00:
* H ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.6-3.0 233/2.1=80, 235/3.2=73...(21)
H ARG 103 - QD1 ILE 100 far 0 98 0 - 5.2-6.2
Violated in 0 structures by 0.00 A.
Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A):
1 out of 4 assignments used, quality = 0.99:
H GLN 101 + QD1 ILE 100 OK 99 99 100 100 4.2-4.2 1136/3.2=80, 454/3488=72...(11)
H GLY 127 - QD1 ILE 100 far 0 100 0 - 5.6-13.0
H GLN 59 - QD1 ILE 400 far 0 100 0 - 8.8-9.5
H ALA 116 - QD1 ILE 100 far 0 89 0 - 9.1-9.9
Violated in 1 structures by 0.01 A.
Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.88 A):
1 out of 2 assignments used, quality = 0.96:
* H ILE 100 + HG13 ILE 100 OK 96 96 100 100 2.2-3.2 233=96, 235/3.0=72...(17)
H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.4-5.6
Violated in 0 structures by 0.00 A.
Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.83 A):
1 out of 2 assignments used, quality = 1.00:
H GLN 101 + HG13 ILE 100 OK 100 100 100 100 4.1-4.7 1136/3.0=91, 454/233=87...(10)
H GLY 127 - HG13 ILE 100 far 0 99 0 - 8.0-14.8
Violated in 0 structures by 0.00 A.
Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 4.45 A increased from 3.75 A):
1 out of 2 assignments used, quality = 0.96:
* H ILE 100 + HG12 ILE 100 OK 96 96 100 100 3.6-4.3 233/1.8=92, 235/3.0=85...(18)
H ARG 103 - HG12 ILE 100 far 0 89 0 - 6.2-6.4
Violated in 0 structures by 0.00 A.
Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 5.25 A increased from 4.42 A):
1 out of 3 assignments used, quality = 0.93:
H GLN 101 + HG12 ILE 100 OK 93 93 100 100 4.6-5.1 1136/3.0=90, 1677/3.2=87...(11)
H GLY 127 - HG12 ILE 100 far 0 81 0 - 9.1-14.8
H ALA 116 - HG12 ILE 100 far 0 100 0 - 9.9-10.2
Violated in 0 structures by 0.00 A.
Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A):
1 out of 2 assignments used, quality = 0.99:
* H GLN 101 + HB ILE 100 OK 99 99 100 100 2.3-2.6 1136=99, 231/235=77...(12)
H GLY 127 - HB ILE 100 far 0 93 0 - 8.8-17.5
Violated in 0 structures by 0.00 A.
Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A):
1 out of 2 assignments used, quality = 1.00:
* H ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-2.3 235=100, 454/1136=63...(20)
H ARG 103 - HB ILE 100 far 0 98 0 - 5.2-5.3
Violated in 0 structures by 0.00 A.
Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A):
2 out of 2 assignments used, quality = 1.00:
* H ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100
H ARG 103 + HA ILE 100 OK 96 98 100 98 3.3-3.4 238=46, 3.9/3455=42...(11)
Violated in 0 structures by 0.00 A.
Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A):
1 out of 2 assignments used, quality = 0.70:
* H ALA 102 + HA ILE 100 OK 70 81 100 86 4.5-4.8 457/3.6=67, 230/238=41
H GLY 106 - HA ILE 100 far 0 99 0 - 7.5-7.8
Violated in 0 structures by 0.00 A.
Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A):
1 out of 2 assignments used, quality = 0.99:
* H GLN 101 + HA ILE 100 OK 99 99 100 100 3.6-3.6 3.6=100
H GLY 127 - HA ILE 100 far 0 93 0 - 8.7-16.0
Violated in 0 structures by 0.00 A.
Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.34 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 2.3-2.7 3331=100, 3.2/3509=52...(29)
Violated in 0 structures by 0.00 A.
Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A):
2 out of 5 assignments used, quality = 0.99:
QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.9-2.0 3591/3331=44, 3597=40...(17)
QG2 ILE 100 + HA GLN 101 OK 90 92 100 98 2.8-3.0 1609/3331=44...(19)
QD1 LEU 122 - HA GLN 101 far 0 90 0 - 4.8-6.0
QD2 LEU 122 - HA GLN 101 far 0 89 0 - 5.2-7.8
QD1 ILE 100 - HA GLN 101 far 0 100 0 - 5.8-5.9
Violated in 0 structures by 0.00 A.
Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A):
1 out of 1 assignment used, quality = 0.97:
* QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 4.5-4.8 2.1/3331=99, 1752=96...(24)
Violated in 0 structures by 0.00 A.
Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A):
1 out of 2 assignments used, quality = 0.91:
* QD1 LEU 96 + HG2 GLN 101 OK 91 93 98 100 2.9-3.4 3324=81, 3.2/4096=60...(23)
QD1 LEU 96 - QG GLN 105 far 0 61 0 - 4.6-6.2
Violated in 0 structures by 0.00 A.
Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A):
2 out of 11 assignments used, quality = 0.94:
* QQG VAL 104 + HG2 GLN 101 OK 87 94 98 95 2.9-3.1 3596=52, 4093/1.8=48...(10)
QQG VAL 104 + QG GLN 105 OK 55 62 100 89 2.1-3.7 3595/2.1=42...(9)
QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 4.6-4.8
QG2 ILE 100 - QG GLN 105 far 0 60 0 - 5.5-7.0
QD1 LEU 122 - QG GLN 105 far 0 58 0 - 6.0-7.8
QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 6.7-8.3
QD2 LEU 122 - QG GLN 105 far 0 57 0 - 6.7-9.0
QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 7.1-9.7
QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 7.1-7.4
QD1 ILE 100 - QG GLN 105 far 0 70 0 - 8.1-9.5
QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 10.0-10.5
Violated in 0 structures by 0.00 A.
Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.50 A increased from 5.36 A):
1 out of 2 assignments used, quality = 0.97:
* QD2 LEU 96 + HG2 GLN 101 OK 97 100 98 100 5.0-5.4 2.1/3503=99, 3.2/4096=92...(19)
QD2 LEU 96 - QG GLN 105 far 0 70 0 - 6.8-8.2
Violated in 0 structures by 0.00 A.
Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A):
1 out of 2 assignments used, quality = 1.00:
* QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 3.6-4.0 3331/3.0=80, 3324/437=73...(30)
QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 10.0-13.7
Violated in 0 structures by 0.00 A.
Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A):
1 out of 2 assignments used, quality = 0.90:
* QD2 LEU 96 + HB2 GLN 101 OK 90 90 100 100 4.9-5.1 2.1/3506=94, 1752/3.0=71...(29)
QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 8.7-12.6
Violated in 0 structures by 0.00 A.
Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 3.0-3.0 3.0=100
HB VAL 104 - HA GLN 101 far 0 92 0 - 4.1-4.5
HB2 LEU 93 - HA GLN 101 far 0 83 0 - 6.3-6.7
HG LEU 122 - HA GLN 101 far 0 90 0 - 7.5-9.6
HG LEU 118 - HA GLN 101 far 0 90 0 - 7.7-8.1
QB ARG 123 - HA GLN 101 far 0 76 0 - 8.3-10.6
Violated in 0 structures by 0.00 A.
Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A):
1 out of 2 assignments used, quality = 0.99:
* HB2 LEU 96 + HA GLN 101 OK 99 99 100 100 2.7-3.1 3.2/3331=61, 3339=54...(27)
QG ARG 108 - HA GLN 101 far 0 97 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100
HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100
Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 3.14 A increased from 2.96 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100
QG GLN 105 - HB3 GLN 101 far 0 60 0 - 4.1-5.3
HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 5.4-5.6
Violated in 0 structures by 0.00 A.
Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 4.25 A increased from 3.58 A):
1 out of 13 assignments used, quality = 0.70:
QQG VAL 104 + HB3 GLN 101 OK 70 71 100 99 4.0-4.2 4093/3.0=64, 3596/3.0=47...(11)
! HB3 LEU 96 - HB3 GLN 101 poor 19 76 25 - 4.1-5.3
QD2 LEU 122 - HB3 GLU 125 poor 9 36 25 - 3.8-7.9
QG2 ILE 100 - HB3 GLN 101 far 7 100 8 - 4.8-5.0
QD1 ILE 100 - HB3 GLU 125 far 6 58 10 - 3.3-8.9
QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 5.5-8.5
QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 6.5-6.6
QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 6.6-9.8
QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.7-9.1
QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 6.7-7.8
HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 8.6-14.1
QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 8.7-11.5
QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 9.1-14.0
Violated in 0 structures by 0.00 A.
Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.98 A increased from 4.69 A):
1 out of 2 assignments used, quality = 0.99:
* QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 4.6-5.0 4062/1.8=88, 3331/3.0=87...(26)
QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.0-12.4
Violated in 1 structures by 0.00 A.
Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A):
0 out of 2 assignments used, quality = 0.00:
! QD2 LEU 96 - HB3 GLN 101 far 0 85 0 - 6.2-6.4
QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 7.6-11.8
Violated in 20 structures by 0.80 A.
Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A):
1 out of 1 assignment used, quality = 0.99:
* HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 3.0-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 3.78 A):
3 out of 14 assignments used, quality = 1.00:
QG2 ILE 100 + HB2 GLN 101 OK 96 100 98 98 3.9-4.1 1677/1134=51, 1612=51...(15)
* HB3 LEU 96 + HB2 GLN 101 OK 76 76 100 100 2.5-3.7 3.2/3506=42...(28)
QQG VAL 104 + HB2 GLN 101 OK 70 71 100 99 3.9-4.0 3512/1.8=62, 4093/3.0=52...(13)
QD2 LEU 122 - HB2 GLU 125 poor 9 44 20 - 4.2-9.3
QD1 ILE 100 - HB2 GLU 125 far 3 69 5 - 4.3-10.2
QD1 ILE 100 - HB2 GLN 101 far 0 89 0 - 5.6-5.7
QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 6.0-9.6
QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.4-9.1
QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 6.5-7.6
QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 7.7-11.2
QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 9.4-14.9
HB3 LEU 96 - HB2 GLU 125 far 0 57 0 - 9.5-15.8
QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 9.5-12.5
QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 10.0-10.3
Violated in 0 structures by 0.00 A.
Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A):
0 out of 2 assignments used, quality = 0.00:
HA PRO 97 - HG2 GLN 101 far 0 100 0 - 6.5-7.1
HA PRO 97 - QG GLN 105 far 0 71 0 - 9.0-10.3
Violated in 20 structures by 2.43 A.
Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.40 A):
1 out of 3 assignments used, quality = 0.97:
* H LEU 96 + HA GLN 101 OK 97 97 100 100 5.0-5.2 462=96, 1188/3331=82...(14)
HE22 GLN 107 - HA GLN 101 far 0 73 0 - 7.0-7.6
QD PHE 92 - HA GLN 101 far 0 99 0 - 7.1-7.7
Violated in 0 structures by 0.00 A.
Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A):
1 out of 2 assignments used, quality = 1.00:
* H ARG 103 + HA GLN 101 OK 100 100 100 100 3.9-4.0 244=97, 230/3.6=75...(12)
H ILE 100 - HA GLN 101 far 0 99 0 - 5.1-5.2
Violated in 0 structures by 0.00 A.
Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A):
1 out of 3 assignments used, quality = 1.00:
* HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 3.6-5.1 475=98, 1196/3.0=93...(15)
H ALA 95 - HA GLN 101 far 0 97 0 - 6.7-7.1
H LEU 122 - HA GLN 101 far 0 81 0 - 9.4-10.1
Violated in 0 structures by 0.00 A.
Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A):
1 out of 2 assignments used, quality = 0.99:
* H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.7 2.9=100
H ALA 116 - HA GLN 101 far 0 100 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A):
1 out of 2 assignments used, quality = 1.00:
* H ALA 102 + HA GLN 101 OK 100 100 100 100 3.6-3.6 3.6=100
H GLY 106 - HA GLN 101 far 0 96 0 - 6.5-6.9
Violated in 0 structures by 0.00 A.
Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A):
1 out of 2 assignments used, quality = 0.90:
* H VAL 104 + HA GLN 101 OK 90 90 100 99 3.6-3.7 738=82, 486/244=53...(10)
H ARG 124 - HA GLN 101 far 0 83 0 - 9.6-12.8
Violated in 0 structures by 0.00 A.
Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.88 A increased from 4.59 A):
2 out of 4 assignments used, quality = 1.00:
H ARG 103 + HB3 GLN 101 OK 99 99 100 100 4.5-4.6 230/1214=83, 244/3.0=79...(6)
H ILE 100 + HB3 GLN 101 OK 94 100 100 94 4.9-5.0 231/3531=86, 3532/1.8=41
H ILE 100 - HB3 GLU 125 far 0 72 0 - 5.9-13.2
H ARG 103 - HB3 GLU 125 far 0 70 0 - 9.8-14.4
Violated in 0 structures by 0.00 A.
Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A):
1 out of 2 assignments used, quality = 1.00:
* H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.2-2.3 1214=97, 3533/1.8=79...(10)
H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.6-8.2
Violated in 0 structures by 0.00 A.
Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A):
1 out of 3 assignments used, quality = 0.93:
* H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.8-2.9 1134/1.8=85, 4.1=77...(14)
H GLY 127 - HB3 GLU 125 far 5 51 10 - 3.8-8.2
H GLN 101 - HB3 GLU 125 far 0 63 0 - 8.3-14.6
Violated in 0 structures by 0.00 A.
Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.84 A increased from 4.07 A):
2 out of 3 assignments used, quality = 1.00:
H ILE 100 + HB2 GLN 101 OK 99 100 100 99 4.4-4.6 454/1134=93, 4.1/1612=43...(6)
H ARG 103 + HB2 GLN 101 OK 98 99 100 99 5.1-5.3 244/3.0=78, 458/3533=71...(7)
H ILE 100 - HB2 GLU 125 far 0 84 0 - 6.6-14.9
Violated in 0 structures by 0.00 A.
Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.05 A):
1 out of 2 assignments used, quality = 0.95:
* H ALA 102 + HB2 GLN 101 OK 95 96 100 100 3.2-3.5 1214/1.8=86, 467/1134=67...(11)
H GLY 106 - HB2 GLN 101 far 0 65 0 - 8.6-9.0
Violated in 0 structures by 0.00 A.
Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A):
0 out of 4 assignments used, quality = 0.00:
H GLY 128 - HB2 GLU 125 far 12 83 15 - 3.8-8.1
H GLY 121 - HB2 GLU 125 far 0 62 0 - 4.8-13.1
H VAL 104 - HB2 GLN 101 far 0 81 0 - 5.8-5.9
H GLY 128 - HB2 GLN 101 far 0 100 0 - 9.3-23.0
Violated in 19 structures by 0.95 A.
Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.56 A):
1 out of 4 assignments used, quality = 0.78:
* H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-2.2 1134=78, 1135/1.8=66...(20)
H GLY 127 - HB2 GLU 125 far 7 44 15 - 2.2-7.0
H GLN 101 - HB2 GLU 125 far 0 59 0 - 9.0-16.3
H GLN 59 - HB2 GLU 425 far 0 44 0 - 9.7-16.1
Violated in 0 structures by 0.00 A.
Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A):
2 out of 6 assignments used, quality = 1.00:
* H ARG 103 + HA ARG 103 OK 100 100 100 100 2.9-2.9 2.9=100
HZ2 TRP 72 + HA LEU 86 OK 64 67 100 96 3.1-3.5 191/3.0=47, 193/827=39...(13)
H ILE 100 - HA ARG 103 far 0 100 0 - 7.1-7.2
QE PHE 47 - HA LEU 386 far 0 63 0 - 8.0-8.5
QE PHE 47 - HA LEU 86 far 0 63 0 - 8.6-10.1
H TRP 72 - HA LEU 86 far 0 62 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A):
1 out of 5 assignments used, quality = 0.99:
* H VAL 104 + HA ARG 103 OK 99 99 100 100 3.6-3.6 3.6=100
H LEU 73 - HA LEU 86 far 0 54 0 - 8.0-8.6
H ALA 115 - HA LEU 86 far 0 38 0 - 8.5-9.4
H ARG 124 - HA ARG 103 far 0 63 0 - 8.7-12.6
H GLU 41 - HA LEU 86 far 0 63 0 - 9.1-10.1
Violated in 0 structures by 0.00 A.
Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal):
2 out of 2 assignments used, quality = 1.00:
* HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100
HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100
Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal):
3 out of 3 assignments used, quality = 1.00:
HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100
* QB ARG 46 + QB ARG 46 OK 59 59 - 100
HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100
Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A):
1 out of 8 assignments used, quality = 1.00:
* HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.9-3.0 3.0=100
HA2 GLY 57 - HB2 ARG 424 far 0 25 0 - 7.2-14.0
HA LEU 118 - HB3 ARG 103 far 0 97 0 - 7.4-8.0
HA PRO 98 - HB3 ARG 103 far 0 81 0 - 7.6-8.0
HA GLU 67 - QB ARG 46 far 0 29 0 - 8.0-9.2
HA ARG 103 - HB2 ARG 124 far 0 46 0 - 9.2-15.4
HA LEU 118 - HB2 ARG 124 far 0 42 0 - 9.5-12.7
HA3 GLY 39 - QB ARG 46 far 0 30 0 - 9.9-10.7
Violated in 0 structures by 0.00 A.
Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A):
2 out of 6 assignments used, quality = 0.93:
QD1 LEU 122 + HB2 ARG 103 OK 77 85 100 91 1.9-2.5 4007/3.4=29, 4015/1.8=25...(16)
QD2 LEU 122 + HB2 ARG 103 OK 68 83 98 84 1.9-3.3 4011/1.8=22, 4036/3.0=22...(12)
QQG VAL 104 - HB2 ARG 103 far 0 90 0 - 4.0-4.5
! QG2 ILE 100 - HB2 ARG 103 far 0 96 0 - 4.3-4.5
QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 4.7-6.7
QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 6.6-6.9
Violated in 0 structures by 0.00 A.
Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A):
1 out of 5 assignments used, quality = 1.00:
* HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.8-3.0 443/3.0=62, 4.2=57...(14)
HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 6.0-8.1
HA LEU 118 - HG3 ARG 103 far 0 97 0 - 6.1-9.9
HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.1-9.7
HA PRO 98 - HG3 ARG 103 far 0 81 0 - 7.6-7.7
Violated in 0 structures by 0.00 A.
Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A):
2 out of 7 assignments used, quality = 1.00:
HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 3.6-3.7 3544/1.8=73, 443/448=70...(13)
* HA LEU 86 + HG LEU 86 OK 62 62 100 99 2.5-3.4 827/2.1=78, 4.3=55...(14)
HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 5.7-7.4
HA LEU 118 - HG2 ARG 103 far 0 97 0 - 5.9-8.6
HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.1-8.3
HA PRO 98 - HG2 ARG 103 far 0 81 0 - 8.9-9.2
HA3 GLY 39 - HG LEU 86 far 0 32 0 - 9.2-12.3
Violated in 0 structures by 0.00 A.
Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.76 A increased from 3.16 A):
2 out of 7 assignments used, quality = 0.86:
* QD1 LEU 122 + QD ARG 103 OK 64 65 100 98 1.8-4.0 4007=46, 2.1/4008=43...(17)
QD2 LEU 122 + QD ARG 103 OK 60 63 100 96 2.6-3.9 2.1/4007=58, 4008=38...(13)
QG2 ILE 100 - QD ARG 103 far 2 100 3 - 1.9-5.8
QD1 ILE 100 - QD ARG 103 far 2 90 3 - 4.1-7.2
QQG VAL 104 - QD ARG 103 far 2 73 3 - 3.4-5.3
HB3 LEU 96 - QD ARG 103 far 0 73 0 - 5.0-9.0
QD2 LEU 118 - QD ARG 103 far 0 85 0 - 5.9-7.8
Violated in 0 structures by 0.00 A.
Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A):
1 out of 9 assignments used, quality = 0.99:
* QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.2-2.5 2.5=100
HA LEU 73 - HG LEU 86 poor 12 53 23 - 3.0-4.7
QD ARG 124 - HG2 ARG 103 far 3 57 5 - 2.7-12.1
QD ARG 124 - HG2 ARG 123 far 0 52 0 - 4.2-8.2
HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 5.5-8.7
QD ARG 103 - HG2 ARG 123 far 0 94 0 - 7.0-10.7
HB2 PHE 47 - HG LEU 86 far 0 44 0 - 8.9-12.2
HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 9.6-9.9
HD2 ARG 108 - HG2 ARG 103 far 0 83 0 - 9.7-15.3
Violated in 0 structures by 0.00 A.
Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.84 A):
1 out of 11 assignments used, quality = 0.94:
* HA ILE 100 + HG2 ARG 103 OK 94 97 100 96 3.3-3.5 3549/1.8=64, 3455/3.0=53...(9)
QA GLY 121 - HG2 ARG 123 far 12 67 18 - 4.2-6.2
HB3 SER 111 - HG LEU 86 far 0 63 0 - 4.5-8.5
HA ILE 100 - HG2 ARG 123 far 0 92 0 - 5.7-8.6
HB3 SER 79 - HG LEU 86 far 0 65 0 - 7.2-10.5
QA GLY 121 - HG2 ARG 103 far 0 73 0 - 7.8-8.7
HA GLN 105 - HG2 ARG 103 far 0 65 0 - 8.3-9.7
HD2 PRO 75 - HG LEU 86 far 0 65 0 - 8.8-10.3
HA PRO 112 - HG LEU 86 far 0 46 0 - 8.8-10.4
HA GLN 71 - HG LEU 86 far 0 44 0 - 9.4-11.5
HD2 PRO 75 - HG LEU 386 far 0 65 0 - 9.9-13.7
Violated in 1 structures by 0.02 A.
Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A):
1 out of 2 assignments used, quality = 0.98:
* HA ILE 100 + HG3 ARG 103 OK 98 100 100 98 3.2-3.6 3548/1.8=83, 3455/3.0=64...(7)
HA ILE 100 - HG3 ARG 123 far 0 98 0 - 5.8-9.1
Violated in 1 structures by 0.01 A.
Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A):
1 out of 7 assignments used, quality = 0.99:
* QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.2-2.3 2.5=100
QD ARG 124 - HG3 ARG 103 far 1 57 3 - 3.5-13.3
QD ARG 124 - HG3 ARG 123 far 1 54 3 - 3.5-7.8
HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 5.5-9.0
QD ARG 103 - HG3 ARG 123 far 0 96 0 - 7.9-11.4
HD2 ARG 108 - HG3 ARG 103 far 0 83 0 - 8.7-15.1
HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 9.3-9.6
Violated in 0 structures by 0.00 A.
Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.85 A increased from 3.42 A):
1 out of 3 assignments used, quality = 0.60:
* HA ARG 46 + QD ARG 46 OK 60 61 100 99 3.3-3.7 4.4=65, 3.0/661=57...(7)
HA ILE 100 - QD ARG 103 far 2 100 3 - 2.0-5.0
HA GLN 71 - QD ARG 46 far 0 55 0 - 8.5-9.2
Violated in 0 structures by 0.00 A.
Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A):
1 out of 4 assignments used, quality = 0.99:
* HA ARG 103 + QD ARG 103 OK 99 99 100 100 1.9-2.0 445=85, 3544/2.5=67...(13)
HA GLU 99 - QD ARG 103 far 0 76 0 - 5.6-5.8
HA LEU 118 - QD ARG 103 far 0 87 0 - 5.6-8.3
HA PRO 98 - QD ARG 103 far 0 95 0 - 7.8-8.8
Violated in 1 structures by 0.02 A.
Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A):
2 out of 14 assignments used, quality = 0.78:
* QD1 ILE 100 + HG3 ARG 123 OK 62 86 88 82 2.2-5.1 4039/2.5=46, 2729/2.5=39...(6)
QD2 LEU 122 + HG3 ARG 103 OK 43 63 78 87 3.1-4.0 3050/1.8=25, ~4007=24...(13)
QD1 LEU 122 - HG3 ARG 103 far 3 65 5 - 3.0-4.4
QQG VAL 104 - HG3 ARG 103 far 2 73 3 - 3.5-5.4
QG2 ILE 100 - HG3 ARG 123 far 0 98 0 - 3.9-6.9
QG2 ILE 100 - HG3 ARG 103 far 0 100 0 - 4.0-5.2
QD2 LEU 122 - HG3 ARG 123 far 0 59 0 - 4.1-7.6
QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 4.6-7.2
QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 4.7-6.3
QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 5.5-9.3
HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 6.4-9.6
QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 6.7-9.7
HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 7.4-8.2
QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.7-10.5
Violated in 2 structures by 0.08 A.
Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A):
4 out of 17 assignments used, quality = 0.99:
QD1 LEU 122 + HG2 ARG 103 OK 86 96 100 90 1.9-3.6 4007/2.5=33...(13)
QD2 LEU 122 + HG2 ARG 103 OK 82 95 100 87 1.9-2.8 4036/1.8=29, 4008/2.5=25...(12)
* QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100
QD1 ILE 100 + HG2 ARG 123 OK 32 97 38 88 2.4-5.2 4039/2.5=41, 2729/2.5=37...(9)
QD2 LEU 122 - HG2 ARG 123 far 2 89 3 - 3.5-7.1
QG2 ILE 100 - HG2 ARG 123 far 0 78 0 - 3.8-6.1
QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 4.0-6.0
QG2 ILE 100 - HG2 ARG 103 far 0 85 0 - 4.5-5.1
QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 4.8-5.7
QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.8-6.6
QG1 VAL 88 - HG LEU 86 far 0 37 0 - 6.4-8.3
QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 6.8-9.0
QG2 VAL 77 - HG LEU 86 far 0 64 0 - 7.4-8.5
QD2 LEU 86 - HG LEU 386 far 0 61 0 - 8.5-12.9
QG1 VAL 77 - HG LEU 86 far 0 44 0 - 8.8-10.9
Violated in 0 structures by 0.00 A.
Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A):
4 out of 12 assignments used, quality = 1.00:
* QD1 LEU 122 + HB3 ARG 103 OK 91 96 100 95 2.1-2.9 3543/1.8=39, 4007/3.4=35...(16)
QD2 LEU 122 + HB3 ARG 103 OK 83 95 95 93 2.0-3.7 3543/1.8=34, 4036/3.0=26...(12)
QQG VAL 104 + HB3 ARG 103 OK 76 98 100 78 3.3-3.7 3.3/3567=33...(6)
QG2 ILE 100 + HB3 ARG 103 OK 62 85 100 73 3.3-3.5 ~3455=26, 1676/4.7=22...(8)
QD1 ILE 100 - HB3 ARG 103 far 2 100 3 - 3.9-5.6
QD2 LEU 122 - HB2 ARG 124 far 1 40 3 - 4.0-8.5
QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 4.8-8.4
QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 6.1-9.6
QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 7.3-9.8
QG1 VAL 88 - QB ARG 346 far 0 35 0 - 8.9-9.6
QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 9.3-12.0
QD2 LEU 86 - QB ARG 46 far 0 58 0 - 9.7-11.4
Violated in 0 structures by 0.00 A.
Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A):
2 out of 5 assignments used, quality = 0.76:
* HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.4-3.0 3.0=100
HB3 LEU 89 + HA LEU 86 OK 22 68 43 75 3.7-4.6 1886=52, 1.8/1888=37
HB3 LEU 65 - HA LEU 386 far 0 62 0 - 8.2-12.4
HB3 LEU 62 - HA LEU 386 far 0 45 0 - 8.5-9.7
Violated in 0 structures by 0.00 A.
Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A):
1 out of 3 assignments used, quality = 0.91:
QB ALA 102 + HA ARG 103 OK 91 100 100 91 3.8-3.8 242/2.9=74, ~230=27...(5)
HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.7-7.1
Violated in 0 structures by 0.00 A.
Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A):
1 out of 12 assignments used, quality = 0.69:
* QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 1.9-2.4 827=99, 2.1/825=42...(13)
QD1 LEU 122 - HA ARG 103 far 0 85 0 - 4.0-4.7
QD2 LEU 122 - HA ARG 103 far 0 83 0 - 4.0-5.2
QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.4-4.6
QG1 VAL 88 - HA LEU 86 far 0 52 0 - 4.5-6.0
QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.7-5.9
QD1 ILE 100 - HA ARG 103 far 0 99 0 - 6.4-8.0
QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.8-8.1
QD2 LEU 86 - HA LEU 386 far 0 69 0 - 9.2-13.2
QQG VAL 104 - HA LEU 86 far 0 57 0 - 9.2-10.0
QG2 VAL 77 - HA LEU 86 far 0 69 0 - 9.6-10.6
Violated in 1 structures by 0.02 A.
Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A):
1 out of 5 assignments used, quality = 0.97:
* H ARG 103 + QD ARG 103 OK 97 97 100 100 3.3-3.9 240=97, 3562/2.5=71...(17)
H ILE 100 - QD ARG 103 far 2 100 3 - 4.5-6.8
H TRP 72 - QD ARG 46 far 0 75 0 - 8.0-8.4
QE PHE 47 - QD ARG 46 far 0 97 0 - 9.3-9.5
H GLU 67 - QD ARG 46 far 0 75 0 - 9.5-11.1
Violated in 0 structures by 0.00 A.
Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.72 A increased from 4.44 A):
1 out of 6 assignments used, quality = 0.97:
H VAL 104 + QD ARG 103 OK 97 97 100 100 2.8-4.7 729=91, 3.6/3552=73...(8)
H GLY 121 - QD ARG 103 far 0 97 0 - 6.3-9.6
H ARG 124 - QD ARG 103 far 0 71 0 - 6.8-10.6
H GLU 41 - QD ARG 46 far 0 88 0 - 7.7-8.8
H ARG 70 - QD ARG 46 far 0 87 0 - 9.3-9.8
H LEU 73 - QD ARG 46 far 0 87 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A):
1 out of 4 assignments used, quality = 0.85:
* H ARG 103 + HG3 ARG 103 OK 85 85 100 100 2.7-2.9 2.9/3544=65, 1963/2.5=55...(14)
H ILE 100 - HG3 ARG 103 far 0 93 0 - 5.0-5.2
H ILE 100 - HG3 ARG 123 far 0 89 0 - 6.5-9.8
H ARG 103 - HG3 ARG 123 far 0 81 0 - 9.1-12.4
Violated in 0 structures by 0.00 A.
Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.34 A increased from 4.09 A):
1 out of 5 assignments used, quality = 0.93:
* H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.9-4.2 3565/1.8=86, 4048/2.5=85...(10)
H LEU 118 - HG3 ARG 103 far 0 87 0 - 6.8-11.3
H ARG 123 - HG3 ARG 103 far 0 97 0 - 7.5-8.6
H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.2-10.3
H ALA 61 - HG3 ARG 423 far 0 64 0 - 9.8-11.6
Violated in 0 structures by 0.00 A.
Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 4.21 A increased from 3.97 A):
2 out of 9 assignments used, quality = 0.89:
* H ARG 103 + HG2 ARG 103 OK 85 85 100 100 4.0-4.1 3562/1.8=85, 3.9/448=72...(14)
HZ2 TRP 72 + HG LEU 86 OK 25 60 43 100 2.8-5.2 194/2.1=67, 193/2.1=65...(14)
HH2 TRP 72 - HG LEU 86 far 0 44 0 - 5.1-6.9
H ILE 100 - HG2 ARG 103 far 0 93 0 - 5.6-5.8
H ILE 100 - HG2 ARG 123 far 0 87 0 - 6.5-9.7
QE PHE 47 - HG LEU 86 far 0 63 0 - 8.2-10.1
QE PHE 47 - HG LEU 386 far 0 63 0 - 8.4-10.2
H ARG 103 - HG2 ARG 123 far 0 78 0 - 8.9-11.6
HH2 TRP 72 - HG LEU 386 far 0 44 0 - 9.3-11.7
Violated in 0 structures by 0.00 A.
Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A):
1 out of 6 assignments used, quality = 0.91:
* H ARG 123 + HG2 ARG 123 OK 91 91 100 100 1.9-3.6 4048/2.5=75, 4043/1.8=66...(11)
H ARG 123 - HG2 ARG 103 far 0 97 0 - 6.1-7.2
H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.3-10.3
H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.9-9.3
H GLU 114 - HG LEU 86 far 0 56 0 - 8.8-10.8
H ALA 61 - HG2 ARG 423 far 0 62 0 - 9.4-11.0
Violated in 0 structures by 0.00 A.
Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A):
1 out of 7 assignments used, quality = 1.00:
* H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-2.3 3.9=83, 3568/1.8=76...(19)
H ILE 100 - HB3 ARG 103 far 0 100 0 - 4.7-5.0
H TRP 72 - QB ARG 46 far 0 55 0 - 6.9-7.3
QE PHE 47 - QB ARG 46 far 0 56 0 - 7.3-7.5
H ILE 100 - HB2 ARG 124 far 0 45 0 - 7.6-13.2
H GLU 67 - QB ARG 46 far 0 29 0 - 7.7-8.9
H ARG 103 - HB2 ARG 124 far 0 46 0 - 9.0-15.0
Violated in 0 structures by 0.00 A.
Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A):
2 out of 9 assignments used, quality = 0.97:
H VAL 104 + HB3 ARG 103 OK 95 97 100 99 2.4-2.5 3569/1.8=75, 4.7=62...(8)
H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.5-3.9 4.0=97, 1339/2.5=43...(8)
H ARG 124 - HB3 ARG 103 far 0 71 0 - 6.3-10.0
H GLY 121 - HB2 ARG 124 far 0 41 0 - 6.6-10.2
H ARG 70 - QB ARG 46 far 0 52 0 - 7.6-8.1
H GLY 121 - HB3 ARG 103 far 0 97 0 - 8.2-8.8
H GLU 41 - QB ARG 46 far 0 53 0 - 8.4-9.0
H LEU 73 - QB ARG 46 far 0 52 0 - 8.6-9.0
H VAL 104 - HB2 ARG 124 far 0 41 0 - 9.9-14.4
Violated in 0 structures by 0.00 A.
Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A):
1 out of 2 assignments used, quality = 1.00:
* H ARG 103 + HB2 ARG 103 OK 100 100 100 100 3.3-3.6 3.9=77, 3566/1.8=70...(17)
H ILE 100 - HB2 ARG 103 far 0 100 0 - 6.1-6.7
Violated in 0 structures by 0.00 A.
Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.99 A):
1 out of 3 assignments used, quality = 0.96:
H VAL 104 + HB2 ARG 103 OK 96 97 100 99 3.0-3.2 3.6/443=67, 4.7=63...(9)
H ARG 124 - HB2 ARG 103 far 0 71 0 - 6.8-10.1
H GLY 121 - HB2 ARG 103 far 0 97 0 - 7.8-8.5
Violated in 1 structures by 0.00 A.
Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A):
1 out of 3 assignments used, quality = 0.92:
HA ARG 103 + HA VAL 104 OK 92 93 100 99 4.8-4.8 2.9/3572=57, ~486=49...(10)
HA LEU 118 - HA VAL 104 far 2 73 3 - 5.2-6.3
HA GLU 99 - HA VAL 104 far 0 89 0 - 9.6-9.9
Violated in 0 structures by 0.00 A.
Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A):
1 out of 3 assignments used, quality = 1.00:
* HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 2.4-3.1 488=100, 1.7/489=97...(13)
HZ PHE 92 - HA VAL 104 far 0 99 0 - 7.4-8.0
QD PHE 92 - HA VAL 104 far 0 87 0 - 8.1-8.9
Violated in 0 structures by 0.00 A.
Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.48 A increased from 5.16 A):
1 out of 2 assignments used, quality = 0.97:
H ARG 103 + HA VAL 104 OK 97 97 100 100 5.2-5.2 486/3.0=99, 3583/2.6=88...(8)
H ILE 100 - HA VAL 104 far 0 100 0 - 8.4-8.7
Violated in 0 structures by 0.00 A.
Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A):
2 out of 3 assignments used, quality = 1.00:
HE21 GLN 107 + HA VAL 104 OK 100 100 100 100 1.8-2.5 489=100, 1.7/488=81...(13)
* H GLN 107 + HA VAL 104 OK 80 81 100 99 3.1-3.4 528=68, 1235/2.6=64...(10)
H SER 111 - HA VAL 104 far 0 60 0 - 8.6-9.2
Violated in 0 structures by 0.00 A.
Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A):
1 out of 3 assignments used, quality = 0.97:
* H VAL 104 + HA VAL 104 OK 97 97 100 100 2.8-2.8 3.0=100
H GLY 121 - HA VAL 104 far 0 97 0 - 7.5-8.6
H ARG 124 - HA VAL 104 far 0 71 0 - 9.9-12.1
Violated in 0 structures by 0.00 A.
Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A):
1 out of 1 assignment used, quality = 1.00:
* H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.58 A):
1 out of 4 assignments used, quality = 0.96:
* H VAL 104 + HB VAL 104 OK 96 97 100 100 2.7-3.0 728=97, 3582/1.9=75...(8)
H GLY 121 - HB VAL 104 far 0 97 0 - 7.0-8.0
H ARG 124 - HB VAL 104 far 0 71 0 - 9.5-11.5
H VAL 104 - HB3 PRO 98 far 0 68 0 - 9.9-10.1
Violated in 0 structures by 0.00 A.
Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 4.18 A increased from 3.94 A):
1 out of 1 assignment used, quality = 1.00:
H GLN 105 + HB VAL 104 OK 100 100 100 100 4.0-4.1 1219/1.9=93, 637/728=81...(10)
Violated in 0 structures by 0.00 A.
Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.63 A increased from 3.90 A):
1 out of 5 assignments used, quality = 0.93:
HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.4-4.6 4.4=100
HA LEU 118 - QQG VAL 104 far 0 73 0 - 5.4-6.0
HA PRO 98 - QQG VAL 104 far 0 99 0 - 6.4-6.6
HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.5-6.8
HA LEU 86 - QQG VAL 104 far 0 78 0 - 9.2-10.0
Violated in 0 structures by 0.00 A.
Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A):
3 out of 4 assignments used, quality = 1.00:
H LEU 96 + QQG VAL 104 OK 97 99 100 98 5.0-5.2 1188/3591=79...(7)
* QD PHE 92 + QQG VAL 104 OK 95 98 100 97 4.2-4.9 148/3591=73, 2.2/3580=69...(4)
HE22 GLN 107 + QQG VAL 104 OK 65 65 100 99 4.1-4.5 ~489=55, 488/2.6=50...(10)
HE22 GLN 59 - QQG VAL 404 far 0 95 0 - 7.6-8.4
Violated in 0 structures by 0.00 A.
Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A):
1 out of 2 assignments used, quality = 0.97:
* QE PHE 92 + QQG VAL 104 OK 97 100 100 97 3.2-4.0 165/3591=84, 167/3592=65...(4)
QD PHE 50 - QQG VAL 404 far 0 60 0 - 8.7-9.2
Violated in 0 structures by 0.00 A.
Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A):
1 out of 1 assignment used, quality = 1.00:
* H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.9-2.1 3.7=100
Violated in 0 structures by 0.00 A.
Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A):
1 out of 4 assignments used, quality = 1.00:
* H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.6-1.8 3.3=99, 728/1.9=78...(10)
H ALA 115 - QQG VAL 104 far 0 81 0 - 4.2-4.4
H GLY 121 - QQG VAL 104 far 0 100 0 - 6.4-7.4
H GLY 128 - QQG VAL 104 far 0 63 0 - 8.3-15.9
Violated in 0 structures by 0.00 A.
Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.65 A):
1 out of 4 assignments used, quality = 0.97:
H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.2-3.3 486/3582=85, 495/1219=69...(16)
H ILE 100 - QQG VAL 104 far 17 100 18 - 5.1-5.4
HZ2 TRP 72 - QQG VAL 104 far 0 100 0 - 9.2-9.9
QE PHE 47 - QQG VAL 404 far 0 100 0 - 9.4-9.9
Violated in 0 structures by 0.00 A.
Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.04 A):
3 out of 3 assignments used, quality = 1.00:
HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 3.6-4.0 489/2.6=80, 1238/1.9=63...(13)
* H GLN 107 + QQG VAL 104 OK 95 96 100 99 3.6-4.0 528/2.6=83, 1235=65...(8)
H SER 111 + QQG VAL 104 OK 27 83 100 33 5.2-5.5 1263/1681=15...(4)
Violated in 0 structures by 0.00 A.
Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A):
0 out of 1 assignment used, quality = 0.00:
H LEU 122 - QQG VAL 104 far 0 89 0 - 6.0-7.2
Violated in 20 structures by 1.67 A.
Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A):
1 out of 2 assignments used, quality = 0.99:
* HB3 LEU 118 + HA VAL 104 OK 99 100 100 99 2.6-3.6 3.2/3941=80, 3.2/3938=64...(7)
QB ALA 102 - HA VAL 104 far 0 83 0 - 6.9-7.0
Violated in 0 structures by 0.00 A.
Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A):
0 out of 2 assignments used, quality = 0.00:
QG GLU 99 - HA VAL 104 far 0 99 0 - 8.2-9.2
QG GLU 125 - HA VAL 104 far 0 63 0 - 9.8-14.3
Violated in 20 structures by 4.23 A.
Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A):
1 out of 1 assignment used, quality = 1.00:
* QG GLN 107 + HA VAL 104 OK 100 100 100 100 3.8-4.3 2.7/489=73, 2.7/488=72...(10)
Violated in 0 structures by 0.00 A.
Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A):
1 out of 2 assignments used, quality = 1.00:
* QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 2.9-3.4 3591/1.9=93, 725/728=50...(11)
QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 9.0-9.2
Violated in 0 structures by 0.00 A.
Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + HA VAL 104 OK 100 100 100 100 4.8-5.2 3591/2.6=100...(8)
Violated in 0 structures by 0.00 A.
Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A):
1 out of 1 assignment used, quality = 0.96:
* QD1 LEU 96 + QQG VAL 104 OK 96 100 100 96 1.8-2.1 3589/1.9=42, 2.1/3592=37...(17)
Violated in 0 structures by 0.00 A.
Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 3.5-4.1 2.1/3591=94, ~3589=52...(12)
Violated in 0 structures by 0.00 A.
Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 4.20 A increased from 3.36 A):
2 out of 2 assignments used, quality = 1.00:
QB ALA 102 + QQG VAL 104 OK 98 100 100 99 4.6-4.7 2.1/1586=70, 242/3583=51...(9)
* HB3 LEU 118 + QQG VAL 104 OK 80 92 100 87 3.4-4.2 3586/2.6=46, ~3941=33...(8)
Violated in 0 structures by 0.00 A.
Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A):
1 out of 7 assignments used, quality = 1.00:
* HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100
HB2 PRO 109 - QQG VAL 104 poor 18 73 100 24 3.0-3.3 3.0/3597=12, 2.3/3595=11
HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 4.0-4.2
HB2 ARG 103 - QQG VAL 104 far 0 60 0 - 4.0-4.5
QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.0-8.5
HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 8.1-8.4
HB2 LEU 65 - QQG VAL 404 far 0 83 0 - 9.7-10.0
Violated in 0 structures by 0.00 A.
Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.43 A increased from 3.23 A):
2 out of 10 assignments used, quality = 0.98:
QB GLN 105 + QQG VAL 104 OK 97 99 100 98 3.4-3.7 2.5/3601=57...(10)
HG2 PRO 109 + QQG VAL 104 OK 39 100 100 39 1.9-3.3 2.3/3597=22, 2.3/3594=12...(5)
HB2 LEU 118 - QQG VAL 104 far 0 85 0 - 4.4-4.9
QB GLU 114 - QQG VAL 104 far 0 96 0 - 4.7-4.9
HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 5.8-6.3
HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 6.7-7.1
HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 7.4-7.8
HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 9.1-9.4
QB GLN 59 - QQG VAL 404 far 0 99 0 - 9.3-9.6
QB GLU 85 - QQG VAL 104 far 0 81 0 - 9.8-10.5
Violated in 0 structures by 0.00 A.
Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A):
1 out of 4 assignments used, quality = 0.98:
* HG2 GLN 101 + QQG VAL 104 OK 98 100 100 99 2.9-3.1 1.8/4093=61, 3504=58...(10)
HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 6.4-6.7
HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 6.6-7.0
HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 8.1-8.4
Violated in 0 structures by 0.00 A.
Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A):
2 out of 2 assignments used, quality = 0.94:
* HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.9-2.0 738/3582=46...(17)
HD3 PRO 109 + QQG VAL 104 OK 53 83 100 64 1.9-3.3 3.8/3634=32, 2.3/3595=20...(6)
Violated in 0 structures by 0.00 A.
Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.45 A increased from 4.19 A):
1 out of 3 assignments used, quality = 0.86:
* HA GLN 101 + HB VAL 104 OK 86 87 100 99 4.1-4.5 738/728=73, 3597/1.9=58...(9)
HD3 PRO 109 - HB VAL 104 poor 17 83 38 56 4.5-6.3 3597/1.9=35, ~3595=18...(6)
HA GLN 101 - HB3 PRO 98 far 0 58 0 - 8.3-8.5
Violated in 2 structures by 0.01 A.
Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 4.22 A increased from 3.38 A):
4 out of 13 assignments used, quality = 0.95:
QD1 LEU 93 + QG GLN 105 OK 66 68 100 97 3.6-4.2 1224/2.9=54, 1230/2.9=44...(9)
QG2 ILE 100 + HG2 GLN 101 OK 59 64 98 95 4.6-4.8 1612/3.0=61, 1677/5.2=38...(12)
* HB3 LEU 96 + HG2 GLN 101 OK 53 62 85 100 3.8-4.9 ~4090=48, 1200/3.5=44...(21)
QD1 LEU 93 + HG2 GLN 101 OK 25 39 98 66 4.4-4.7 2.1/3269=33, 3273=24...(5)
QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.1-6.5
QG2 ILE 100 - QG GLN 105 far 0 98 0 - 5.5-7.0
HB3 LEU 96 - QG GLN 105 far 0 97 0 - 6.4-8.5
QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.5-6.8
QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 7.1-7.4
QD2 LEU 118 - QG GLN 105 far 0 99 0 - 7.3-8.4
QD1 ILE 100 - QG GLN 105 far 0 60 0 - 8.1-9.5
QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 8.8-9.3
QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 10.0-10.5
Violated in 0 structures by 0.00 A.
Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.85 A increased from 3.42 A):
1 out of 5 assignments used, quality = 0.59:
* QQG VAL 104 + QB GLN 105 OK 59 60 100 98 3.4-3.7 3.7/1216=62, 4.8=53...(10)
QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.4-6.9
QD2 LEU 118 - QB GLN 105 far 0 93 0 - 7.5-7.8
HB3 LEU 96 - QB GLN 105 far 0 85 0 - 7.8-9.1
QD1 ILE 100 - QB GLN 105 far 0 81 0 - 8.3-9.5
Violated in 0 structures by 0.00 A.
Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A):
1 out of 5 assignments used, quality = 0.96:
QQG VAL 104 + HA GLN 105 OK 96 100 100 96 2.8-3.0 1219/2.9=60, 3595/2.5=45...(10)
QD1 LEU 122 - HA GLN 105 far 0 100 0 - 6.8-7.9
QG2 ILE 100 - HA GLN 105 far 0 60 0 - 7.1-7.4
QD2 LEU 122 - HA GLN 105 far 0 100 0 - 8.0-9.5
QD1 ILE 100 - HA GLN 105 far 0 98 0 - 9.5-10.6
Violated in 0 structures by 0.00 A.
Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A):
1 out of 1 assignment used, quality = 1.00:
* H GLN 105 + HA GLN 105 OK 100 100 100 100 2.7-2.8 2.9=100
Violated in 0 structures by 0.00 A.
Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A):
1 out of 1 assignment used, quality = 0.99:
* H GLN 105 + QB GLN 105 OK 99 99 100 100 2.2-2.7 1216=99, 1215/2.1=57...(8)
Violated in 0 structures by 0.00 A.
Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 5.04 A increased from 4.24 A):
1 out of 1 assignment used, quality = 0.88:
H VAL 104 + QB GLN 105 OK 88 89 100 100 4.5-5.0 494/1216=92, 3.3/3600=82...(5)
Violated in 0 structures by 0.00 A.
Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A):
1 out of 2 assignments used, quality = 0.99:
* H GLN 105 + QG GLN 105 OK 99 99 100 100 1.9-3.5 1215=97, 1216/2.1=85...(8)
H GLN 105 - HG2 GLN 101 far 0 65 0 - 4.9-5.2
Violated in 0 structures by 0.00 A.
Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.50 A increased from 4.96 A):
1 out of 3 assignments used, quality = 0.72:
QG GLN 105 + QA GLY 106 OK 72 87 100 83 5.1-5.3 1418/4.6=69, 2.1/461=23...(4)
HB2 PRO 58 - QA GLY 421 far 0 64 0 - 8.6-8.7
HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.8-9.2
Violated in 0 structures by 0.00 A.
Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A):
1 out of 10 assignments used, quality = 0.69:
* HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.8-4.7 4003=99, 1324/2.9=91...(16)
HB3 GLU 125 - QA GLY 121 lone 1 69 90 1 2.0-10.9
HB3 ARG 103 - QA GLY 106 far 0 73 0 - 6.5-6.8
HG LEU 118 - QA GLY 121 far 0 69 0 - 6.6-7.0
HB VAL 104 - QA GLY 106 far 0 71 0 - 6.9-7.1
HB VAL 104 - QA GLY 121 far 0 43 0 - 8.0-9.0
HG LEU 118 - QA GLY 106 far 0 99 0 - 8.5-9.0
HB3 ARG 103 - QA GLY 121 far 0 44 0 - 8.5-9.0
HG LEU 122 - QA GLY 106 far 0 99 0 - 8.6-9.8
HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.7-9.3
Violated in 0 structures by 0.00 A.
Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.50 A increased from 5.33 A):
1 out of 5 assignments used, quality = 0.48:
HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.5-5.7 1327/2.9=90, ~1326=84...(15)
HG12 ILE 100 - QA GLY 121 far 0 61 0 - 6.8-7.4
HG LEU 45 - QA GLY 106 far 0 73 0 - 8.2-12.9
HB3 LEU 122 - QA GLY 106 far 0 78 0 - 8.6-10.4
QG ARG 48 - QA GLY 106 far 0 65 0 - 9.8-11.9
Violated in 20 structures by 0.14 A.
Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A):
3 out of 10 assignments used, quality = 1.00:
* QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.9-5.0 1235/2.9=80, 3601/4.6=65...(9)
QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.6-5.0 3995/2.9=90, 2.1/4003=86...(15)
QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 4.4-5.6 2.1/4003=86, 3991/2.9=80...(15)
QD1 LEU 122 - QA GLY 106 far 0 95 0 - 5.9-6.6
QD1 ILE 100 - QA GLY 121 far 0 70 0 - 6.1-7.6
QD2 LEU 122 - QA GLY 106 far 0 93 0 - 6.3-7.8
QG2 ILE 100 - QA GLY 121 far 0 55 0 - 6.7-6.9
QQG VAL 104 - QA GLY 121 far 0 65 0 - 7.1-8.0
QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.7-8.0
QD1 ILE 100 - QA GLY 106 far 0 100 0 - 9.0-10.5
Violated in 0 structures by 0.00 A.
Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A):
2 out of 3 assignments used, quality = 1.00:
* H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.9=100
HE21 GLN 107 + QA GLY 106 OK 77 87 93 96 3.6-4.9 1.7/503=58, 506=57...(7)
HE21 GLN 107 - QA GLY 121 far 0 55 0 - 7.7-9.4
Violated in 0 structures by 0.00 A.
Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A):
1 out of 1 assignment used, quality = 0.70:
* H LEU 122 + QA GLY 121 OK 70 70 100 100 2.8-2.9 2.9=100
Violated in 0 structures by 0.00 A.
Peak 3613 from c13no.peaks (7.97, 3.95, 46.37 ppm; 3.65 A):
1 out of 4 assignments used, quality = 0.66:
* H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.3 2.5=100
H ARG 124 - QA GLY 121 poor 19 39 50 - 3.5-7.5
H VAL 104 - QA GLY 106 far 0 98 0 - 5.7-5.9
H VAL 104 - QA GLY 121 far 0 66 0 - 9.0-9.7
Violated in 0 structures by 0.00 A.
Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A):
1 out of 1 assignment used, quality = 0.66:
H ASP 120 + QA GLY 121 OK 66 66 100 99 4.3-4.6 597/2.5=96, 594/2.9=73, ~614=40
Violated in 0 structures by 0.00 A.
Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A):
2 out of 5 assignments used, quality = 1.00:
* QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.8-2.3 3935=99, 2.1/3933=70...(12)
QD2 LEU 118 + QB GLN 107 OK 97 97 100 100 2.0-2.6 3933=97, 2.1/3935=74...(12)
QD1 LEU 93 - QB GLN 107 far 0 97 0 - 5.6-6.2
QG2 ILE 100 - QB GLN 107 far 0 71 0 - 6.1-6.5
HB3 LEU 96 - QB GLN 107 far 0 100 0 - 9.2-9.8
Violated in 0 structures by 0.00 A.
Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A):
1 out of 1 assignment used, quality = 0.62:
* HD3 PRO 109 + QB GLN 107 OK 62 73 100 85 3.0-4.6 529/3.4=57, 3709/4.0=40...(6)
Violated in 0 structures by 0.00 A.
Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.24 A):
0 out of 9 assignments used, quality = 0.00:
QQG VAL 104 - HA ARG 108 far 0 57 0 - 4.1-4.6
QQG VAL 104 - HA GLN 107 far 0 98 0 - 5.2-5.5
QD1 LEU 122 - HA GLN 107 far 0 96 0 - 5.9-6.9
QG1 VAL 88 - HA ALA 361 far 0 62 0 - 6.4-6.9
QD2 LEU 122 - HA GLN 107 far 0 95 0 - 6.6-8.6
QD1 LEU 122 - HA ARG 108 far 0 54 0 - 8.1-9.3
QG2 ILE 100 - HA GLN 107 far 0 85 0 - 8.8-9.2
QG2 ILE 100 - HA ARG 108 far 0 45 0 - 9.3-9.7
QD2 LEU 122 - HA ARG 108 far 0 53 0 - 9.6-11.2
Violated in 20 structures by 0.83 A.
Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A):
2 out of 4 assignments used, quality = 1.00:
* QD1 LEU 118 + QG GLN 107 OK 98 99 100 99 2.8-3.4 3936=69, 3935/2.1=62...(14)
QD2 LEU 118 + QG GLN 107 OK 97 97 100 99 2.5-3.0 3934=67, 3933/2.1=57...(14)
QG2 ILE 100 - QG GLN 107 far 0 71 0 - 6.6-7.3
QD1 LEU 93 - QG GLN 107 far 0 97 0 - 7.4-8.0
Violated in 0 structures by 0.00 A.
Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A):
0 out of 1 assignment used, quality = 0.00:
QD1 LEU 96 - QG GLN 107 far 0 63 0 - 7.2-7.9
Violated in 20 structures by 2.89 A.
Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A):
0 out of 1 assignment used, quality = 0.00:
HD2 ARG 44 - HA ARG 108 far 0 63 0 - 8.0-9.3
Violated in 20 structures by 4.57 A.
Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A):
2 out of 3 assignments used, quality = 1.00:
* H GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-2.2 3.4=100
HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.8-2.0 4.0=100
H SER 111 - QB GLN 107 far 0 95 0 - 7.1-7.4
Violated in 0 structures by 0.00 A.
Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 5.50 A increased from 4.68 A):
1 out of 2 assignments used, quality = 0.87:
H LEU 118 + QB GLN 107 OK 87 89 100 98 5.0-5.4 3921/3935=86, 3916/3933=86
H GLU 114 - QB GLN 107 far 0 81 0 - 8.1-8.3
Violated in 0 structures by 0.00 A.
Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A):
2 out of 6 assignments used, quality = 1.00:
* H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100
HE21 GLN 107 + HA GLN 107 OK 80 85 100 94 3.4-4.2 2.7/1424=63, 508=46...(6)
H GLN 107 - HA ARG 108 far 0 60 0 - 4.3-4.9
H SER 111 - HA ARG 108 far 0 53 0 - 6.2-6.5
HE21 GLN 107 - HA ARG 108 far 0 45 0 - 6.4-7.0
H SER 111 - HA GLN 107 far 0 95 0 - 9.7-10.1
Violated in 0 structures by 0.00 A.
Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A):
2 out of 3 assignments used, quality = 1.00:
HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.6-2.7 2.7=100
* H GLN 107 + QG GLN 107 OK 94 95 100 100 3.2-3.8 1232=81, 1233/2.1=73...(13)
H SER 111 - QG GLN 107 far 0 81 0 - 8.8-9.2
Violated in 0 structures by 0.00 A.
Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A):
1 out of 1 assignment used, quality = 0.99:
* HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.2-2.5 3.4=100
Violated in 0 structures by 0.00 A.
Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.73 A):
0 out of 1 assignment used, quality = 0.00:
H GLY 57 - HG3 GLN 64 far 0 99 0 - 8.7-9.4
Violated in 20 structures by 5.28 A.
Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A):
0 out of 4 assignments used, quality = 0.00:
QQG VAL 104 - QG ARG 108 far 0 96 0 - 5.1-5.5
QD1 LEU 122 - QG ARG 108 far 0 92 0 - 8.1-9.5
QD2 LEU 122 - QG ARG 108 far 0 90 0 - 9.1-10.8
QG2 ILE 100 - QG ARG 108 far 0 90 0 - 9.5-10.0
Violated in 20 structures by 1.41 A.
Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A):
1 out of 1 assignment used, quality = 1.00:
* HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100
Violated in 0 structures by 0.00 A.
Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.64 A):
1 out of 3 assignments used, quality = 1.00:
* HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100
QD ARG 46 - QG ARG 108 far 0 95 0 - 8.4-11.3
QD ARG 103 - QG ARG 108 far 0 76 0 - 8.6-9.3
Violated in 0 structures by 0.00 A.
Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.78 A increased from 4.24 A):
1 out of 3 assignments used, quality = 0.48:
HA GLN 105 + QG ARG 108 OK 48 87 100 55 4.3-4.7 500/4.5=55
HB3 SER 111 - QG ARG 108 far 0 100 0 - 9.3-10.7
HA ARG 46 - QG ARG 108 far 0 97 0 - 9.8-11.9
Violated in 0 structures by 0.00 A.
Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A):
1 out of 3 assignments used, quality = 1.00:
* HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.3 3.4=100
HA GLN 107 - QG ARG 108 lone 8 97 43 19 4.3-5.4 3647/2.5=7, 3648/2.5=7...(4)
HB2 SER 111 - QG ARG 108 far 0 99 0 - 9.6-11.2
Violated in 0 structures by 0.00 A.
Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 4.65 A increased from 3.72 A):
1 out of 9 assignments used, quality = 0.25:
* QQG VAL 104 + HA ARG 108 OK 25 96 100 26 4.1-4.6 3597/3.8=26
QQG VAL 104 - HA GLN 107 far 4 54 8 - 5.2-5.5
QD1 LEU 122 - HA GLN 107 far 0 51 0 - 5.9-6.9
QG1 VAL 88 - HA ALA 361 far 0 49 0 - 6.4-6.9
QD2 LEU 122 - HA GLN 107 far 0 49 0 - 6.6-8.6
QD1 LEU 122 - HA ARG 108 far 0 92 0 - 8.1-9.3
QG2 ILE 100 - HA GLN 107 far 0 49 0 - 8.8-9.2
QG2 ILE 100 - HA ARG 108 far 0 90 0 - 9.3-9.7
QD2 LEU 122 - HA ARG 108 far 0 90 0 - 9.6-11.2
Violated in 0 structures by 0.00 A.
Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 4.05 A increased from 3.81 A):
1 out of 2 assignments used, quality = 0.99:
* HA ARG 108 + HD2 ARG 108 OK 99 100 100 99 3.3-3.9 1273/1.8=68, 1274=67...(6)
HA GLN 107 - HD2 ARG 108 poor 6 97 28 23 3.7-7.5 3648/3644=6, 3633/2.5=5...(5)
Violated in 0 structures by 0.00 A.
Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.50 A increased from 4.24 A):
1 out of 2 assignments used, quality = 1.00:
* HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 3.4-4.3 1273=100, 3635/1.8=83...(6)
HA GLN 107 - HD3 ARG 108 poor 7 97 28 24 4.2-7.3 3647/3641=7, 3633/2.5=6...(4)
Violated in 0 structures by 0.00 A.
Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A):
0 out of 2 assignments used, quality = 0.00:
HA GLN 105 - HD3 ARG 108 far 0 73 0 - 5.4-7.6
HA ARG 46 - HD3 ARG 108 far 0 89 0 - 9.7-14.6
Violated in 20 structures by 2.75 A.
Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.53 A):
0 out of 2 assignments used, quality = 0.00:
HA GLN 105 - HD2 ARG 108 far 0 73 0 - 5.2-7.5
HA ARG 46 - HD2 ARG 108 far 0 89 0 - 9.6-14.4
Violated in 20 structures by 2.82 A.
Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A):
0 out of 3 assignments used, quality = 0.00:
QQG VAL 104 - HD2 ARG 108 far 0 96 0 - 5.8-7.5
QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 8.7-11.8
QD2 LEU 122 - HD2 ARG 108 far 0 90 0 - 9.8-12.9
Violated in 20 structures by 3.46 A.
Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A):
0 out of 2 assignments used, quality = 0.00:
QQG VAL 104 - HD3 ARG 108 far 0 96 0 - 6.4-7.8
QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 9.4-11.7
Violated in 20 structures by 3.32 A.
Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A):
1 out of 1 assignment used, quality = 0.99:
* HD3 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.9-3.4 4.0=80, 1.8/3642=68...(6)
Violated in 0 structures by 0.00 A.
Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 4.00 A increased from 3.76 A):
1 out of 2 assignments used, quality = 1.00:
* HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.0-3.9 4.0=96, 1.8/3641=81...(6)
QD ARG 103 - HB3 ARG 108 far 0 76 0 - 10.0-11.5
Violated in 0 structures by 0.00 A.
Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A):
2 out of 2 assignments used, quality = 0.95:
HD3 ARG 108 + HB2 ARG 108 OK 85 100 88 97 2.0-4.1 1.8/3644=67, 4.0=63...(6)
* HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.3-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A):
1 out of 3 assignments used, quality = 0.98:
* HD2 ARG 108 + HB2 ARG 108 OK 98 100 100 98 2.5-3.3 4.0=72, ~3641=47...(6)
HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 9.5-11.1
QD ARG 103 - HB2 ARG 108 far 0 60 0 - 9.9-11.6
Violated in 0 structures by 0.00 A.
Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A):
0 out of 3 assignments used, quality = 0.00:
QQG VAL 104 - HB3 ARG 108 far 0 96 0 - 5.9-6.4
QD1 LEU 122 - HB3 ARG 108 far 0 92 0 - 8.8-10.7
QD2 LEU 122 - HB3 ARG 108 far 0 90 0 - 9.9-12.3
Violated in 20 structures by 2.31 A.
Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A):
0 out of 10 assignments used, quality = 0.00:
QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 5.9-7.0
QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 5.9-6.5
QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 6.7-7.3
QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 8.2-9.8
QG1 VAL 88 - HG2 ARG 370 far 0 66 0 - 8.4-9.2
QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 8.5-10.8
QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 8.8-10.4
QD2 LEU 86 - HG2 ARG 370 far 0 79 0 - 9.4-10.9
QD2 LEU 122 - HB2 ARG 108 far 0 76 0 - 9.8-12.0
Violated in 20 structures by 1.33 A.
Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A):
1 out of 3 assignments used, quality = 1.00:
* HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100
HA GLN 107 - HB3 ARG 108 poor 14 97 50 27 4.0-5.8 3648/1.8=9, 1275=8...(5)
HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 9.2-11.4
Violated in 0 structures by 0.00 A.
Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A):
1 out of 3 assignments used, quality = 1.00:
* HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100
HA GLN 107 - HB2 ARG 108 poor 13 97 50 25 4.0-5.8 3647/1.8=9, 1276=6...(5)
HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 9.1-11.6
Violated in 0 structures by 0.00 A.
Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A):
1 out of 2 assignments used, quality = 0.99:
* H ARG 108 + QG ARG 108 OK 99 99 100 100 2.7-3.2 4.5=100
H CYS 49 - QG ARG 108 far 0 89 0 - 9.7-11.8
Violated in 0 structures by 0.00 A.
Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A):
0 out of 1 assignment used, quality = 0.00:
H ARG 48 - QG ARG 108 far 0 85 0 - 9.4-11.5
Violated in 20 structures by 6.67 A.
Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A):
0 out of 1 assignment used, quality = 0.00:
H ARG 48 - HD3 ARG 108 far 0 63 0 - 9.5-14.4
Violated in 20 structures by 7.69 A.
Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A):
0 out of 2 assignments used, quality = 0.00:
H GLU 41 - HD3 ARG 108 far 0 78 0 - 8.0-12.3
H VAL 104 - HD3 ARG 108 far 0 85 0 - 9.2-12.1
Violated in 20 structures by 4.08 A.
Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.18 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A):
0 out of 1 assignment used, quality = 0.00:
H ARG 48 - HD2 ARG 108 far 0 85 0 - 9.3-14.1
Violated in 20 structures by 7.70 A.
Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.66 A):
0 out of 2 assignments used, quality = 0.00:
H GLU 41 - HD2 ARG 108 far 0 78 0 - 7.8-12.6
H VAL 104 - HD2 ARG 108 far 0 85 0 - 8.7-11.9
Violated in 20 structures by 4.13 A.
Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A):
1 out of 1 assignment used, quality = 0.79:
* H ARG 74 + HG2 ARG 70 OK 79 79 100 99 4.2-4.7 997/1.8=85, 314/4.1=61...(7)
Violated in 3 structures by 0.01 A.
Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.11 A):
2 out of 2 assignments used, quality = 1.00:
H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.3 3.0=100
* H ARG 108 + HA GLN 107 OK 61 61 100 100 3.4-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A):
1 out of 1 assignment used, quality = 0.74:
* H ALA 61 + HA ALA 61 OK 74 74 100 100 2.8-2.8 3.0=100
Violated in 0 structures by 0.00 A.
Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A):
1 out of 1 assignment used, quality = 0.74:
* QE PHE 50 + HA ALA 61 OK 74 74 100 100 3.0-3.2 71=100, 266/2.1=90...(6)
Violated in 0 structures by 0.00 A.
Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A):
2 out of 4 assignments used, quality = 0.92:
* H LEU 62 + HA ALA 61 OK 74 74 100 100 3.5-3.5 3.6=100
H GLN 64 + HA ALA 61 OK 69 74 100 94 3.4-3.6 908/2349=52, 909/2330=47...(6)
H LEU 45 - HA ARG 108 far 0 95 0 - 8.8-9.9
H LEU 93 - HA ALA 361 far 0 70 0 - 9.6-10.2
Violated in 0 structures by 0.00 A.
Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.73 A):
1 out of 3 assignments used, quality = 0.62:
* H LEU 65 + HA ALA 61 OK 62 63 100 98 3.7-4.4 207=84, 931/2330=53...(5)
HE ARG 44 - HA ARG 108 far 0 85 0 - 6.5-10.0
H CYS 69 - HA ALA 61 far 0 46 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A):
1 out of 2 assignments used, quality = 1.00:
* HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100
HA GLU 41 - HD3 PRO 109 far 0 100 0 - 7.8-10.3
Violated in 0 structures by 0.00 A.
Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A):
1 out of 2 assignments used, quality = 0.99:
* HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100
HA GLU 41 - HD2 PRO 109 far 0 100 0 - 7.7-10.4
Violated in 0 structures by 0.00 A.
Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A):
1 out of 5 assignments used, quality = 0.93:
* HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-3.0 2.3=100
HB2 ARG 108 - HD3 PRO 109 far 15 100 15 - 4.3-5.0
QB ARG 48 - HD3 PRO 109 far 0 83 0 - 7.6-10.7
HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 7.9-11.7
HB2 LEU 45 - HD3 PRO 109 far 0 99 0 - 8.7-12.0
Violated in 0 structures by 0.00 A.
Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A):
1 out of 6 assignments used, quality = 0.81:
* HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-2.7 2.3=100
HB2 ARG 108 - HD2 PRO 109 far 2 99 3 - 4.3-5.1
HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 6.5-11.4
HB3 GLU 41 - HD2 PRO 109 far 0 68 0 - 7.1-9.8
QB ARG 48 - HD2 PRO 109 far 0 95 0 - 8.6-11.0
HB2 LEU 45 - HD2 PRO 109 far 0 93 0 - 8.7-12.1
Violated in 0 structures by 0.00 A.
Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 4.21 A increased from 3.74 A):
3 out of 6 assignments used, quality = 0.97:
QD1 LEU 118 + HD3 PRO 109 OK 82 83 100 99 2.5-4.5 3940/1.8=65, 3924/3.6=43...(17)
* QD1 LEU 93 + HD3 PRO 109 OK 73 76 100 96 3.4-4.2 3275=60, 3270/2.3=54...(7)
QD2 LEU 118 + HD3 PRO 109 OK 37 100 38 99 3.4-5.6 3939/1.8=59, ~3940=52...(17)
QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 7.2-8.5
QD2 LEU 86 - HD3 PRO 109 far 0 78 0 - 9.5-11.2
HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.8-11.2
Violated in 0 structures by 0.00 A.
Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A):
1 out of 2 assignments used, quality = 0.99:
* QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 3.7-4.4 1682/2.3=95, 1686/1.8=90...(17)
HB3 LEU 45 - HD3 PRO 109 far 0 81 0 - 8.3-11.8
Violated in 0 structures by 0.00 A.
Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.89 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100
QB GLU 114 - HD3 PRO 109 far 0 100 0 - 4.8-5.3
QB GLN 105 - HD3 PRO 109 far 0 93 0 - 5.3-6.1
HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 5.6-8.1
Violated in 0 structures by 0.00 A.
Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A):
0 out of 2 assignments used, quality = 0.00:
HA ALA 102 - HD3 PRO 109 far 0 99 0 - 8.9-9.3
HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 9.4-10.0
Violated in 20 structures by 4.69 A.
Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A):
1 out of 2 assignments used, quality = 0.99:
* QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.7-4.2 1682/2.3=96, 1686=93...(16)
HB3 LEU 45 - HD2 PRO 109 far 0 81 0 - 8.7-12.1
Violated in 0 structures by 0.00 A.
Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 4.16 A increased from 3.70 A):
3 out of 5 assignments used, quality = 0.99:
QD2 LEU 118 + HD2 PRO 109 OK 87 100 88 99 3.8-4.8 2.1/3940=55, 3689/3.0=50...(17)
* QD1 LEU 118 + HD2 PRO 109 OK 82 83 100 99 2.5-4.1 3940=63, 2.1/3939=42...(16)
QD1 LEU 93 + HD2 PRO 109 OK 72 76 100 95 3.5-4.2 3275/1.8=54, 3270/2.3=53...(6)
QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 7.3-8.2
QD2 LEU 86 - HD2 PRO 109 far 0 78 0 - 9.6-11.5
Violated in 0 structures by 0.00 A.
Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A):
1 out of 4 assignments used, quality = 1.00:
* HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100
QB GLU 114 - HD2 PRO 109 far 0 100 0 - 4.7-5.3
QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.4-6.0
HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 5.8-7.6
Violated in 0 structures by 0.00 A.
Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A):
0 out of 2 assignments used, quality = 0.00:
HA ALA 102 - HD2 PRO 109 far 0 99 0 - 8.7-9.3
HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 9.4-10.1
Violated in 20 structures by 4.80 A.
Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A):
1 out of 5 assignments used, quality = 1.00:
* HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100
QB GLU 114 - HG3 PRO 109 far 0 100 0 - 4.0-4.2
QB GLN 105 - HG3 PRO 109 far 0 93 0 - 6.2-7.5
HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 6.4-7.8
HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 8.3-8.8
Violated in 0 structures by 0.00 A.
Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A):
3 out of 7 assignments used, quality = 0.98:
* QD1 LEU 93 + HG3 PRO 109 OK 73 76 100 96 2.6-2.9 3270=63, 2.1/3266=57...(9)
QD2 LEU 118 + HG3 PRO 109 OK 71 100 73 98 3.6-4.6 3689/2.3=46, 3939/2.3=36...(16)
QD1 LEU 118 + HG3 PRO 109 OK 70 83 88 97 2.6-4.2 3940/2.3=42, 3689/2.3=29...(15)
QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 6.6-8.1
QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 8.2-8.8
QD2 LEU 86 - HG3 PRO 109 far 0 78 0 - 8.2-10.5
HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 8.8-10.5
Violated in 0 structures by 0.00 A.
Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A):
1 out of 3 assignments used, quality = 0.99:
* HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100
HA GLU 41 - HG3 PRO 109 far 0 100 0 - 7.7-10.6
HA LEU 87 - HG3 PRO 109 far 0 71 0 - 10.0-11.6
Violated in 0 structures by 0.00 A.
Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100
Violated in 0 structures by 0.00 A.
Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A):
1 out of 1 assignment used, quality = 1.00:
* HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100
Violated in 0 structures by 0.00 A.
Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 4.09 A increased from 3.64 A):
2 out of 5 assignments used, quality = 0.99:
QD2 LEU 118 + HB3 PRO 109 OK 97 97 100 100 3.4-4.3 3689/1.8=60...(17)
* QD1 LEU 118 + HB3 PRO 109 OK 64 65 100 98 3.9-4.4 3924/2.3=41, ~3689=40...(14)
QD2 LEU 86 - HB3 PRO 109 far 0 92 0 - 7.5-8.8
QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 7.8-8.1
QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 8.3-8.6
Violated in 0 structures by 0.00 A.
Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A):
1 out of 2 assignments used, quality = 0.99:
* QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 2.5-3.0 1682/2.3=76...(16)
HG LEU 62 - HB3 PRO 409 far 0 87 0 - 7.8-9.6
Violated in 0 structures by 0.00 A.
Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A):
1 out of 2 assignments used, quality = 1.00:
* HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100
HA GLU 41 - HB3 PRO 109 far 0 100 0 - 8.5-9.4
Violated in 0 structures by 0.00 A.
Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A):
0 out of 1 assignment used, quality = 0.00:
HD2 ARG 44 - HB3 PRO 109 far 0 78 0 - 7.2-8.1
Violated in 20 structures by 2.93 A.
Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A):
2 out of 7 assignments used, quality = 0.93:
QD2 LEU 118 + HB2 PRO 109 OK 85 97 100 87 1.9-2.8 3917/3704=24...(16)
* QD1 LEU 118 + HB2 PRO 109 OK 53 65 100 81 2.4-3.0 3940/3.0=19, 3924/2.3=19...(15)
QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 7.4-7.7
QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 7.7-13.0
QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 8.9-9.2
QD2 LEU 86 - HB2 PRO 109 far 0 92 0 - 9.0-10.3
QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 9.7-11.1
Violated in 0 structures by 0.00 A.
Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A):
0 out of 3 assignments used, quality = 0.00:
HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 6.5-6.9
HB3 ARG 124 - HB3 PRO 126 far 0 95 0 - 6.8-10.0
HB3 GLU 41 - HB2 PRO 109 far 0 99 0 - 9.1-10.1
Violated in 20 structures by 3.07 A.
Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A):
0 out of 2 assignments used, quality = 0.00:
HA LEU 86 - HB3 PRO 109 far 0 73 0 - 8.4-9.1
HA LEU 118 - HB3 PRO 109 far 0 68 0 - 8.4-8.9
Violated in 20 structures by 2.81 A.
Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.78 A):
0 out of 2 assignments used, quality = 0.00:
HA LEU 118 - HB2 PRO 109 far 0 83 0 - 6.8-7.4
HA GLU 99 - HB3 PRO 126 far 0 76 0 - 8.5-19.3
Violated in 20 structures by 3.33 A.
Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.71 A increased from 3.30 A):
1 out of 2 assignments used, quality = 0.97:
* H GLY 110 + HA PRO 109 OK 97 97 100 100 3.6-3.6 3.6=100
H GLU 113 - HA PRO 109 far 0 100 0 - 7.6-7.8
Violated in 0 structures by 0.00 A.
Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 5.00 A):
1 out of 2 assignments used, quality = 0.85:
* H GLY 110 + HB3 PRO 109 OK 85 85 100 100 2.5-2.9 4.3=100
H GLU 113 - HB3 PRO 109 far 2 98 3 - 5.6-5.8
Violated in 0 structures by 0.00 A.
Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.10 A):
1 out of 2 assignments used, quality = 0.97:
* H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.7-3.9 4.3=100
H GLU 113 - HB2 PRO 109 far 0 100 0 - 6.8-7.0
Violated in 0 structures by 0.00 A.
Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.93 A):
1 out of 3 assignments used, quality = 0.78:
* H ALA 115 + HG3 PRO 109 OK 78 78 100 100 3.8-4.2 3704/2.3=91, 3.1/1682=86...(20)
H VAL 104 - HG3 PRO 109 far 0 100 0 - 6.4-8.0
H GLU 41 - HG3 PRO 109 far 0 99 0 - 9.6-12.9
Violated in 0 structures by 0.00 A.
Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A):
0 out of 4 assignments used, quality = 0.00:
H ARG 124 - HG3 PRO 97 far 0 69 0 - 5.7-9.7
H VAL 104 - HG2 PRO 109 far 0 97 0 - 6.4-8.2
H VAL 104 - HG3 PRO 97 far 0 95 0 - 8.6-8.8
H GLU 41 - HG2 PRO 109 far 0 93 0 - 9.6-12.5
Violated in 20 structures by 2.31 A.
Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A):
1 out of 3 assignments used, quality = 1.00:
* H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.1-2.2 1261=100, 553/2.3=89...(15)
H GLN 107 - HB3 PRO 109 far 0 100 0 - 7.3-8.0
HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 7.7-8.4
Violated in 0 structures by 0.00 A.
Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A):
1 out of 3 assignments used, quality = 0.95:
* H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.4-2.5 3704/1.8=93, 1283=89...(18)
H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.8-9.0
H GLU 41 - HB3 PRO 109 far 0 100 0 - 9.7-11.5
Violated in 0 structures by 0.00 A.
Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A):
1 out of 3 assignments used, quality = 1.00:
* H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-3.9 1261/1.8=97, 553/2.3=89...(11)
HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 6.0-6.8
H GLN 107 - HB2 PRO 109 far 0 100 0 - 6.0-6.6
Violated in 0 structures by 0.00 A.
Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A):
1 out of 3 assignments used, quality = 0.95:
* H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.4-2.5 3704/1.8=93, 1283=89...(18)
H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.8-9.0
H GLU 41 - HB3 PRO 109 far 0 100 0 - 9.7-11.5
Violated in 0 structures by 0.00 A.
Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A):
1 out of 5 assignments used, quality = 0.94:
* H ALA 115 + HB2 PRO 109 OK 94 95 100 100 2.8-3.0 1283/1.8=74, 573/2.3=41...(18)
H GLY 128 - HB3 PRO 126 far 4 78 5 - 4.0-8.0
H VAL 104 - HB2 PRO 109 far 0 99 0 - 7.6-7.8
H GLY 121 - HB2 PRO 109 far 0 99 0 - 9.2-9.9
H GLY 121 - HB3 PRO 126 far 0 97 0 - 10.0-16.1
Violated in 0 structures by 0.00 A.
Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A):
1 out of 1 assignment used, quality = 0.99:
* H ARG 108 + HD2 PRO 109 OK 99 100 100 99 2.5-3.2 4.8=84, 3709/1.8=72...(7)
Violated in 0 structures by 0.00 A.
Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A):
3 out of 3 assignments used, quality = 1.00:
* H GLN 107 + HD2 PRO 109 OK 99 100 100 100 3.5-5.3 529/1.8=93, 491/3706=78...(5)
H SER 111 + HD2 PRO 109 OK 95 95 100 100 4.9-5.7 1261/3.0=88, 1262/2.3=88...(9)
HE21 GLN 107 + HD2 PRO 109 OK 23 85 63 44 4.8-6.4 3920/3940=25...(3)
Violated in 0 structures by 0.00 A.
Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A):
3 out of 3 assignments used, quality = 1.00:
* H GLN 107 + HD3 PRO 109 OK 100 100 100 100 4.1-4.8 529=97, 491/4.8=74...(7)
H SER 111 + HD3 PRO 109 OK 95 95 100 100 4.9-5.6 1261/3.0=88, 1262/2.3=88...(10)
HE21 GLN 107 + HD3 PRO 109 OK 26 85 38 80 4.7-6.6 4.0/3616=51, 6.9/529=38...(7)
Violated in 0 structures by 0.00 A.
Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.84 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 108 + HD3 PRO 109 OK 100 100 100 100 2.5-3.1 4.8=100
Violated in 0 structures by 0.00 A.
Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.70 A increased from 4.18 A):
1 out of 2 assignments used, quality = 0.94:
HA PRO 109 + HA2 GLY 110 OK 94 100 100 95 4.6-4.6 553/3.5=62, 2.3/3714=56...(5)
HA GLU 41 - HA2 GLY 110 lone 1 99 100 1 4.2-5.0
Violated in 0 structures by 0.00 A.
Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A):
2 out of 6 assignments used, quality = 0.97:
* QB GLU 114 + HA2 GLY 110 OK 88 89 100 99 4.4-4.7 3857/3.5=78...(7)
HG2 PRO 109 + HA2 GLY 110 OK 76 98 78 99 4.6-6.3 2.3/3714=72, 3.8/3711=68...(6)
HG3 PRO 40 - HA2 GLY 110 far 0 93 0 - 6.0-8.4
QB GLU 85 - HA2 GLY 110 far 0 68 0 - 9.1-9.7
QB GLN 105 - HA2 GLY 110 far 0 100 0 - 9.9-10.5
HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.9-10.0
Violated in 0 structures by 0.00 A.
Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.98 A increased from 4.69 A):
1 out of 3 assignments used, quality = 0.92:
* QD1 LEU 89 + HA2 GLY 110 OK 92 93 100 98 3.5-4.9 3715/1.8=85, 1264/3.5=75
QD1 LEU 45 - HA2 GLY 110 far 0 87 0 - 6.1-8.6
QD2 LEU 93 - HA2 GLY 110 far 0 100 0 - 6.8-8.0
Violated in 0 structures by 0.00 A.
Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A):
1 out of 3 assignments used, quality = 1.00:
HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.5-4.6 2.3/3711=90, 1261/3.5=87...(7)
HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 9.3-9.4
HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 9.8-10.2
Violated in 0 structures by 0.00 A.
Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A):
1 out of 4 assignments used, quality = 0.89:
* QD1 LEU 89 + HA3 GLY 110 OK 89 93 100 96 2.4-3.6 3713/1.8=74, 1264/3.5=71
QD1 LEU 45 - HA3 GLY 110 far 0 87 0 - 5.6-8.0
QD2 LEU 93 - HA3 GLY 110 far 0 100 0 - 6.1-7.2
HG LEU 73 - HA3 GLY 110 far 0 97 0 - 9.9-11.1
Violated in 0 structures by 0.00 A.
Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal):
1 out of 1 assignment used, quality = 0.99:
* HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100
Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A):
1 out of 2 assignments used, quality = 0.99:
* H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.1-3.3 3.5=100
H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.5-10.2
Violated in 0 structures by 0.00 A.
Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.60 A):
1 out of 2 assignments used, quality = 1.00:
* H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.9-2.9 2.9=100
H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.6-7.9
Violated in 0 structures by 0.00 A.
Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.25 A):
1 out of 2 assignments used, quality = 0.99:
* H SER 111 + HA3 GLY 110 OK 99 99 100 100 3.3-3.4 3.5=100
H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.2-9.9
Violated in 0 structures by 0.00 A.
Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A):
1 out of 3 assignments used, quality = 0.96:
* H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.4 2.9=100
H GLU 113 - HA3 GLY 110 far 0 100 0 - 8.0-8.3
H VAL 88 - HA3 GLY 110 far 0 60 0 - 9.8-10.4
Violated in 0 structures by 0.00 A.
Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100
HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.9-5.7
HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.8-10.1
Violated in 0 structures by 0.00 A.
Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 4.13 A increased from 3.88 A):
1 out of 2 assignments used, quality = 0.58:
HA2 GLY 110 + HB3 SER 111 OK 58 76 93 83 4.0-5.2 3.5/557=58, 2.9/3725=24...(5)
HD2 PRO 40 - HB3 SER 111 far 0 100 0 - 8.3-10.2
Violated in 2 structures by 0.06 A.
Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A):
1 out of 1 assignment used, quality = 1.00:
* HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.2-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.05 A):
1 out of 1 assignment used, quality = 1.00:
* H SER 111 + HB3 SER 111 OK 100 100 100 100 2.8-3.9 4.1=100
Violated in 0 structures by 0.00 A.
Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A):
2 out of 3 assignments used, quality = 1.00:
* H GLU 113 + HB3 SER 111 OK 100 100 100 100 3.8-4.2 550/1.8=93, 545/3.0=66...(6)
H GLY 110 + HB3 SER 111 OK 87 96 93 99 5.0-6.3 2.9/3722=75, 537/557=73...(5)
H VAL 88 - HB3 SER 111 far 0 60 0 - 6.8-9.2
Violated in 0 structures by 0.00 A.
Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A):
1 out of 1 assignment used, quality = 1.00:
* HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.8-2.8 3.0=100
Violated in 0 structures by 0.00 A.
Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100
HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.6-4.7
Violated in 0 structures by 0.00 A.
Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A):
1 out of 3 assignments used, quality = 0.60:
* HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.4-3.7 1.8/3734=76, 4.6=66...(11)
HA2 GLY 110 - HB2 SER 111 far 5 90 5 - 4.0-5.7
HD2 PRO 40 - HB2 SER 111 far 0 97 0 - 8.3-11.7
Violated in 0 structures by 0.00 A.
Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A):
1 out of 3 assignments used, quality = 1.00:
* HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.8-2.8 3.0=100
HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.5-4.5
HA ARG 108 - HA SER 111 far 0 99 0 - 8.6-9.0
Violated in 0 structures by 0.00 A.
Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A):
1 out of 5 assignments used, quality = 0.95:
* HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.4-2.5 3.8=98, 1.8/3732=77...(12)
HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.6-4.7
HA GLU 113 - HA SER 111 far 0 81 0 - 7.0-7.1
HD2 PRO 40 - HA SER 111 far 0 68 0 - 9.5-10.9
HA ARG 66 - HA SER 411 far 0 85 0 - 9.6-10.2
Violated in 0 structures by 0.00 A.
Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.74 A):
1 out of 4 assignments used, quality = 1.00:
* HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 3.0=100
HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4
HA PHE 92 - HA SER 111 far 0 100 0 - 9.4-10.1
HA GLN 91 - HA SER 111 far 0 85 0 - 9.9-10.5
Violated in 0 structures by 0.00 A.
Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.6-2.7 3.8=87, 1.8/3730=69...(11)
Violated in 0 structures by 0.00 A.
Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A):
1 out of 1 assignment used, quality = 0.99:
* HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 2.0-3.5 3763/1.8=69, 4.6=64...(11)
Violated in 0 structures by 0.00 A.
Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A):
1 out of 1 assignment used, quality = 0.99:
* HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 2.0-2.3 3763=87, 1.8/3728=75...(10)
Violated in 0 structures by 0.00 A.
Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A):
1 out of 1 assignment used, quality = 1.00:
* H SER 111 + HB2 SER 111 OK 100 100 100 100 2.9-3.7 4.1=100
Violated in 0 structures by 0.00 A.
Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A):
1 out of 3 assignments used, quality = 1.00:
* H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.3-2.5 550=100, 545/3.0=61...(5)
H GLY 110 - HB2 SER 111 far 0 96 0 - 5.2-6.2
H VAL 88 - HB2 SER 111 far 0 60 0 - 7.4-8.4
Violated in 0 structures by 0.00 A.
Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A):
1 out of 4 assignments used, quality = 0.89:
* QD1 LEU 89 + HA SER 111 OK 89 92 100 97 1.9-3.8 3193=76, 1264/2.9=56...(6)
QD2 LEU 93 - HA SER 111 far 0 100 0 - 5.4-7.3
HG LEU 73 - HA SER 111 far 0 98 0 - 8.9-10.1
QD1 LEU 45 - HA SER 111 far 0 85 0 - 9.1-11.4
Violated in 0 structures by 0.00 A.
Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A):
1 out of 5 assignments used, quality = 0.87:
* QB GLU 114 + HB3 SER 111 OK 87 95 100 92 3.3-5.1 3857/557=77, ~572=36...(5)
QB GLU 85 - HB3 SER 111 far 6 78 8 - 4.5-6.7
HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 5.9-6.9
HG2 PRO 109 - HB3 SER 111 far 0 100 0 - 5.9-7.0
HG3 PRO 40 - HB3 SER 111 far 0 97 0 - 6.6-9.1
Violated in 0 structures by 0.00 A.
Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A):
1 out of 3 assignments used, quality = 0.83:
* HB3 PRO 109 + HB3 SER 111 OK 83 99 93 91 4.4-5.8 1261/557=69, 3740/1.8=42...(4)
HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 5.7-6.8
HB3 GLU 113 - HB3 SER 111 far 0 73 0 - 6.2-6.5
Violated in 1 structures by 0.05 A.
Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.01 A):
1 out of 2 assignments used, quality = 0.77:
* HB3 PRO 109 + HB2 SER 111 OK 77 92 100 84 4.7-5.0 1261/554=70, 3739/1.8=47
QB ARG 66 - HB2 SER 411 far 0 97 0 - 7.8-8.6
Violated in 0 structures by 0.00 A.
Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.86 A):
1 out of 5 assignments used, quality = 0.97:
* HB2 LEU 89 + HA PRO 112 OK 97 100 100 97 4.5-4.9 3.2/3744=87, 3758/3.6=36...(6)
HG3 GLU 85 - HA PRO 112 far 0 99 0 - 6.9-7.7
HG3 GLU 114 - HA PRO 112 far 0 100 0 - 7.0-7.4
HB VAL 119 - HA PRO 112 far 0 100 0 - 7.7-9.5
HG2 PRO 58 - HA PRO 412 far 0 99 0 - 8.4-8.9
Violated in 5 structures by 0.01 A.
Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A):
2 out of 2 assignments used, quality = 0.98:
* QB ALA 115 + HA PRO 112 OK 94 100 100 94 2.8-3.3 1680/3744=55, 180/111=42...(9)
HG LEU 62 + HA PRO 412 OK 66 99 68 100 3.7-5.4 2.1/3746=49, 2.1/3745=46...(20)
Violated in 0 structures by 0.00 A.
Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A):
1 out of 7 assignments used, quality = 1.00:
* QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 3.6-3.8 3796/2.3=80, 3794/2.3=79...(11)
QD1 LEU 93 - HA PRO 112 poor 12 60 20 - 4.8-5.2
QD1 LEU 118 - HA PRO 112 far 0 68 0 - 6.3-7.0
QD2 LEU 118 - HA PRO 112 far 0 98 0 - 6.6-7.3
QD2 LEU 86 - HA PRO 112 far 0 90 0 - 7.0-7.8
QG2 ILE 100 - HA PRO 112 far 0 99 0 - 8.3-8.7
HB3 LEU 96 - HA PRO 112 far 0 93 0 - 9.7-10.3
Violated in 0 structures by 0.00 A.
Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A):
1 out of 4 assignments used, quality = 0.80:
* QD2 LEU 89 + HA PRO 112 OK 80 90 100 89 1.8-2.3 1287/3804=31...(10)
QD1 LEU 65 - HA PRO 412 far 0 100 0 - 4.5-5.9
QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.4-7.9
QD2 LEU 45 - HA PRO 112 far 0 73 0 - 10.0-14.7
Violated in 0 structures by 0.00 A.
Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A):
1 out of 1 assignment used, quality = 0.85:
QD1 LEU 62 + HA PRO 412 OK 85 85 100 100 3.5-4.1 3792/2.3=81, 2.1/3746=77...(19)
Violated in 0 structures by 0.00 A.
Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A):
1 out of 1 assignment used, quality = 1.00:
QD2 LEU 62 + HA PRO 412 OK 100 100 100 100 2.4-2.8 8210/2.3=86, 3751/2.3=71...(21)
Violated in 0 structures by 0.00 A.
Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A):
1 out of 3 assignments used, quality = 1.00:
QD2 LEU 62 + HG3 PRO 412 OK 100 100 100 100 3.5-3.7 8210/2.3=83, 2.1/3779=73...(16)
QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 8.7-9.8
QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 9.7-11.2
Violated in 0 structures by 0.00 A.
Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.14 A increased from 4.57 A):
1 out of 1 assignment used, quality = 0.85:
QD1 LEU 62 + HG3 PRO 412 OK 85 85 100 100 2.8-5.1 2.1/3779=94, 2.1/3747=94...(16)
Violated in 0 structures by 0.00 A.
Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A):
1 out of 3 assignments used, quality = 1.00:
QD2 LEU 62 + HG2 PRO 412 OK 100 100 100 100 3.5-3.7 8210/2.3=96, 3747/1.8=93...(19)
QD1 LEU 73 - HG2 PRO 412 far 0 100 0 - 7.4-8.5
QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 8.6-10.0
Violated in 0 structures by 0.00 A.
Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.50 A increased from 5.09 A):
1 out of 1 assignment used, quality = 0.96:
QD1 LEU 62 + HG2 PRO 412 OK 96 96 100 100 3.9-5.8 3792/2.3=95, 2.1/3749=90...(17)
Violated in 16 structures by 0.15 A.
Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A):
1 out of 3 assignments used, quality = 1.00:
QD2 LEU 62 + HB3 PRO 412 OK 100 100 100 100 2.2-2.5 8210/1.8=93, 3747/2.3=73...(25)
QD1 LEU 73 - HB3 PRO 412 far 0 100 0 - 8.3-9.6
QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 10.0-11.0
Violated in 0 structures by 0.00 A.
Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.97 A):
1 out of 3 assignments used, quality = 1.00:
QD2 LEU 62 + HB2 PRO 412 OK 100 100 100 100 1.7-1.7 2266=100, 2.1/3792=70...(24)
QD1 LEU 73 - HB2 PRO 412 far 0 100 0 - 9.1-10.5
HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 9.1-9.7
Violated in 0 structures by 0.00 A.
Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A):
1 out of 4 assignments used, quality = 0.68:
* QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 100 3.2-4.5 3737/3.8=60, 3775/1.8=55...(10)
QD2 LEU 93 - HD3 PRO 112 far 0 99 0 - 5.8-7.8
HG LEU 73 - HD3 PRO 112 far 0 100 0 - 8.6-10.1
Violated in 0 structures by 0.00 A.
Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.17 A):
1 out of 5 assignments used, quality = 1.00:
* HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.6-2.0 1.8/3758=83, 3774/1.8=76...(12)
HB3 LEU 86 - HD3 PRO 112 far 2 100 3 - 5.6-6.4
HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 6.3-7.0
HB3 LEU 65 - HD3 PRO 412 far 0 95 0 - 6.7-9.9
Violated in 0 structures by 0.00 A.
Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A):
1 out of 5 assignments used, quality = 1.00:
* HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100
HG LEU 86 - HD3 PRO 112 far 0 81 0 - 5.5-6.8
HG LEU 87 - HD3 PRO 112 far 0 87 0 - 6.9-7.5
HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 9.2-10.0
HG LEU 84 - HD3 PRO 112 far 0 99 0 - 9.6-10.9
Violated in 0 structures by 0.00 A.
Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A):
1 out of 4 assignments used, quality = 0.98:
* HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100
HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.4-6.6
HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 7.4-7.4
QB ALA 61 - HD3 PRO 412 far 0 99 0 - 9.0-9.3
Violated in 0 structures by 0.00 A.
Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A):
1 out of 2 assignments used, quality = 0.97:
* HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-2.3 2.3=100
HB3 CYS 69 - HD3 PRO 412 far 0 87 0 - 8.7-9.1
Violated in 0 structures by 0.00 A.
Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A):
1 out of 4 assignments used, quality = 0.78:
* HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 100 3.0-3.2 1.8/3754=70, 3.2/3753=67...(11)
HG3 GLU 85 - HD3 PRO 112 poor 6 60 45 21 5.2-5.9 3030/8202=13, ~3784=9
HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 6.8-7.1
HG2 PRO 40 - HD3 PRO 112 far 0 81 0 - 9.1-10.3
Violated in 0 structures by 0.00 A.
Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A):
0 out of 1 assignment used, quality = 0.00:
HB2 GLU 41 - HD3 PRO 112 far 0 100 0 - 9.3-10.6
Violated in 20 structures by 5.69 A.
Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A):
1 out of 5 assignments used, quality = 1.00:
* HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100
HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.5-5.5
HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.8-6.9
HA LEU 62 - HD2 PRO 412 far 0 60 0 - 7.6-7.8
HA ARG 66 - HD2 PRO 412 far 0 97 0 - 7.7-8.4
Violated in 0 structures by 0.00 A.
Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100
Violated in 0 structures by 0.00 A.
Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.46 A):
1 out of 2 assignments used, quality = 0.98:
* HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.4-3.7 4.6=90, 3734/1.8=86...(11)
HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.7-6.9
Violated in 0 structures by 0.00 A.
Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 2.0-2.3 3734=99, 1.8/3733=80...(10)
HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 7.0-7.0
Violated in 0 structures by 0.00 A.
Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A):
1 out of 1 assignment used, quality = 0.99:
* HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.4-2.5 3.8=100
Violated in 0 structures by 0.00 A.
Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A):
1 out of 1 assignment used, quality = 1.00:
* HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.6-2.7 3.8=100
Violated in 0 structures by 0.00 A.
Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.94 A):
1 out of 1 assignment used, quality = 0.90:
HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.7-4.8 3732/2.3=86, 3730/2.3=85...(11)
Violated in 0 structures by 0.00 A.
Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A):
1 out of 1 assignment used, quality = 1.00:
HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.6-4.7 3732/2.3=95, 3730/2.3=93...(11)
Violated in 0 structures by 0.00 A.
Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A):
2 out of 4 assignments used, quality = 1.00:
HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100
* HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 2.0-3.5 3733=96, 1.8/3734=79...(11)
HA GLN 59 - HD2 PRO 412 far 0 63 0 - 9.0-9.5
HA PHE 92 - HD2 PRO 112 far 0 98 0 - 9.0-9.8
Violated in 0 structures by 0.00 A.
Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A):
2 out of 5 assignments used, quality = 1.00:
* HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100
HB3 SER 111 + HD3 PRO 112 OK 97 97 100 100 3.1-4.6 3733/1.8=79, 4.6=73...(11)
HA PHE 92 - HD3 PRO 112 far 0 98 0 - 7.9-8.7
HA GLN 91 - HD3 PRO 112 far 0 93 0 - 8.6-9.2
HA GLN 59 - HD3 PRO 412 far 0 63 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A):
1 out of 2 assignments used, quality = 1.00:
* HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100
HB3 CYS 69 - HD2 PRO 412 far 0 71 0 - 9.7-10.3
Violated in 0 structures by 0.00 A.
Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.75 A increased from 4.47 A):
1 out of 2 assignments used, quality = 0.54:
HB2 GLU 113 + HD2 PRO 112 OK 54 65 100 82 4.5-4.6 1268/549=78, ~3801=15
HB2 GLU 41 - HD2 PRO 112 far 0 99 0 - 9.0-10.3
Violated in 0 structures by 0.00 A.
Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A):
1 out of 4 assignments used, quality = 1.00:
* HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100
HG LEU 86 - HD2 PRO 112 far 0 81 0 - 5.3-6.9
HG LEU 87 - HD2 PRO 112 far 0 87 0 - 8.0-9.0
HG LEU 84 - HD2 PRO 112 far 0 99 0 - 9.7-11.6
Violated in 0 structures by 0.00 A.
Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A):
1 out of 4 assignments used, quality = 0.98:
* HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100
HB3 GLU 113 - HD2 PRO 112 far 0 85 0 - 5.9-5.9
HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.2-6.3
QB ALA 61 - HD2 PRO 412 far 0 99 0 - 9.4-9.6
Violated in 0 structures by 0.00 A.
Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.31 A):
1 out of 4 assignments used, quality = 1.00:
* HB3 LEU 89 + HD2 PRO 112 OK 100 100 100 100 3.0-3.3 3754/1.8=82, ~3758=66...(8)
HB3 LEU 86 - HD2 PRO 112 far 2 98 3 - 5.4-7.1
HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 6.2-6.7
HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 7.8-10.7
Violated in 0 structures by 0.00 A.
Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 5.50 A increased from 4.70 A):
1 out of 3 assignments used, quality = 0.68:
* QD1 LEU 89 + HD2 PRO 112 OK 68 68 100 100 4.1-5.6 3753/1.8=97...(9)
QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 6.4-8.4
HG LEU 73 - HD2 PRO 112 far 0 100 0 - 9.0-10.9
Violated in 12 structures by 0.03 A.
Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A):
0 out of 4 assignments used, quality = 0.00:
QD2 LEU 89 - HG3 PRO 112 far 0 90 0 - 4.8-5.1
QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 5.2-6.6
QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 6.6-7.1
QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 8.9-9.5
Violated in 20 structures by 1.29 A.
Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A):
1 out of 5 assignments used, quality = 1.00:
* QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 3.0-3.4 3796/2.3=59, 3794/2.3=58...(13)
QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 5.2-5.9
QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 7.7-8.1
QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 8.7-9.0
QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 9.1-9.5
Violated in 0 structures by 0.00 A.
Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 5.08 A increased from 4.28 A):
1 out of 2 assignments used, quality = 0.99:
QG2 VAL 88 + HG3 PRO 112 OK 99 99 100 100 4.4-5.1 2.1/3777=98, 3149/1.8=97...(10)
QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 8.8-9.3
Violated in 2 structures by 0.00 A.
Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.14 A):
1 out of 3 assignments used, quality = 0.42:
HG LEU 62 + HG3 PRO 412 OK 42 63 68 100 3.5-5.8 2.1/3747=71, ~8210=50...(21)
HB3 LEU 65 - HG3 PRO 412 far 0 90 0 - 6.3-8.9
HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 7.0-8.2
Violated in 4 structures by 0.32 A.
Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A):
1 out of 6 assignments used, quality = 1.00:
* HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100
HA GLU 113 - HG3 PRO 112 far 5 96 5 - 4.3-4.3
HA LEU 62 - HG3 PRO 412 far 0 60 0 - 5.5-5.8
HA ARG 66 - HG3 PRO 412 far 0 97 0 - 6.2-6.9
HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.9-9.0
HA GLU 81 - HG3 PRO 112 far 0 76 0 - 9.3-10.4
Violated in 0 structures by 0.00 A.
Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100
Violated in 0 structures by 0.00 A.
Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A):
1 out of 6 assignments used, quality = 1.00:
* HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100
HA ARG 66 - HG2 PRO 412 far 0 97 0 - 5.2-5.8
HA LEU 62 - HG2 PRO 412 far 0 60 0 - 5.4-5.8
HA GLU 113 - HG2 PRO 112 far 0 96 0 - 5.8-5.9
HA GLU 81 - HG2 PRO 112 far 0 76 0 - 8.7-9.6
HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 9.2-9.3
Violated in 0 structures by 0.00 A.
Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100
Violated in 0 structures by 0.00 A.
Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A):
1 out of 6 assignments used, quality = 1.00:
* HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100
QB GLU 85 - HG2 PRO 112 poor 19 81 98 24 3.2-4.2 3033/3789=16...(3)
QB GLU 114 - HG2 PRO 112 far 0 96 0 - 7.3-7.7
HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.8-9.4
QB GLN 59 - HG2 PRO 412 far 0 99 0 - 9.2-9.8
QB GLU 67 - HG2 PRO 412 far 0 83 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A):
1 out of 4 assignments used, quality = 0.98:
* HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-2.3 2.3=100
HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 6.8-6.9
QB ALA 61 - HG2 PRO 412 far 0 99 0 - 7.8-8.2
HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 8.0-8.2
Violated in 0 structures by 0.00 A.
Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A):
1 out of 5 assignments used, quality = 1.00:
* HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100
HG LEU 86 - HG2 PRO 112 far 0 81 0 - 6.0-7.7
HG LEU 87 - HG2 PRO 112 far 0 87 0 - 6.6-7.3
HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 8.4-9.2
HG LEU 84 - HG2 PRO 112 far 0 99 0 - 8.4-9.6
Violated in 0 structures by 0.00 A.
Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.42 A):
1 out of 4 assignments used, quality = 0.68:
* HB3 LEU 89 + HG2 PRO 112 OK 68 71 100 96 3.6-4.0 4.0/3811=49, ~3758=43...(10)
HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 5.1-8.3
HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 6.5-7.1
HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A):
1 out of 2 assignments used, quality = 0.99:
* QG2 VAL 88 + HG2 PRO 112 OK 99 99 100 100 2.9-3.9 3149=99, 2.1/3789=90...(11)
QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 9.4-9.7
Violated in 0 structures by 0.00 A.
Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A):
1 out of 5 assignments used, quality = 1.00:
* QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.8-2.5 3777/1.8=90, 2.1/3149=79...(12)
QD2 LEU 86 - HG2 PRO 112 far 5 90 5 - 4.8-5.5
QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 7.4-7.7
QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 9.5-10.0
QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 9.6-10.2
Violated in 0 structures by 0.00 A.
Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 5.44 A increased from 4.58 A):
2 out of 5 assignments used, quality = 0.81:
QD1 LEU 65 + HG2 PRO 412 OK 66 92 80 89 4.4-6.3 2261/3749=72...(3)
QD1 LEU 87 + HG2 PRO 112 OK 45 60 100 75 5.2-5.6 1132/3811=65, 1123/1116=26
QD2 LEU 93 - HG2 PRO 112 far 0 60 0 - 6.7-8.7
QD1 LEU 84 - HG2 PRO 112 far 0 60 0 - 7.9-8.4
HG LEU 73 - HG2 PRO 112 far 0 76 0 - 9.2-11.4
Violated in 0 structures by 0.00 A.
Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.72 A increased from 4.20 A):
1 out of 1 assignment used, quality = 0.96:
QD1 LEU 62 + HB3 PRO 412 OK 96 96 100 100 3.5-4.6 3792/1.8=91, 2.1/3751=83...(23)
Violated in 0 structures by 0.00 A.
Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A):
1 out of 1 assignment used, quality = 0.85:
QD1 LEU 62 + HB2 PRO 412 OK 85 85 100 100 1.9-3.6 2.1/2266=81, 3745/2.3=58...(24)
Violated in 0 structures by 0.00 A.
Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.59 A increased from 4.08 A):
2 out of 5 assignments used, quality = 0.99:
* QD2 LEU 89 + HB2 PRO 112 OK 90 90 100 100 4.2-4.6 3744/2.3=94, 3795/1.8=44...(12)
QD1 LEU 65 + HB2 PRO 412 OK 90 100 98 92 3.6-4.8 2361/2266=69...(6)
QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 6.7-7.1
QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 7.9-9.9
QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A):
1 out of 7 assignments used, quality = 1.00:
* QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 2.2-2.6 3796/1.8=76, 3777/2.3=74...(15)
QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 6.9-7.6
QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 7.0-7.4
QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.3-8.8
QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 8.3-8.9
QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 9.7-10.2
QG2 VAL 77 - HB3 PRO 38 far 0 66 0 - 9.7-10.8
Violated in 0 structures by 0.00 A.
Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A):
2 out of 4 assignments used, quality = 0.99:
* QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 3.3-3.7 3744/2.3=89, ~3753=37...(12)
QD1 LEU 65 + HB3 PRO 412 OK 85 100 93 92 3.3-5.0 2361/3751=48...(7)
QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 5.7-6.2
QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 9.3-9.8
Violated in 0 structures by 0.00 A.
Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A):
1 out of 6 assignments used, quality = 1.00:
* QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.7-1.9 3794/1.8=74, 3777/2.3=73...(17)
QD1 LEU 93 - HB3 PRO 112 far 0 60 0 - 6.0-6.4
QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 6.3-7.1
QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 8.2-8.9
QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 8.5-9.1
QG2 ILE 100 - HB3 PRO 112 far 0 99 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A):
1 out of 4 assignments used, quality = 1.00:
* HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100
HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 8.4-8.9
HG LEU 86 - HB2 PRO 112 far 0 81 0 - 8.5-10.1
HG LEU 87 - HB2 PRO 112 far 0 87 0 - 8.7-9.4
Violated in 0 structures by 0.00 A.
Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A):
1 out of 8 assignments used, quality = 1.00:
* HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100
HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.8-5.9
QB ALA 61 - HB2 PRO 412 far 0 83 0 - 6.0-6.2
HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 7.1-8.1
QB ARG 46 - HB3 PRO 38 far 0 80 0 - 7.2-8.0
HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.4-7.7
HG LEU 118 - HB2 PRO 112 far 0 81 0 - 9.3-9.7
HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 9.8-12.3
Violated in 0 structures by 0.00 A.
Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.42 A):
1 out of 1 assignment used, quality = 1.00:
* HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A):
2 out of 6 assignments used, quality = 1.00:
* HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100
HA LEU 62 + HB3 PRO 412 OK 49 60 95 86 4.4-4.8 4.0/3751=49, 4.0/3791=44...(7)
HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.5-5.6
HA ARG 66 - HB3 PRO 412 far 0 97 0 - 5.9-6.8
HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 9.3-9.4
HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 9.6-10.2
Violated in 0 structures by 0.00 A.
Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A):
3 out of 6 assignments used, quality = 1.00:
* HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100
HA GLU 113 + HB2 PRO 112 OK 94 96 100 98 4.0-4.1 3836/2266=46...(13)
HA LEU 62 + HB2 PRO 412 OK 51 60 100 86 3.6-4.0 4.0/2266=51, 4.0/3792=46...(6)
HA ARG 66 - HB2 PRO 412 far 0 97 0 - 6.0-6.8
HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.9-10.0
HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 10.0-10.5
Violated in 0 structures by 0.00 A.
Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.16 A):
1 out of 2 assignments used, quality = 1.00:
* HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100
HA GLN 64 - HB2 PRO 412 far 0 93 0 - 9.5-10.2
Violated in 0 structures by 0.00 A.
Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A):
1 out of 3 assignments used, quality = 0.95:
* H GLU 114 + HA PRO 112 OK 95 96 100 100 4.4-4.6 535/3.6=85, 534/3804=76...(8)
H LEU 118 - HA PRO 112 far 0 90 0 - 8.1-8.6
H ALA 61 - HA PRO 412 far 0 63 0 - 9.1-9.5
Violated in 0 structures by 0.00 A.
Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A):
1 out of 1 assignment used, quality = 0.96:
* H ALA 115 + HA PRO 112 OK 96 98 100 98 3.7-4.0 1287/3744=66, 564/3.6=53...(9)
Violated in 0 structures by 0.00 A.
Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.77 A increased from 4.49 A):
2 out of 2 assignments used, quality = 0.97:
H LEU 89 + HA PRO 112 OK 85 85 100 100 4.4-4.8 4.7/3744=62...(10)
* H ALA 116 + HA PRO 112 OK 80 81 100 99 4.2-4.6 565/3804=60, 544/3.6=50...(10)
Violated in 0 structures by 0.00 A.
Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A):
2 out of 4 assignments used, quality = 0.97:
H GLU 114 + HB2 PRO 112 OK 96 99 100 96 5.3-5.5 535/4.3=80, 3803/2.3=57...(5)
* H ALA 43 + HB3 PRO 38 OK 35 59 100 59 4.9-5.2 ~1528=58
HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 8.4-10.1
H LEU 118 - HB2 PRO 112 far 0 100 0 - 9.7-10.1
Violated in 0 structures by 0.00 A.
Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.44 A):
2 out of 3 assignments used, quality = 0.96:
* H GLU 113 + HB3 PRO 112 OK 93 93 100 100 4.0-4.2 4.3=100
H VAL 88 + HB3 PRO 112 OK 45 89 58 88 4.8-5.2 4.1/3796=57, 1116/2.3=44...(4)
H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.4-8.5
Violated in 0 structures by 0.00 A.
Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A):
1 out of 3 assignments used, quality = 0.93:
* H GLU 113 + HA PRO 112 OK 93 93 100 100 3.5-3.5 3.6=100
H GLY 110 - HA PRO 112 far 0 73 0 - 6.7-6.8
H VAL 88 - HA PRO 112 far 0 89 0 - 6.8-7.1
Violated in 0 structures by 0.00 A.
Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A):
1 out of 3 assignments used, quality = 0.93:
* H GLU 113 + HB2 PRO 112 OK 93 93 100 100 3.2-3.4 4.3=100
H VAL 88 - HB2 PRO 112 far 0 89 0 - 6.1-6.5
H GLY 110 - HB2 PRO 112 far 0 73 0 - 9.1-9.2
Violated in 0 structures by 0.00 A.
Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A):
1 out of 3 assignments used, quality = 1.00:
* H LEU 89 + HG2 PRO 112 OK 100 100 100 100 3.1-3.5 470/2.3=80, 3813/1.8=69...(10)
H ALA 116 - HG2 PRO 112 far 0 100 0 - 7.4-7.7
H LEU 68 - HG2 PRO 412 far 0 100 0 - 9.2-10.1
Violated in 0 structures by 0.00 A.
Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A):
2 out of 3 assignments used, quality = 0.99:
H GLU 113 + HG2 PRO 112 OK 93 93 100 100 3.7-3.9 549/2.3=84, 3814/1.8=80...(7)
H VAL 88 + HG2 PRO 112 OK 88 89 100 99 3.9-4.6 1121/3149=65...(9)
H GLY 110 - HG2 PRO 112 far 0 73 0 - 9.0-9.1
Violated in 0 structures by 0.00 A.
Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.96 A increased from 4.67 A):
1 out of 3 assignments used, quality = 0.97:
* H LEU 89 + HG3 PRO 112 OK 97 97 100 100 4.6-5.1 1129/1.8=94, 470/2.3=72...(7)
H ALA 116 - HG3 PRO 112 far 0 96 0 - 6.3-6.6
H GLN 59 - HG3 PRO 412 far 0 63 0 - 9.3-9.8
Violated in 1 structures by 0.01 A.
Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A):
1 out of 3 assignments used, quality = 0.93:
H GLU 113 + HG3 PRO 112 OK 93 93 100 99 2.2-2.4 549/2.3=84, 2316/8268=53...(7)
H VAL 88 - HG3 PRO 112 far 0 89 0 - 5.6-6.4
H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.8-8.9
Violated in 0 structures by 0.00 A.
Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A):
1 out of 3 assignments used, quality = 0.93:
* H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-2.7 549=92, 3814/2.3=79...(10)
H VAL 88 - HD2 PRO 112 far 4 89 5 - 5.4-6.4
H GLY 110 - HD2 PRO 112 far 0 73 0 - 7.1-7.2
Violated in 0 structures by 0.00 A.
Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A):
2 out of 3 assignments used, quality = 0.99:
* H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-3.8 549/1.8=93, 3814/2.3=82...(10)
H VAL 88 + HD3 PRO 112 OK 85 89 100 96 4.2-4.9 1116/2.3=54, 4.6/470=40...(8)
H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.9-7.1
Violated in 0 structures by 0.00 A.
Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.89 A increased from 4.34 A):
1 out of 3 assignments used, quality = 0.93:
H GLU 114 + HG2 GLU 113 OK 93 93 100 100 4.1-4.7 3.5/1429=78, 3819/1.8=72...(6)
H GLU 85 - HG2 GLU 113 far 0 60 0 - 7.6-9.0
H LEU 118 - HG2 GLU 113 far 0 97 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A):
1 out of 3 assignments used, quality = 0.93:
* H GLU 113 + HG2 GLU 113 OK 93 93 100 100 2.1-2.9 1266=86, 1267/1.8=81...(11)
H VAL 88 - HG2 GLU 113 far 0 89 0 - 7.8-9.0
H GLY 110 - HG2 GLU 113 far 0 73 0 - 9.5-10.5
Violated in 0 structures by 0.00 A.
Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.23 A increased from 4.41 A):
1 out of 3 assignments used, quality = 0.93:
H GLU 114 + HG3 GLU 113 OK 93 93 100 100 4.1-5.1 3817/1.8=88, 3.5/1431=86...(5)
H GLU 85 - HG3 GLU 113 far 0 60 0 - 7.5-9.4
H LEU 118 - HG3 GLU 113 far 0 97 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A):
1 out of 3 assignments used, quality = 1.00:
* H GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.3-3.6 1267=100, 1266/1.8=84...(9)
H VAL 88 - HG3 GLU 113 far 0 68 0 - 7.9-9.9
H GLY 110 - HG3 GLU 113 far 0 92 0 - 9.6-11.0
Violated in 0 structures by 0.00 A.
Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A):
1 out of 5 assignments used, quality = 0.93:
* H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 3.0=100
H VAL 88 - HA ARG 366 far 0 46 0 - 4.6-5.2
H GLU 113 - HA ARG 366 far 0 49 0 - 8.5-9.2
H GLY 110 - HA GLU 113 far 0 73 0 - 9.1-9.4
H VAL 88 - HA GLU 113 far 0 89 0 - 9.7-10.3
Violated in 0 structures by 0.00 A.
Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.12 A):
1 out of 4 assignments used, quality = 0.99:
* H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.5 3.5=100
H LEU 118 - HA GLU 113 far 0 100 0 - 7.0-7.4
HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.7-8.7
H GLN 82 - HA ARG 366 far 0 49 0 - 8.9-10.4
Violated in 0 structures by 0.00 A.
Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A):
2 out of 5 assignments used, quality = 0.70:
* H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.5 3.5=100
QE PHE 47 + HA ARG 66 OK 32 34 100 96 3.5-4.2 316/8234=52, 2.2/103=46...(9)
HH2 TRP 72 - HA ARG 66 far 0 57 0 - 9.4-10.1
HZ2 TRP 72 - HA ARG 366 far 0 28 0 - 9.4-10.3
HH2 TRP 72 - HA ARG 366 far 0 57 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A):
2 out of 4 assignments used, quality = 0.86:
* H ALA 116 + HA GLU 113 OK 80 81 100 99 3.3-3.5 3.0/3842=72, 975=53...(12)
H LEU 68 + HA ARG 66 OK 31 49 75 83 4.4-4.8 217/3.5=63, 959/8158=45
H LEU 89 - HA ARG 366 far 0 43 0 - 6.1-6.8
H LEU 89 - HA GLU 113 far 0 85 0 - 8.2-8.6
Violated in 0 structures by 0.00 A.
Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A):
1 out of 3 assignments used, quality = 0.54:
* H ARG 66 + HA ARG 66 OK 54 54 100 100 2.7-2.8 3.0=100
H ARG 66 - HA GLU 413 far 0 98 0 - 8.5-8.9
H GLU 81 - HA ARG 366 far 0 37 0 - 9.2-11.0
Violated in 0 structures by 0.00 A.
Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 3.79 A):
2 out of 7 assignments used, quality = 0.84:
* H GLU 114 + HB3 GLU 113 OK 72 76 100 94 3.7-3.9 4.6=56, 3828/1.8=47...(5)
H GLN 82 + HB3 GLU 81 OK 45 47 100 96 3.3-3.8 4.5=58, 2914/3.0=50...(5)
H GLU 85 - HB3 GLU 81 far 2 33 8 - 4.1-5.9
H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.8-8.4
H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.0-10.1
H GLN 82 - HB2 ARG 74 far 0 75 0 - 9.6-11.3
H ALA 42 - HB2 ARG 74 far 0 50 0 - 10.0-11.5
Violated in 0 structures by 0.00 A.
Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A):
1 out of 3 assignments used, quality = 1.00:
* H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.6-3.6 1268/1.8=88, 4.1=79...(10)
H VAL 88 - HB3 GLU 81 far 0 26 0 - 8.6-10.7
H GLY 110 - HB3 GLU 113 far 0 92 0 - 9.9-10.1
Violated in 0 structures by 0.00 A.
Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A):
2 out of 6 assignments used, quality = 0.93:
* H GLU 114 + HB2 GLU 113 OK 87 93 100 93 2.6-2.8 4.6=51, 536/3829=43...(5)
H GLN 82 + HB2 GLU 81 OK 49 65 78 97 2.9-4.3 1062/1.8=66, 4.5=53...(5)
H GLU 85 - HB2 GLU 81 far 0 33 0 - 4.8-6.0
H LEU 118 - HB2 GLU 113 far 0 97 0 - 8.2-8.6
H GLU 85 - HB2 GLU 113 far 0 60 0 - 9.5-10.4
HE21 GLN 71 - HB2 GLU 381 far 0 49 0 - 9.8-12.6
Violated in 0 structures by 0.00 A.
Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.78 A):
1 out of 4 assignments used, quality = 0.93:
* H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.5-2.6 4.1=79, 3827/1.8=71...(10)
H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.6-8.8
H VAL 88 - HB2 GLU 81 far 0 53 0 - 9.4-10.5
H VAL 88 - HB2 GLU 113 far 0 89 0 - 9.6-10.5
Violated in 0 structures by 0.00 A.
Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A):
1 out of 3 assignments used, quality = 0.39:
* H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.1-3.6 3.9=97, 1050/1.8=86...(9)
H ARG 66 - HB3 GLU 381 far 0 37 0 - 8.2-11.1
H ARG 66 - HB3 GLU 413 far 0 89 0 - 9.8-10.2
Violated in 0 structures by 0.00 A.
Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A):
1 out of 3 assignments used, quality = 0.43:
* H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.6-3.2 3.9=96, 3830/1.8=72...(9)
H ARG 66 - HB2 GLU 381 far 0 63 0 - 8.5-10.7
H ARG 66 - HB2 GLU 413 far 0 98 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.96 A):
1 out of 1 assignment used, quality = 0.99:
QD1 LEU 62 + HG2 GLU 413 OK 99 99 100 100 2.1-4.9 2.1/8211=81, 3835/1.8=79...(8)
Violated in 0 structures by 0.00 A.
Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.19 A):
1 out of 1 assignment used, quality = 1.00:
QD2 LEU 62 + HG2 GLU 413 OK 100 100 100 100 4.1-4.6 8211=96, 2.1/3832=82...(9)
Violated in 0 structures by 0.00 A.
Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 5.26 A increased from 4.95 A):
1 out of 1 assignment used, quality = 0.95:
QD2 LEU 62 + HG3 GLU 413 OK 95 95 100 100 4.8-5.1 2267/1.8=87, 2.1/3835=86...(9)
Violated in 0 structures by 0.00 A.
Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.83 A increased from 4.54 A):
1 out of 1 assignment used, quality = 0.89:
QD1 LEU 62 + HG3 GLU 413 OK 89 89 100 100 3.3-4.7 3832/1.8=73, 3837/491=69...(9)
Violated in 0 structures by 0.00 A.
Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A):
1 out of 4 assignments used, quality = 1.00:
QD2 LEU 62 + HA GLU 413 OK 100 100 100 100 3.8-4.3 2.1/3837=79...(17)
QD2 LEU 62 - HA ARG 66 far 4 57 8 - 4.7-5.9
QD1 LEU 73 - HA ARG 66 far 0 54 0 - 4.9-6.6
QD1 LEU 73 - HA ARG 366 far 0 54 0 - 8.9-10.9
Violated in 4 structures by 0.01 A.
Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A):
1 out of 3 assignments used, quality = 0.99:
QD1 LEU 62 + HA GLU 413 OK 99 99 100 100 1.9-3.2 1619/1623=65...(18)
QD1 LEU 62 - HA ARG 66 far 0 55 0 - 6.8-7.8
Violated in 0 structures by 0.00 A.
Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.19 A increased from 4.89 A):
1 out of 1 assignment used, quality = 0.93:
* QB ALA 116 + HG2 GLU 113 OK 93 93 100 100 4.2-5.0 3842/1429=86...(5)
Violated in 0 structures by 0.00 A.
Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 5.35 A increased from 4.51 A):
1 out of 1 assignment used, quality = 0.99:
* QB ALA 116 + HG3 GLU 113 OK 99 100 100 99 4.3-5.3 1623/4.0=87, 3838/1.8=81
Violated in 3 structures by 0.01 A.
Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A):
1 out of 2 assignments used, quality = 0.99:
HG LEU 62 + HG2 GLU 413 OK 99 99 100 100 3.5-4.9 2.1/8211=83, 2.1/3832=79...(7)
QB ALA 115 - HG2 GLU 113 far 0 99 0 - 6.5-6.9
Violated in 0 structures by 0.00 A.
Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A):
0 out of 2 assignments used, quality = 0.00:
QB ALA 63 - HG2 GLU 413 far 0 100 0 - 6.9-7.9
QB ALA 117 - HG2 GLU 113 far 0 71 0 - 7.0-7.7
Violated in 20 structures by 1.82 A.
Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A):
1 out of 6 assignments used, quality = 0.92:
* QB ALA 116 + HA GLU 113 OK 92 93 100 99 2.1-2.6 1623=86, 1271/3.0=33...(13)
HG3 GLN 91 - HA ARG 366 far 0 44 0 - 7.2-8.6
HB2 LEU 73 - HA ARG 66 far 0 57 0 - 7.3-8.2
QB ALA 116 - HA ARG 366 far 0 49 0 - 9.1-9.8
QG2 THR 56 - HA GLU 413 far 0 78 0 - 10.0-10.3
Violated in 0 structures by 0.00 A.
Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A):
1 out of 4 assignments used, quality = 0.53:
QG2 VAL 88 + HA ARG 366 OK 53 53 100 100 1.6-1.8 8234=97, 3145/2.5=62...(17)
QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.1-7.3
QG2 VAL 88 - HA GLU 113 far 0 97 0 - 7.7-8.1
Violated in 0 structures by 0.00 A.
Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A):
1 out of 10 assignments used, quality = 0.58:
QG1 VAL 88 + HA ARG 366 OK 58 58 100 100 2.6-3.6 2.1/8234=92, 3147/2.5=83...(19)
QG1 VAL 88 - HA GLU 113 far 0 100 0 - 5.6-6.0
QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.5-6.7
QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.5-7.7
QD2 LEU 86 - HA ARG 366 far 0 46 0 - 7.5-8.7
QD2 LEU 86 - HA GLU 113 far 0 89 0 - 8.1-8.9
QD1 LEU 93 - HA GLU 113 far 0 63 0 - 8.2-8.6
QD2 LEU 86 - HA ARG 66 far 0 46 0 - 8.8-12.4
QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.5-9.9
Violated in 0 structures by 0.00 A.
Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A):
1 out of 4 assignments used, quality = 0.98:
* HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100
HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 5.5-9.1
HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 5.7-9.5
QG GLN 82 - HG3 GLU 113 far 0 60 0 - 7.3-10.2
Violated in 0 structures by 0.00 A.
Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A):
1 out of 3 assignments used, quality = 0.99:
* HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100
HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 3.5-5.0
HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 8.6-12.0
Violated in 0 structures by 0.00 A.
Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A):
1 out of 8 assignments used, quality = 0.98:
* HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.6-3.0 3.0=100
QG GLN 82 - HB3 GLU 81 far 0 22 0 - 4.1-5.6
HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 5.0-7.4
HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 5.2-8.0
QG GLN 82 - HB2 ARG 74 far 0 38 0 - 6.8-9.1
HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 7.7-9.2
HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 8.5-10.7
QG GLN 82 - HB3 GLU 113 far 0 60 0 - 9.4-11.2
Violated in 0 structures by 0.00 A.
Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A):
2 out of 9 assignments used, quality = 0.99:
HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=100
* HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.4-3.0 3.0=99, 2907/3.0=33...(9)
HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 4.7-7.4
HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 6.3-7.5
HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 6.8-7.2
HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 8.4-11.1
HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 8.5-10.1
HB2 MET 83 - HB2 ARG 374 far 0 69 0 - 9.4-9.9
HG3 GLU 67 - HB3 GLU 381 far 0 30 0 - 9.7-12.3
Violated in 0 structures by 0.00 A.
Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100
HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 5.5-6.3
QB ALA 61 - HG3 GLU 413 far 0 68 0 - 7.9-9.0
HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 8.0-8.7
HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 8.4-11.1
HG LEU 118 - HG3 GLU 113 far 0 92 0 - 10.0-10.4
Violated in 0 structures by 0.00 A.
Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 3.15 A increased from 2.97 A):
1 out of 4 assignments used, quality = 0.99:
* HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=100
QB GLN 82 - HG3 GLU 113 far 0 71 0 - 8.3-10.6
HG LEU 93 - HG3 GLU 113 far 0 65 0 - 9.6-13.1
HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 9.7-11.8
Violated in 0 structures by 0.00 A.
Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.12 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.6-3.0 3.0=100
HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 4.9-5.4
HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 7.4-8.4
QB ALA 61 - HG2 GLU 413 far 0 68 0 - 7.7-8.5
HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 8.5-10.7
HG LEU 118 - HG2 GLU 113 far 0 92 0 - 9.8-10.1
Violated in 0 structures by 0.00 A.
Peak 3853 from c13no.peaks (2.02, 2.46, 37.66 ppm; 3.21 A):
1 out of 4 assignments used, quality = 0.99:
* HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.5-3.0 3.0=100
QB GLN 82 - HG2 GLU 113 far 0 71 0 - 8.6-10.7
HG LEU 93 - HG2 GLU 113 far 0 65 0 - 9.2-12.1
HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 9.5-11.5
Violated in 0 structures by 0.00 A.
Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A):
1 out of 11 assignments used, quality = 1.00:
* HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-2.4 3.0=100
HB2 LEU 65 - HA ARG 66 far 0 31 0 - 4.3-4.6
HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.5-5.6
HB3 PRO 112 - HA ARG 366 far 0 52 0 - 5.9-6.8
HB3 GLU 81 - HA ARG 366 far 0 41 0 - 6.6-9.2
QB ALA 61 - HA GLU 413 far 0 68 0 - 7.1-7.3
HG LEU 118 - HA GLU 113 far 0 92 0 - 7.3-7.7
QB ALA 61 - HA ARG 66 far 0 32 0 - 7.6-8.5
HB2 LEU 65 - HA GLU 413 far 0 65 0 - 8.1-8.5
QB ARG 46 - HA ARG 66 far 0 57 0 - 8.9-10.2
HB2 LEU 93 - HA GLU 113 far 0 97 0 - 9.5-10.4
Violated in 0 structures by 0.00 A.
Peak 3855 from c13no.peaks (1.92, 2.02, 29.02 ppm; 2.42 A):
2 out of 11 assignments used, quality = 1.00:
HB3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 1.8-1.8 1.8=100
* HB3 GLU 81 + HB2 GLU 81 OK 49 49 100 100 1.8-1.8 1.8=100
HB3 GLU 125 - QB GLU 99 far 0 48 0 - 4.2-12.7
HB3 ARG 103 - QB GLU 99 far 0 58 0 - 5.2-6.2
HB2 ARG 124 - QB GLU 99 far 0 39 0 - 5.5-12.1
HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 6.6-6.7
HG LEU 122 - QB GLU 99 far 0 49 0 - 7.4-8.9
HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.4-8.9
QB ALA 61 - HB2 GLU 413 far 0 68 0 - 9.5-9.7
HB2 ARG 74 - HB2 GLU 381 far 0 67 0 - 9.9-12.1
HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A):
1 out of 2 assignments used, quality = 0.99:
* HA PRO 109 + QB GLU 114 OK 99 100 100 99 2.0-2.5 3862/2.5=56, 553/3857=56...(10)
HA GLU 41 - QB GLU 114 far 0 100 0 - 8.3-9.1
Violated in 0 structures by 0.00 A.
Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A):
1 out of 2 assignments used, quality = 0.99:
* H SER 111 + QB GLU 114 OK 99 100 100 99 2.3-2.8 1260=59, 1259/2.5=49...(13)
H GLN 107 - QB GLU 114 far 0 98 0 - 7.3-8.2
Violated in 0 structures by 0.00 A.
Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 114 + QB GLU 114 OK 100 100 100 100 2.5-2.8 3.5=96, 1276/2.5=60...(13)
H LEU 118 - QB GLU 114 far 0 100 0 - 5.2-5.4
Violated in 0 structures by 0.00 A.
Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A):
1 out of 5 assignments used, quality = 1.00:
* H ALA 115 + QB GLU 114 OK 100 100 100 100 2.3-2.5 1282=98, 534/1277=62...(15)
H GLU 41 - QB GLU 114 far 0 89 0 - 8.8-10.6
H VAL 104 - QB GLU 114 far 0 83 0 - 9.1-9.5
H GLY 121 - QB GLU 114 far 0 83 0 - 9.2-9.7
H GLN 91 - QB GLU 114 far 0 63 0 - 9.8-10.6
Violated in 0 structures by 0.00 A.
Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A):
1 out of 3 assignments used, quality = 1.00:
* H ALA 116 + QB GLU 114 OK 100 100 100 100 4.2-4.4 565/1282=92, 3874/2.5=87...(6)
H LEU 89 - QB GLU 114 far 0 100 0 - 7.8-8.4
H GLN 59 - QB GLU 414 far 0 92 0 - 9.7-9.9
Violated in 0 structures by 0.00 A.
Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A):
2 out of 2 assignments used, quality = 0.96:
* H GLY 110 + QB GLU 114 OK 94 95 100 99 3.7-4.1 537/3857=63, 3.6/3856=51...(12)
H GLU 113 + QB GLU 114 OK 39 100 40 98 4.5-4.9 535/1277=66, 3871/2.5=52...(8)
Violated in 0 structures by 0.00 A.
Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.83 A):
1 out of 3 assignments used, quality = 1.00:
* HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 3.2-4.0 3856/2.5=82, 3867/1.8=77...(6)
HA PRO 126 - QG GLU 354 far 3 64 5 - 4.5-14.4
HA GLU 41 - HG3 GLU 114 far 0 100 0 - 8.0-8.8
Violated in 0 structures by 0.00 A.
Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.50 A):
1 out of 2 assignments used, quality = 1.00:
* H SER 111 + HG3 GLU 114 OK 100 100 100 100 3.1-3.5 3857/2.5=86, 1259/1.8=85...(6)
H GLN 107 - HG3 GLU 114 far 0 98 0 - 9.6-10.9
Violated in 0 structures by 0.00 A.
Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A):
1 out of 3 assignments used, quality = 0.99:
* H GLU 114 + HG3 GLU 114 OK 99 99 100 100 3.4-3.7 1276/1.8=84, 1277/2.5=82...(9)
H ARG 123 - QG GLU 354 far 0 60 0 - 5.7-6.9
H LEU 118 - HG3 GLU 114 far 0 99 0 - 7.9-8.2
Violated in 0 structures by 0.00 A.
Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.83 A increased from 4.29 A):
1 out of 5 assignments used, quality = 0.99:
H ALA 115 + HG3 GLU 114 OK 99 99 100 100 4.5-4.8 1282/2.5=97, 1281/1.8=94...(11)
H GLY 128 - QG GLU 354 far 7 99 8 - 4.6-17.8
H GLY 121 - QG GLU 354 far 0 83 0 - 8.1-9.0
H GLU 41 - HG3 GLU 114 far 0 87 0 - 8.2-10.1
H VAL 104 - QG GLU 354 far 0 83 0 - 9.7-10.4
Violated in 0 structures by 0.00 A.
Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.99 A increased from 4.70 A):
2 out of 2 assignments used, quality = 0.99:
H GLY 110 + HG3 GLU 114 OK 93 93 100 100 4.8-5.0 537/3863=69, 1253=65...(7)
H GLU 113 + HG3 GLU 114 OK 91 99 93 99 5.4-5.7 3871/1.8=83, 536/3864=80...(5)
Violated in 0 structures by 0.00 A.
Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.96 A increased from 4.66 A):
1 out of 2 assignments used, quality = 1.00:
* HA PRO 109 + HG2 GLU 114 OK 100 100 100 100 4.4-4.8 3856/2.5=85, 3862/1.8=83...(6)
HA GLU 41 - HG2 GLU 114 far 0 100 0 - 8.9-9.6
Violated in 0 structures by 0.00 A.
Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.60 A):
1 out of 1 assignment used, quality = 1.00:
* H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.9-3.3 1259=100, 3857/2.5=88...(7)
Violated in 0 structures by 0.00 A.
Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A):
1 out of 2 assignments used, quality = 0.94:
* H GLU 114 + HG2 GLU 114 OK 94 95 100 100 1.8-2.2 1276=74, 1277/2.5=69...(9)
H LEU 118 - HG2 GLU 114 far 0 98 0 - 7.7-8.0
Violated in 0 structures by 0.00 A.
Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A):
1 out of 2 assignments used, quality = 1.00:
* H ALA 115 + HG2 GLU 114 OK 100 100 100 100 3.5-4.1 1281=92, 1282/2.5=88...(12)
H GLU 41 - HG2 GLU 114 far 0 89 0 - 9.2-11.0
Violated in 0 structures by 0.00 A.
Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A):
1 out of 3 assignments used, quality = 0.91:
H GLU 113 + HG2 GLU 114 OK 91 95 100 96 3.6-3.9 536/3869=70, 564/3870=51...(5)
H GLY 110 - HG2 GLU 114 far 2 76 3 - 5.2-5.4
H VAL 88 - HG2 GLU 114 far 0 87 0 - 9.6-10.7
Violated in 0 structures by 0.00 A.
Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A):
1 out of 2 assignments used, quality = 1.00:
* H GLU 114 + HA GLU 114 OK 100 100 100 100 2.8-2.8 2.9=100
H LEU 118 - HA GLU 114 far 0 100 0 - 4.9-5.1
Violated in 0 structures by 0.00 A.
Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A):
1 out of 3 assignments used, quality = 0.97:
* H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.6 3.6=100
H GLY 128 - HA TYR 352 far 0 68 0 - 8.1-25.2
H GLY 121 - HA GLU 114 far 0 60 0 - 9.1-9.7
Violated in 0 structures by 0.00 A.
Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 4.29 A increased from 3.61 A):
1 out of 4 assignments used, quality = 0.99:
* H ALA 116 + HA GLU 114 OK 99 100 100 99 4.0-4.1 565/3.6=71, 3860/2.5=51...(8)
H GLN 59 - HA TYR 52 far 0 58 0 - 8.4-8.7
H GLN 59 - HA GLU 414 far 0 92 0 - 9.0-9.4
H GLN 101 - HA TYR 352 far 0 65 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 5.21 A increased from 4.39 A):
1 out of 2 assignments used, quality = 0.94:
H GLU 113 + HA GLU 114 OK 94 95 100 100 5.0-5.2 536/2.9=89, 3871/504=71...(7)
H GLY 110 - HA GLU 114 far 0 76 0 - 6.8-7.2
Violated in 0 structures by 0.00 A.
Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.83 A increased from 3.60 A):
1 out of 9 assignments used, quality = 0.41:
QD1 ILE 100 + QG GLU 354 OK 41 66 100 62 3.0-3.8 8117=20, 8114/231=20...(5)
QG2 ILE 100 - QG GLU 354 far 0 98 0 - 4.7-5.4
QD2 LEU 118 - HG3 GLU 114 far 0 98 0 - 5.2-5.5
HB3 LEU 96 - QG GLU 354 far 0 92 0 - 5.7-6.8
QD1 LEU 118 - HG3 GLU 114 far 0 68 0 - 5.9-6.9
QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 6.3-7.6
QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 7.0-7.6
QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 8.6-9.2
QD1 LEU 118 - QG GLU 354 far 0 66 0 - 9.1-9.7
Violated in 1 structures by 0.00 A.
Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100
HB2 PRO 58 - QG GLU 54 far 0 99 0 - 7.6-7.9
HG2 GLN 101 - QG GLU 354 far 0 81 0 - 9.9-10.3
Violated in 0 structures by 0.00 A.
Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A):
1 out of 5 assignments used, quality = 1.00:
* HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100
HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 7.0-7.5
HG2 PRO 40 - HG2 GLU 114 far 0 100 0 - 7.6-9.9
HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 7.7-9.2
QB GLN 107 - HG2 GLU 114 far 0 63 0 - 7.9-8.2
Violated in 0 structures by 0.00 A.
Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A):
0 out of 5 assignments used, quality = 0.00:
QD2 LEU 118 - HG2 GLU 114 far 0 98 0 - 5.4-5.7
QD2 LEU 86 - HG2 GLU 114 far 0 90 0 - 5.8-7.0
QD1 LEU 118 - HG2 GLU 114 far 0 68 0 - 6.4-7.0
QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 6.8-7.2
QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 7.3-7.8
Violated in 20 structures by 1.06 A.
Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.26 A):
2 out of 6 assignments used, quality = 0.98:
QD2 LEU 118 + QB GLU 114 OK 96 98 100 98 3.0-3.3 3917/1282=60...(10)
* QD1 LEU 118 + QB GLU 114 OK 63 68 100 92 3.8-4.6 ~3882=45, 2.1/3932=39...(9)
QD1 LEU 93 - QB GLU 114 far 0 60 0 - 5.1-5.9
QD2 LEU 86 - QB GLU 114 far 0 90 0 - 6.7-7.9
QG1 VAL 88 - QB GLU 114 far 0 100 0 - 7.4-7.9
QG2 ILE 100 - QB GLU 114 far 0 99 0 - 8.3-8.6
Violated in 0 structures by 0.00 A.
Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A):
0 out of 3 assignments used, quality = 0.00:
QG1 VAL 119 - HA GLU 114 far 0 98 0 - 6.6-7.3
QG1 VAL 119 - HA TYR 352 far 0 65 0 - 7.1-7.5
QG2 VAL 88 - HA TYR 352 far 0 65 0 - 9.7-11.2
Violated in 20 structures by 2.15 A.
Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A):
1 out of 11 assignments used, quality = 0.53:
* QD2 LEU 118 + HA GLU 114 OK 53 63 100 84 3.5-3.8 1278/2.9=36, 3917/3.6=33...(6)
QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.3-6.6
QD1 ILE 100 - HA TYR 352 far 0 66 0 - 6.7-7.8
QG2 ILE 100 - HA TYR 352 far 0 60 0 - 7.0-7.5
QG1 VAL 88 - HA TYR 352 far 0 50 0 - 8.1-8.8
QQG VAL 104 - HA TYR 352 far 0 58 0 - 8.3-8.7
QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.3-9.1
QD2 LEU 86 - HA GLU 114 far 0 100 0 - 8.6-9.7
QG1 VAL 88 - HA GLU 114 far 0 83 0 - 8.8-9.0
QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.6-9.7
QD2 LEU 122 - HA TYR 352 far 0 52 0 - 9.6-13.4
Violated in 0 structures by 0.00 A.
Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A):
2 out of 3 assignments used, quality = 0.99:
* QG1 VAL 119 + HA ALA 116 OK 97 98 100 99 2.0-3.5 3959=59, 174/117=52...(12)
QG1 VAL 119 + HA ALA 115 OK 73 92 100 80 3.3-3.7 3959=37, 8239/586=36...(6)
QG2 VAL 88 - HA ALA 116 far 0 98 0 - 10.0-10.4
Violated in 0 structures by 0.00 A.
Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A):
2 out of 14 assignments used, quality = 0.96:
QD2 LEU 118 + HA ALA 115 OK 91 92 100 99 1.8-2.5 2.1/3942=55, 2.1/3888=49...(15)
* QD1 LEU 118 + HA ALA 115 OK 60 61 100 98 1.8-2.1 3942=56, 2.1/3888=49...(15)
QD1 LEU 118 - HA ALA 116 far 0 68 0 - 5.1-5.5
QD1 LEU 93 - HA ALA 115 far 0 53 0 - 5.1-5.4
QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.2-5.5
QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.5-5.9
QG2 ILE 100 - HA ALA 115 far 0 94 0 - 5.9-6.1
QD1 ILE 100 - HA ALA 116 far 0 68 0 - 7.4-8.1
QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.5-7.9
QD1 LEU 93 - HA ALA 116 far 0 60 0 - 7.5-7.8
HB3 LEU 96 - HA ALA 116 far 0 93 0 - 7.6-8.5
QD1 ILE 100 - HA ALA 115 far 0 61 0 - 8.0-9.3
HB3 LEU 96 - HA ALA 115 far 0 86 0 - 8.4-9.0
QG1 VAL 88 - HA ALA 115 far 0 95 0 - 8.5-8.9
Violated in 0 structures by 0.00 A.
Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A):
1 out of 2 assignments used, quality = 0.92:
QD1 LEU 62 + HA ALA 416 OK 92 92 100 100 3.0-4.0 1619/2.1=95, 978/3.0=68...(14)
QD1 LEU 62 - HA ALA 415 far 0 84 0 - 6.0-6.3
Violated in 0 structures by 0.00 A.
Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A):
1 out of 2 assignments used, quality = 0.97:
QD2 LEU 62 + HA ALA 416 OK 97 97 100 100 4.6-5.3 2.1/3885=90, 8208/2.1=90...(8)
QD2 LEU 62 - HA ALA 415 far 0 89 0 - 6.6-7.0
Violated in 0 structures by 0.00 A.
Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.52 A increased from 4.01 A):
1 out of 11 assignments used, quality = 0.98:
* HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 3.1-4.4 1682/2.1=87, 3698/3.0=56...(17)
HB2 LEU 62 - HA ALA 416 far 0 94 0 - 6.3-7.2
HG3 ARG 103 - HA ALA 115 far 0 93 0 - 6.5-10.9
HG LEU 89 - HA ALA 115 far 0 68 0 - 6.7-8.0
HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.3-9.3
HG3 PRO 109 - HA ALA 116 far 0 92 0 - 7.3-8.4
HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.5-8.9
HG3 ARG 103 - HA ALA 116 far 0 86 0 - 8.8-12.7
HG LEU 89 - HA ALA 116 far 0 61 0 - 9.2-9.9
HG3 ARG 123 - HA ALA 115 far 0 100 0 - 9.6-12.4
HB2 LEU 62 - HA ALA 415 far 0 100 0 - 9.7-10.5
Violated in 0 structures by 0.00 A.
Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A):
1 out of 15 assignments used, quality = 0.92:
* HG LEU 118 + HA ALA 115 OK 92 92 100 100 1.8-2.1 2.1/3942=79, 2.1/3937=64...(12)
HG LEU 118 - HA ALA 116 far 2 84 3 - 4.4-4.7
QB ALA 61 - HA ALA 416 far 0 61 0 - 5.7-6.0
HB3 GLU 113 - HA ALA 116 far 0 95 0 - 6.8-7.3
HG LEU 122 - HA ALA 115 far 0 92 0 - 7.3-8.5
HB2 LEU 93 - HA ALA 115 far 0 97 0 - 7.3-8.1
HG LEU 122 - HA ALA 116 far 0 84 0 - 7.4-9.1
HB3 PRO 112 - HA ALA 116 far 0 89 0 - 7.4-8.0
HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.9-8.1
HB3 PRO 112 - HA ALA 115 far 0 97 0 - 8.0-8.5
HB3 ARG 103 - HA ALA 115 far 0 100 0 - 8.3-8.6
HB2 LEU 93 - HA ALA 116 far 0 89 0 - 8.3-9.2
QB ALA 61 - HA ALA 415 far 0 68 0 - 9.1-9.4
HB2 LEU 65 - HA ALA 416 far 0 58 0 - 9.4-9.7
HB3 ARG 103 - HA ALA 116 far 0 95 0 - 9.9-10.3
Violated in 0 structures by 0.00 A.
Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.46 A):
3 out of 11 assignments used, quality = 0.96:
HB3 PRO 58 + HA ALA 416 OK 82 82 100 100 2.4-2.6 8252=63, 2138/2.1=55...(14)
QB GLU 114 + HA ALA 115 OK 69 76 100 91 3.8-3.8 1282/3.0=55, ~1281=21...(11)
HG2 PRO 109 + HA ALA 115 OK 20 92 23 99 2.9-4.9 1.8/3887=44, ~1682=39...(15)
QB GLN 59 - HA ALA 416 far 0 77 0 - 5.9-6.4
HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.6-7.0
QB GLU 114 - HA ALA 116 far 0 68 0 - 6.7-6.8
HB3 PRO 58 - HA ALA 415 far 0 90 0 - 6.7-7.0
HG2 PRO 109 - HA ALA 116 far 0 84 0 - 7.1-8.8
HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.9-8.3
QB GLN 105 - HA ALA 115 far 0 100 0 - 8.1-8.8
QB GLN 59 - HA ALA 415 far 0 85 0 - 9.7-10.0
Violated in 0 structures by 0.00 A.
Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A):
1 out of 8 assignments used, quality = 1.00:
HG2 PRO 58 + HA ALA 416 OK 100 100 100 100 2.5-2.9 2.3/8252=61, 1621/2.1=54...(15)
HB VAL 119 - HA ALA 116 far 12 98 13 - 2.6-5.0
HB VAL 119 - HA ALA 115 far 0 92 0 - 4.9-6.6
HG3 GLU 114 - HA ALA 115 far 0 92 0 - 6.4-6.5
HG2 PRO 58 - HA ALA 415 far 0 95 0 - 6.7-7.0
QG GLU 54 - HA ALA 416 far 0 100 0 - 8.2-8.6
HB2 LEU 89 - HA ALA 115 far 0 94 0 - 8.8-9.3
HG3 GLU 114 - HA ALA 116 far 0 98 0 - 9.4-9.5
Violated in 0 structures by 0.00 A.
Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A):
2 out of 8 assignments used, quality = 1.00:
HZ PHE 92 + HA ALA 116 OK 96 96 100 100 1.7-2.2 117=93, 176/2.1=66...(13)
HE22 GLN 59 + HA ALA 416 OK 94 97 100 96 3.6-4.1 856/2.1=67, ~850=47...(9)
QD PHE 92 - HA ALA 116 far 0 93 0 - 4.7-4.9
HZ PHE 92 - HA ALA 115 far 0 88 0 - 4.8-5.1
QD PHE 92 - HA ALA 115 far 0 86 0 - 5.3-5.7
HE22 GLN 107 - HA ALA 115 far 0 95 0 - 6.6-7.3
HE22 GLN 59 - HA ALA 415 far 0 91 0 - 6.7-7.5
HE22 GLN 107 - HA ALA 116 far 0 100 0 - 9.5-10.4
Violated in 0 structures by 0.00 A.
Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A):
2 out of 3 assignments used, quality = 0.96:
QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.9-3.2 2.2/117=84, 1657/2.1=71...(13)
* QE PHE 92 + HA ALA 115 OK 74 75 100 99 3.6-3.8 180/2.1=76, ~1687=52...(11)
QD PHE 50 - HA ALA 416 far 0 100 0 - 9.8-10.1
Violated in 0 structures by 0.00 A.
Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A):
2 out of 7 assignments used, quality = 1.00:
H ALA 116 + HA ALA 116 OK 100 100 100 100 2.8-2.9 2.9=100
* H ALA 116 + HA ALA 115 OK 95 95 100 100 3.4-3.5 3.6=100
H GLN 59 - HA ALA 416 far 2 89 3 - 4.2-4.6
H GLN 59 - HA ALA 415 far 0 81 0 - 8.9-9.2
H GLN 101 - HA ALA 115 far 0 91 0 - 9.4-9.9
H LEU 89 - HA ALA 115 far 0 95 0 - 9.8-10.4
H GLN 101 - HA ALA 116 far 0 97 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A):
1 out of 6 assignments used, quality = 0.96:
* H LEU 118 + HA ALA 115 OK 96 97 100 100 3.2-3.4 586=96, 3921/3942=42...(10)
H LEU 118 - HA ALA 116 far 13 89 15 - 4.1-4.8
H GLU 114 - HA ALA 115 far 0 99 0 - 5.2-5.4
H GLU 114 - HA ALA 116 far 0 93 0 - 6.6-6.6
H ARG 123 - HA ALA 116 far 0 79 0 - 7.8-8.6
H ARG 123 - HA ALA 115 far 0 87 0 - 9.0-10.1
Violated in 0 structures by 0.00 A.
Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A):
1 out of 6 assignments used, quality = 0.98:
* H ALA 115 + HA ALA 115 OK 98 98 100 100 2.8-2.8 3.0=100
H ALA 115 - HA ALA 116 far 0 92 0 - 5.1-5.2
H GLY 121 - HA ALA 116 far 0 91 0 - 6.2-6.6
H VAL 104 - HA ALA 115 far 0 97 0 - 6.4-6.8
H GLY 121 - HA ALA 115 far 0 97 0 - 7.3-7.7
H VAL 104 - HA ALA 116 far 0 91 0 - 8.8-9.3
Violated in 0 structures by 0.00 A.
Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.15 A):
2 out of 3 assignments used, quality = 0.98:
* QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.8-3.9 1624=91, 1294/2.9=79...(9)
QG2 THR 56 + HA GLU 53 OK 46 70 83 80 4.7-4.8 1766/3.4=27, 1767/3.0=23...(9)
QB ALA 116 - HA GLU 353 far 0 93 0 - 9.9-10.3
Violated in 0 structures by 0.00 A.
Peak 3898 from c13no.peaks (1.98, 4.24, 55.12 ppm; 3.52 A):
1 out of 7 assignments used, quality = 0.98:
* HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.6-2.6 3.0=100
QB ARG 123 - HA GLU 353 far 0 98 0 - 7.2-9.2
QB ARG 123 - HA ALA 117 far 0 100 0 - 7.6-9.2
HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.8-8.2
HB VAL 104 - HA ALA 117 far 0 97 0 - 7.9-8.9
HB3 GLU 60 - HA GLU 53 far 0 60 0 - 8.2-9.8
HB3 PRO 126 - HA GLU 353 far 0 98 0 - 9.3-22.1
Violated in 0 structures by 0.00 A.
Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 3.69 A):
1 out of 2 assignments used, quality = 0.59:
* HB3 ASP 120 + HA ALA 117 OK 59 60 100 98 2.8-3.5 1.8/3900=77, 1485=58...(6)
HG2 GLN 64 - HA GLU 53 far 0 75 0 - 9.2-10.1
Violated in 0 structures by 0.00 A.
Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A):
1 out of 2 assignments used, quality = 1.00:
* HB2 ASP 120 + HA ALA 117 OK 100 100 100 100 3.1-3.5 1492=91, 1.8/1485=70...(8)
QB TYR 52 - HA GLU 53 far 0 79 0 - 4.4-4.6
Violated in 0 structures by 0.00 A.
Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.17 A):
2 out of 2 assignments used, quality = 0.86:
HB3 ASP 120 + QB ALA 117 OK 70 78 90 100 4.2-4.8 3899/2.1=80, ~3900=58...(7)
* HG2 GLN 64 + QB ALA 63 OK 51 54 100 96 2.9-4.2 2339/3.7=57, 895/3.0=42...(8)
Violated in 0 structures by 0.00 A.
Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A):
1 out of 3 assignments used, quality = 1.00:
* H ALA 117 + HA ALA 117 OK 100 100 100 100 2.9-2.9 2.9=100
H ALA 61 - HA GLU 53 far 0 67 0 - 7.9-8.1
H ALA 61 - HA ALA 417 far 0 71 0 - 10.0-10.3
Violated in 0 structures by 0.00 A.
Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A):
0 out of 2 assignments used, quality = 0.00:
HE21 GLN 71 - QB ALA 63 far 0 61 0 - 7.8-8.9
H GLU 85 - QB ALA 363 far 0 64 0 - 9.5-10.1
Violated in 20 structures by 5.08 A.
Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.32 A):
2 out of 2 assignments used, quality = 0.96:
* H ALA 55 + HA GLU 53 OK 80 100 100 80 3.2-3.3 810/3.0=32, 4.7/718=29...(7)
H ASP 120 + HA ALA 117 OK 79 96 100 83 3.6-3.8 625=45, 1494/1485=44...(4)
Violated in 0 structures by 0.00 A.
Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 5.50 A increased from 4.74 A):
1 out of 4 assignments used, quality = 0.83:
H GLY 121 + HB2 LEU 118 OK 83 87 100 96 5.4-5.6 1857/3.0=91, 3909/1.8=43
! H VAL 104 - HB2 LEU 118 far 4 87 5 - 5.7-6.8
H GLY 128 - HB2 LEU 118 far 0 99 0 - 6.3-17.3
H ALA 115 - HB2 LEU 118 far 0 100 0 - 6.9-7.1
Violated in 6 structures by 0.02 A.
Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.02 A):
0 out of 4 assignments used, quality = 0.00:
Violated in 20 structures by 2.56 A.
Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.33 A increased from 4.74 A):
2 out of 5 assignments used, quality = 0.98:
H GLY 121 + HB3 LEU 118 OK 86 87 100 99 5.0-5.2 1857/3.0=89, 3907/1.8=78
* H VAL 104 + HB3 LEU 118 OK 85 87 100 98 4.4-5.3 3.0/3586=79, ~3941=51...(5)
H ARG 70 -?HB3 LEU 73 far 1 47 3 - 5.9-6.8
H GLY 128 - HB3 LEU 118 far 0 99 0 - 6.7-16.7
H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.7-7.2
Violated in 0 structures by 0.00 A.
Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A):
0 out of 5 assignments used, quality = 0.00:
HA ARG 108 - HG LEU 118 far 0 87 0 - 8.0-8.6
HA LEU 122 - HG LEU 118 far 0 95 0 - 8.1-8.8
HB2 SER 111 - HG LEU 118 far 0 96 0 - 8.8-9.2
HA ARG 123 - HG LEU 118 far 0 60 0 - 8.9-10.8
HA3 GLY 110 - HG LEU 118 far 0 89 0 - 9.7-10.2
Violated in 20 structures by 2.63 A.
Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.90 A):
0 out of 1 assignment used, quality = 0.00:
H LEU 122 - HG LEU 118 far 0 96 0 - 6.1-6.5
Violated in 20 structures by 2.45 A.
Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A):
1 out of 2 assignments used, quality = 0.99:
* H LEU 118 + HG LEU 118 OK 99 99 100 100 1.7-1.9 3916/2.1=71, 3921/2.1=67...(12)
H GLU 114 - HG LEU 118 far 0 97 0 - 6.5-6.9
Violated in 0 structures by 0.00 A.
Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.77 A increased from 4.49 A):
1 out of 4 assignments used, quality = 0.99:
* H ALA 115 + HG LEU 118 OK 99 99 100 100 4.3-4.6 3917/2.1=89, 3.0/3888=75...(10)
H GLY 121 - HG LEU 118 far 0 97 0 - 5.4-5.7
H VAL 104 - HG LEU 118 far 0 97 0 - 6.2-6.4
H GLY 128 - HG LEU 118 far 0 92 0 - 8.6-18.8
Violated in 0 structures by 0.00 A.
Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 5.49 A increased from 4.62 A):
2 out of 4 assignments used, quality = 1.00:
* HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 4.8-5.3 1244/2.1=99, 2.7/3934=97...(10)
HZ PHE 92 + QD2 LEU 118 OK 77 99 93 84 5.9-6.1 178/1681=46, 3919/2.1=36...(4)
HE22 GLN 59 - QD2 LEU 418 lone 1 93 60 1 5.6-6.7
QD PHE 92 - QD2 LEU 118 far 0 87 0 - 6.5-7.1
Violated in 0 structures by 0.00 A.
Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.99 A increased from 4.43 A):
3 out of 3 assignments used, quality = 1.00:
* HE21 GLN 107 + QD2 LEU 118 OK 100 100 100 100 3.8-4.8 2.7/3934=91, 4.0/3933=76...(13)
H GLN 107 + QD2 LEU 118 OK 85 85 100 100 4.8-5.2 3.4/3933=85, 4.5/3934=66...(11)
H SER 111 + QD2 LEU 118 OK 35 65 58 94 5.2-5.9 566/3917=46, 563/1278=30...(12)
Violated in 0 structures by 0.00 A.
Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A):
1 out of 2 assignments used, quality = 0.99:
* H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.9-2.1 3921/2.1=64, 3912/2.1=64...(14)
H GLU 114 - QD2 LEU 118 far 0 97 0 - 5.1-5.3
Violated in 0 structures by 0.00 A.
Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A):
1 out of 4 assignments used, quality = 0.99:
* H ALA 115 + QD2 LEU 118 OK 99 99 100 100 3.5-4.0 3.0/3937=65, 3913/2.1=55...(18)
H GLY 121 - QD2 LEU 118 far 0 97 0 - 5.3-5.9
H VAL 104 - QD2 LEU 118 far 0 97 0 - 6.1-6.4
H GLY 128 - QD2 LEU 118 far 0 92 0 - 6.6-16.5
Violated in 0 structures by 0.00 A.
Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A):
2 out of 4 assignments used, quality = 1.00:
* HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.9-3.7 2.7/3936=92, 4.0/3935=80...(13)
HZ PHE 92 + QD1 LEU 118 OK 72 99 100 73 4.7-5.5 627/1313=33, 3914/2.1=30...(5)
QD PHE 92 - QD1 LEU 118 far 15 87 18 - 5.4-6.2
HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 7.1-7.8
Violated in 0 structures by 0.00 A.
Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A):
2 out of 3 assignments used, quality = 1.00:
HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.9-3.3 2.7/3936=84, 4.0/3935=69...(13)
* H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.4-3.9 3.4/3935=79, 4.5/3936=58...(10)
H SER 111 - QD1 LEU 118 far 0 65 0 - 5.7-6.2
Violated in 0 structures by 0.00 A.
Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A):
1 out of 2 assignments used, quality = 0.99:
* H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.4-3.5 3916/2.1=72, 3912/2.1=69...(14)
H GLU 114 - QD1 LEU 118 far 0 97 0 - 6.1-6.6
Violated in 0 structures by 0.00 A.
Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.08 A):
2 out of 4 assignments used, quality = 0.99:
* H VAL 104 + QD1 LEU 118 OK 90 100 100 90 3.6-4.0 3.0/3941=67, ~3938=35...(7)
H ALA 115 + QD1 LEU 118 OK 90 90 100 100 4.0-4.3 3.0/3942=74, 3917/2.1=70...(16)
H GLY 121 - QD1 LEU 118 far 0 100 0 - 5.8-6.3
H GLY 128 - QD1 LEU 118 far 0 76 0 - 7.5-16.0
Violated in 0 structures by 0.00 A.
Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A):
0 out of 1 assignment used, quality = 0.00:
H LEU 93 - QD1 LEU 118 far 0 100 0 - 7.2-7.8
Violated in 20 structures by 3.14 A.
Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.38 A increased from 4.12 A):
1 out of 1 assignment used, quality = 0.96:
* HA PRO 109 + QD1 LEU 118 OK 96 100 100 96 3.5-4.3 3.6/3940=59, ~3689=39...(11)
Violated in 0 structures by 0.00 A.
Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A):
2 out of 5 assignments used, quality = 1.00:
* QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100
QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100
QD1 LEU 93 - HG LEU 118 far 0 100 0 - 6.5-6.8
HB3 LEU 96 - HG LEU 118 far 0 93 0 - 8.3-8.9
QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.8-10.1
Violated in 0 structures by 0.00 A.
Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A):
2 out of 6 assignments used, quality = 1.00:
QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100
* QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100
QG2 ILE 100 - HG LEU 118 far 0 90 0 - 5.2-5.5
QD1 LEU 93 - HG LEU 118 far 0 85 0 - 6.5-6.8
HB3 LEU 96 - HG LEU 118 far 0 100 0 - 8.3-8.9
QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.8-10.1
Violated in 0 structures by 0.00 A.
Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A):
1 out of 1 assignment used, quality = 1.00:
* HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.5-2.7 3.0=100
Violated in 0 structures by 0.00 A.
Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-2.2 3.2=100
QB ALA 102 - QD1 LEU 118 far 0 81 0 - 7.1-7.3
Violated in 0 structures by 0.00 A.
Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A):
1 out of 7 assignments used, quality = 1.00:
* HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100
HB VAL 104 - QD2 LEU 118 far 0 65 0 - 4.3-4.7
HG LEU 122 - QD2 LEU 118 far 0 100 0 - 5.8-6.4
HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 7.0-7.3
HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 7.2-7.6
HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 8.1-8.9
HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 9.1-14.0
Violated in 0 structures by 0.00 A.
Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A):
2 out of 8 assignments used, quality = 1.00:
* HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100
HB VAL 104 + QD1 LEU 118 OK 33 65 100 50 1.8-2.0 3.0/3941=27, ~3938=12...(7)
HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.5-5.8
HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 4.8-5.5
HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 6.5-7.1
HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.7-8.0
HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.4-8.8
HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 9.1-12.0
Violated in 0 structures by 0.00 A.
Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A):
1 out of 8 assignments used, quality = 0.97:
HB2 LEU 118 + QD1 LEU 118 OK 97 100 100 97 2.4-2.8 3.2=85, 1303/3921=33...(11)
! HG2 PRO 109 - QD1 LEU 118 poor 18 92 23 89 2.5-4.6 2.3/3940=35, 3.8/3924=23...(15)
QB GLU 114 - QD1 LEU 118 far 0 99 0 - 3.8-4.6
QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.6-6.0
HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 8.3-8.9
QG GLU 90 - QD1 LEU 118 far 0 85 0 - 9.0-10.7
HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 9.2-9.9
QB GLN 59 - QD1 LEU 418 far 0 97 0 - 9.5-9.9
Violated in 0 structures by 0.00 A.
Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A):
2 out of 5 assignments used, quality = 1.00:
* HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.2-2.2 3.2=100
QB GLU 114 + QD2 LEU 118 OK 81 95 100 86 3.0-3.3 3859/3917=31...(11)
HG2 PRO 109 - QD2 LEU 118 poor 18 81 23 - 3.5-5.4
HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.3-8.8
QB GLN 59 - QD2 LEU 418 far 0 89 0 - 8.7-9.1
Violated in 0 structures by 0.00 A.
Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.54 A):
1 out of 3 assignments used, quality = 0.99:
* QB GLN 107 + QD2 LEU 118 OK 99 100 100 99 2.0-2.6 3935/2.1=71, 2.1/3934=63...(12)
QG GLU 125 - QD2 LEU 118 far 0 100 0 - 8.1-14.1
HG2 GLU 41 - QD2 LEU 118 far 0 93 0 - 9.9-12.6
Violated in 0 structures by 0.00 A.
Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.72 A):
1 out of 3 assignments used, quality = 1.00:
* QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.5-3.0 2.1/3933=73, 3936/2.1=69...(14)
HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 7.8-9.0
HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 8.3-8.5
Violated in 0 structures by 0.00 A.
Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A):
1 out of 3 assignments used, quality = 0.98:
* QB GLN 107 + QD1 LEU 118 OK 98 100 100 98 1.8-2.3 3933/2.1=62, 2.1/3936=58...(12)
HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.3-9.0
QG GLU 125 - QD1 LEU 118 far 0 100 0 - 8.5-12.4
Violated in 0 structures by 0.00 A.
Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A):
1 out of 3 assignments used, quality = 1.00:
* QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.8-3.4 2.1/3935=77, 3934/2.1=69...(14)
HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 9.0-10.2
HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 9.2-9.6
Violated in 0 structures by 0.00 A.
Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A):
1 out of 9 assignments used, quality = 0.93:
* HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 1.8-2.5 3942/2.1=80, 3888/2.1=65...(15)
HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.2-5.5
QA GLY 121 - QD2 LEU 118 far 0 68 0 - 5.7-6.6
QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.6-7.0
HA PRO 112 - QD2 LEU 118 far 0 60 0 - 6.6-7.3
HA GLN 105 - QD2 LEU 118 far 0 76 0 - 6.7-7.1
QA GLY 127 - QD2 LEU 118 far 0 89 0 - 7.0-14.7
HA LEU 89 - QD2 LEU 118 far 0 92 0 - 8.0-8.7
HA GLN 59 - QD2 LEU 418 far 0 100 0 - 8.7-9.0
Violated in 0 structures by 0.00 A.
Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 4.21 A increased from 3.97 A):
1 out of 7 assignments used, quality = 0.84:
* HA VAL 104 + QD2 LEU 118 OK 84 89 100 94 4.0-4.3 3941/2.1=46, 3586/3.2=45...(10)
QA GLY 128 - QD2 LEU 118 far 0 73 0 - 4.9-16.5
HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.5-6.7
HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 6.6-7.4
HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 8.4-8.9
HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 8.6-9.2
HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 9.7-10.1
Violated in 5 structures by 0.01 A.
Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.89 A increased from 4.35 A):
1 out of 1 assignment used, quality = 0.76:
* HD2 PRO 109 + QD2 LEU 118 OK 76 76 100 100 3.8-4.8 3940/2.1=91, 3.0/3689=57...(17)
Violated in 0 structures by 0.00 A.
Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 4.12 A increased from 3.67 A):
1 out of 1 assignment used, quality = 0.75:
* HD2 PRO 109 + QD1 LEU 118 OK 75 76 100 98 2.5-4.1 3939/2.1=54, 3.6/3924=49...(16)
Violated in 1 structures by 0.00 A.
Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A):
1 out of 7 assignments used, quality = 0.92:
* HA VAL 104 + QD1 LEU 118 OK 92 99 100 92 1.7-1.9 3586/3.2=38...(11)
HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 7.0-7.8
HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 7.5-8.2
HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.5-7.7
HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 8.5-9.1
HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 8.6-9.2
HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A):
1 out of 7 assignments used, quality = 0.97:
* HA ALA 115 + QD1 LEU 118 OK 97 99 100 98 1.8-2.1 3937/2.1=53, 3888/2.1=53...(14)
HA GLN 105 - QD1 LEU 118 far 0 60 0 - 4.5-5.3
HA ALA 116 - QD1 LEU 118 far 0 83 0 - 5.1-5.5
QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.3-5.7
HA LEU 89 - QD1 LEU 118 far 0 98 0 - 7.5-8.1
QA GLY 127 - QD1 LEU 118 far 0 76 0 - 7.5-13.3
HA GLN 59 - QD1 LEU 418 far 0 97 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.97 A increased from 4.42 A):
1 out of 1 assignment used, quality = 0.85:
HA VAL 119 + HG LEU 118 OK 85 100 100 86 4.5-5.1 ~1311=47, ~1310=44...(4)
Violated in 2 structures by 0.01 A.
Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A):
0 out of 5 assignments used, quality = 0.00:
HB3 ARG 103 - HA VAL 119 far 0 85 0 - 4.8-5.4
HG LEU 96 - HA VAL 119 far 0 76 0 - 4.9-7.3
HB2 ARG 124 - HA VAL 119 far 0 100 0 - 7.9-10.4
QB ALA 61 - HA VAL 419 far 0 100 0 - 8.7-9.2
HB3 PRO 109 - HA VAL 119 far 0 97 0 - 9.5-10.1
Violated in 20 structures by 0.97 A.
Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A):
2 out of 2 assignments used, quality = 1.00:
* HG12 ILE 100 + HA VAL 119 OK 99 100 100 99 2.9-3.4 3953/3958=71...(11)
HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 3.8-4.7 1.8/1882=82, 3.2/4006=82...(8)
Violated in 0 structures by 0.00 A.
Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A):
2 out of 7 assignments used, quality = 0.94:
* QG2 ILE 100 + HA VAL 119 OK 85 100 100 86 2.3-2.6 1610/3.2=48...(9)
QD1 LEU 122 + HA VAL 119 OK 58 63 100 92 1.9-2.6 4006=51, 2.1/4002=41...(9)
QD2 LEU 122 - HA VAL 119 poor 15 60 25 - 2.2-4.7
QD1 ILE 100 - HA VAL 119 far 2 89 3 - 2.8-4.7
QQG VAL 104 - HA VAL 119 far 2 71 3 - 3.6-5.0
HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.6-6.5
QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.7-5.9
Violated in 0 structures by 0.00 A.
Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A):
1 out of 1 assignment used, quality = 0.99:
* QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 4.3-4.8 3319/3958=89...(13)
Violated in 1 structures by 0.00 A.
Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.50 A increased from 5.42 A):
1 out of 1 assignment used, quality = 0.99:
* QD2 LEU 96 + HA VAL 119 OK 99 99 100 100 4.1-5.6 1744/3958=96...(14)
Violated in 4 structures by 0.02 A.
Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.8-3.2 1744=92, 2.1/3951=67...(17)
Violated in 0 structures by 0.00 A.
Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A):
0 out of 1 assignment used, quality = 0.00:
QD2 LEU 62 - QG1 VAL 419 far 0 100 0 - 5.5-5.9
Violated in 20 structures by 1.64 A.
Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A):
1 out of 1 assignment used, quality = 0.99:
* QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.6-1.9 3319=87, 2.1/3949=62...(16)
Violated in 0 structures by 0.00 A.
Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 4.07 A increased from 3.43 A):
2 out of 4 assignments used, quality = 0.95:
HG LEU 96 + QG1 VAL 119 OK 85 85 100 100 2.3-3.9 2.1/3951=89, 2.1/3949=87...(10)
HB2 LEU 122 + QG1 VAL 119 OK 69 99 73 96 4.0-5.8 1882/3958=52...(11)
HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 6.2-6.6
QB ARG 66 - QG1 VAL 419 far 0 99 0 - 9.9-11.4
Violated in 1 structures by 0.01 A.
Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 4.15 A increased from 3.90 A):
1 out of 3 assignments used, quality = 0.95:
HG12 ILE 100 + QG1 VAL 119 OK 95 100 100 95 3.6-4.1 3.2/1610=48...(10)
HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.1-6.1
QB ALA 63 - QG1 VAL 419 far 0 63 0 - 9.0-10.4
Violated in 2 structures by 0.05 A.
Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 4.31 A increased from 3.83 A):
4 out of 9 assignments used, quality = 0.82:
HG LEU 118 + QG2 VAL 119 OK 54 87 85 73 3.8-5.4 3912/8191=44...(4)
QB ARG 123 + QG2 VAL 119 OK 32 81 48 85 2.0-5.7 2.6/4025=75...(3)
HB VAL 104 + QG2 VAL 119 OK 26 95 53 52 4.6-5.1 3589/1754=52
* HG LEU 122 + QG2 VAL 119 OK 21 87 25 96 4.4-6.2 4002/3.2=54, ~4006=42...(9)
HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 7.4-10.0
HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 7.4-8.1
HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 7.7-8.8
HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 8.0-9.1
HB2 LEU 65 - QG2 VAL 419 far 0 99 0 - 8.8-9.9
Violated in 0 structures by 0.00 A.
Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 4.78 A increased from 3.83 A):
2 out of 4 assignments used, quality = 0.96:
* HG LEU 96 + QG2 VAL 119 OK 85 85 100 100 2.7-4.7 2.1/1753=97, 2.1/1754=96...(12)
HB2 LEU 122 + QG2 VAL 119 OK 74 99 75 99 3.6-6.6 1882/3.2=68...(9)
HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 6.5-8.4
QB ARG 66 - QG2 VAL 419 far 0 99 0 - 9.9-11.5
Violated in 0 structures by 0.00 A.
Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A):
2 out of 2 assignments used, quality = 0.98:
HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.8-4.1 1491=84, 804/806=81...(4)
QB TYR 52 + QG2 VAL 419 OK 83 100 88 95 4.7-5.5 2.3/250=78, 4.0/238=71...(4)
Violated in 0 structures by 0.00 A.
Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A):
1 out of 1 assignment used, quality = 1.00:
* HA VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.6 3.2=93, 2.9/3969=52...(13)
Violated in 1 structures by 0.00 A.
Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A):
2 out of 4 assignments used, quality = 0.99:
* HA ALA 116 + QG1 VAL 119 OK 96 98 100 98 2.0-3.5 3883=50, 1759/2.1=45...(12)
HA ALA 115 + QG1 VAL 119 OK 60 81 100 74 3.3-3.7 3883=38, 3895/8239=26...(6)
HA LEU 89 - QG1 VAL 119 far 0 83 0 - 7.2-7.7
HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 8.7-9.2
Violated in 0 structures by 0.00 A.
Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A):
0 out of 4 assignments used, quality = 0.00:
! HA ALA 116 - HB VAL 119 far 12 98 13 - 2.6-5.0
HA ALA 115 - HB VAL 119 far 0 81 0 - 4.9-6.6
HA LEU 89 - HB VAL 119 far 0 83 0 - 9.5-10.8
HD2 PRO 98 - HB VAL 119 far 0 87 0 - 9.8-12.2
Violated in 17 structures by 0.97 A.
Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.69 A):
0 out of 0 assignments used, quality = 0.00:
Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 122 + HA VAL 119 OK 100 100 100 100 3.1-3.5 616=99, 3995/4006=80...(10)
HE21 GLN 101 - HA VAL 119 far 0 60 0 - 8.6-10.6
Violated in 0 structures by 0.00 A.
Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A):
1 out of 1 assignment used, quality = 1.00:
* H VAL 119 + HA VAL 119 OK 100 100 100 100 2.8-2.8 2.9=100
Violated in 0 structures by 0.00 A.
Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A):
1 out of 1 assignment used, quality = 0.95:
* H ASP 120 + HA VAL 119 OK 95 95 100 100 3.5-3.5 3.6=100
Violated in 0 structures by 0.00 A.
Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A):
1 out of 4 assignments used, quality = 0.99:
* HZ PHE 92 + HB VAL 119 OK 99 99 100 100 2.4-4.1 174/2.1=95, 181/2.1=91...(11)
HE22 GLN 59 - HB VAL 419 far 0 90 0 - 5.7-8.2
QD PHE 92 - HB VAL 119 far 0 83 0 - 5.7-6.7
HE22 GLN 107 - HB VAL 119 far 0 100 0 - 6.9-8.4
Violated in 0 structures by 0.00 A.
Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.63 A increased from 3.41 A):
1 out of 1 assignment used, quality = 1.00:
* H VAL 119 + HB VAL 119 OK 100 100 100 100 2.4-3.6 1312/2.1=81, 4.0=76...(7)
Violated in 0 structures by 0.00 A.
Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 4.01 A increased from 3.78 A):
1 out of 2 assignments used, quality = 0.94:
H ASP 120 + HB VAL 119 OK 94 95 100 100 2.6-4.0 3981/2.1=73, 3970/2.1=72...(8)
H ALA 55 - HB VAL 419 far 0 100 0 - 9.7-10.9
Violated in 2 structures by 0.01 A.
Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A):
1 out of 3 assignments used, quality = 0.99:
* H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.7-2.6 1312=96, 2.9/3958=46...(13)
H GLY 128 - QG1 VAL 119 far 0 60 0 - 8.2-16.1
H GLN 91 - QG1 VAL 119 far 0 99 0 - 9.2-9.5
Violated in 0 structures by 0.00 A.
Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A):
1 out of 2 assignments used, quality = 0.95:
* H ASP 120 + QG1 VAL 119 OK 95 95 100 100 2.1-4.0 807=94, 806/2.1=72...(10)
H ALA 55 - QG1 VAL 419 far 0 100 0 - 8.9-10.3
Violated in 3 structures by 0.01 A.
Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A):
1 out of 5 assignments used, quality = 0.92:
* HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 1.8-2.5 174=92, 2.2/163=66...(15)
QD PHE 92 - QG1 VAL 119 far 0 97 0 - 4.4-4.7
HE22 GLN 59 - QG1 VAL 419 far 0 99 0 - 4.6-6.6
HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 4.9-5.8
H LEU 96 - QG1 VAL 119 far 0 63 0 - 5.2-5.7
Violated in 0 structures by 0.00 A.
Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A):
1 out of 1 assignment used, quality = 0.99:
* QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 2.6-3.1 163=99, 2.2/174=69...(18)
Violated in 0 structures by 0.00 A.
Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A):
2 out of 5 assignments used, quality = 0.97:
* HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 1.8-3.1 181=89, 3972/2.1=80...(16)
QD PHE 92 + QG2 VAL 119 OK 63 97 65 100 4.5-5.1 2.2/3977=58, 151/2.1=53...(15)
HE22 GLN 59 - QG2 VAL 419 far 15 99 15 - 4.4-6.3
H LEU 96 - QG2 VAL 119 far 0 63 0 - 5.8-6.6
HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 7.0-7.8
Violated in 0 structures by 0.00 A.
Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A):
1 out of 2 assignments used, quality = 1.00:
* QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.6-3.4 163/2.1=92, 2.2/181=85...(20)
QD PHE 50 - QG2 VAL 419 far 0 76 0 - 8.2-8.6
Violated in 0 structures by 0.00 A.
Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A):
1 out of 3 assignments used, quality = 0.99:
* H LEU 122 + QG2 VAL 119 OK 99 100 100 100 4.3-4.8 616/3.2=85, 1328/2.1=70...(7)
HE21 GLN 101 - QG2 VAL 119 far 0 60 0 - 7.1-8.5
HE21 GLN 64 - QG2 VAL 419 far 0 100 0 - 9.6-10.8
Violated in 0 structures by 0.00 A.
Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A):
1 out of 2 assignments used, quality = 1.00:
* H VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.3-3.7 1312/2.1=83, 4.1=74...(14)
H GLN 91 - QG2 VAL 119 far 0 89 0 - 10.0-10.6
Violated in 3 structures by 0.01 A.
Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A):
1 out of 2 assignments used, quality = 0.95:
* H ASP 120 + QG2 VAL 119 OK 95 95 100 100 2.0-3.1 806=95, 3970/2.1=69...(11)
H ALA 55 - QG2 VAL 419 far 0 100 0 - 7.0-8.4
Violated in 0 structures by 0.00 A.
Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 122 + QA GLY 121 OK 100 100 100 100 2.8-2.9 2.9=100
HE21 GLN 59 - QA GLY 421 far 0 57 0 - 6.1-7.1
Violated in 0 structures by 0.00 A.
Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A):
1 out of 3 assignments used, quality = 0.99:
* H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.3 2.5=100
H VAL 104 - QA GLY 106 far 0 69 0 - 5.7-5.9
H VAL 104 - QA GLY 121 far 0 99 0 - 9.0-9.7
Violated in 0 structures by 0.00 A.
Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A):
1 out of 1 assignment used, quality = 1.00:
* H LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-2.9 3.0=100
Violated in 0 structures by 0.00 A.
Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.77 A increased from 3.55 A):
1 out of 1 assignment used, quality = 0.98:
* H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.6 3.6=100
Violated in 0 structures by 0.00 A.
Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A):
1 out of 1 assignment used, quality = 0.97:
* H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.3-2.8 1326=86, 1324/3.0=66...(20)
Violated in 0 structures by 0.00 A.
Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A):
1 out of 1 assignment used, quality = 1.00:
* H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.6-3.7 3.9=100
Violated in 0 structures by 0.00 A.
Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A):
1 out of 2 assignments used, quality = 1.00:
* H LEU 122 + HG LEU 122 OK 100 100 100 100 2.0-2.8 1324=99, 3995/2.1=77...(17)
HE21 GLN 59 - HG LEU 422 far 0 57 0 - 8.4-10.3
Violated in 0 structures by 0.00 A.
Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.72 A increased from 4.20 A):
1 out of 2 assignments used, quality = 0.60:
H ARG 123 + HG LEU 122 OK 60 60 100 100 1.9-4.6 593/1324=81, 3992/2.1=75...(11)
H LEU 118 - HG LEU 122 far 0 100 0 - 6.0-6.5
Violated in 0 structures by 0.00 A.
Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.66 A):
0 out of 2 assignments used, quality = 0.00:
H GLY 128 - HG LEU 122 far 2 99 3 - 3.8-14.5
H ALA 115 - HG LEU 122 far 0 95 0 - 9.9-11.2
Violated in 20 structures by 3.02 A.
Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 4.13 A increased from 3.89 A):
1 out of 4 assignments used, quality = 1.00:
* H LEU 122 + QD2 LEU 122 OK 100 100 100 100 3.6-4.1 1324/2.1=95, 3995/2.1=85...(15)
HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.7-11.6
HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 8.7-10.6
H PHE 47 - QD2 LEU 86 far 0 78 0 - 8.7-11.0
Violated in 0 structures by 0.00 A.
Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.74 A increased from 4.21 A):
1 out of 5 assignments used, quality = 0.60:
* H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.4-4.8 3.6/565=87, 3989/2.1=75...(12)
H GLN 82 - QD2 LEU 86 far 3 65 5 - 5.0-6.7
H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.6-7.2
H GLU 114 - QD2 LEU 86 far 0 77 0 - 6.7-7.6
H ALA 43 - QD2 LEU 86 far 0 48 0 - 7.7-9.3
Violated in 5 structures by 0.02 A.
Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.61 A):
2 out of 2 assignments used, quality = 0.93:
* H ARG 103 + QD1 LEU 122 OK 90 99 98 93 3.8-4.7 240/4007=60...(8)
H ILE 100 + QD1 LEU 122 OK 28 100 33 85 5.0-6.3 3.0/4005=79...(5)
Violated in 2 structures by 0.02 A.
Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A):
1 out of 1 assignment used, quality = 0.97:
* H LEU 122 + QD1 LEU 122 OK 97 97 100 100 3.1-3.3 1324/2.1=75...(19)
Violated in 2 structures by 0.00 A.
Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A):
0 out of 2 assignments used, quality = 0.00:
H GLY 128 - QD1 LEU 122 far 5 99 5 - 4.6-12.9
H ALA 115 - QD1 LEU 122 far 0 95 0 - 7.5-8.2
Violated in 20 structures by 2.66 A.
Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A):
0 out of 2 assignments used, quality = 0.00:
H SER 79 - QD2 LEU 86 far 0 100 0 - 5.1-6.6
H LEU 68 - QD2 LEU 86 far 0 60 0 - 9.9-12.7
Violated in 20 structures by 1.58 A.
Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A):
2 out of 2 assignments used, quality = 0.99:
* HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100
HG12 ILE 100 + HB2 LEU 122 OK 21 100 73 29 2.4-5.9 3953/3952=9, 3945/1882=8...(7)
Violated in 0 structures by 0.00 A.
Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A):
1 out of 3 assignments used, quality = 0.99:
* HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100
HG2 ARG 103 - HB3 LEU 122 far 14 81 18 - 3.0-4.3
HG LEU 96 - HB3 LEU 122 far 0 83 0 - 7.2-11.1
Violated in 0 structures by 0.00 A.
Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A):
1 out of 6 assignments used, quality = 0.98:
* HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.9-3.0 3.0=100
HB3 GLU 125 - HB3 LEU 122 far 2 99 3 - 4.0-8.3
HB3 ARG 103 - HB3 LEU 122 far 0 65 0 - 4.1-5.2
HB VAL 104 - HB3 LEU 122 far 0 78 0 - 6.9-7.8
HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.8-8.2
HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 9.5-10.8
Violated in 0 structures by 0.00 A.
Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A):
1 out of 2 assignments used, quality = 0.99:
* HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.4-2.6 3.0=100
HG12 ILE 100 - HA LEU 122 far 0 100 0 - 5.0-6.6
Violated in 0 structures by 0.00 A.
Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A):
1 out of 1 assignment used, quality = 0.99:
* HA VAL 119 + HG LEU 122 OK 99 100 100 100 1.8-4.1 4006/2.1=87, 616/1324=69...(9)
Violated in 1 structures by 0.00 A.
Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.68 A increased from 4.40 A):
1 out of 4 assignments used, quality = 0.78:
QA GLY 121 + HG LEU 122 OK 78 78 100 100 3.8-4.7 2.9/1324=93, 3607=86...(16)
QA GLY 127 - HG LEU 122 far 2 95 3 - 5.0-12.0
HA ALA 115 - HG LEU 122 far 0 87 0 - 7.3-8.5
QA GLY 106 - HG LEU 122 far 0 100 0 - 8.6-9.8
Violated in 1 structures by 0.00 A.
Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.74 A increased from 4.46 A):
1 out of 3 assignments used, quality = 0.95:
* HA LEU 118 + HG LEU 122 OK 95 100 100 95 3.6-4.6 3.0/4017=74, 619/1318=59...(5)
HA ARG 103 - HG LEU 122 far 0 96 0 - 6.7-7.5
HA2 GLY 57 - HG LEU 422 far 0 93 0 - 10.0-12.0
Violated in 0 structures by 0.00 A.
Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A):
1 out of 4 assignments used, quality = 0.76:
* HA ILE 100 + QD1 LEU 122 OK 76 96 100 79 2.6-3.9 3461/4007=23, 425=20...(12)
QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.6-5.0
HA GLN 105 - QD1 LEU 122 far 0 71 0 - 6.8-7.9
HA PRO 112 - QD1 LEU 122 far 0 85 0 - 9.4-10.2
Violated in 1 structures by 0.01 A.
Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A):
1 out of 1 assignment used, quality = 0.93:
* HA VAL 119 + QD1 LEU 122 OK 93 100 100 93 1.9-2.6 4002/2.1=48, 616/3995=41...(9)
Violated in 0 structures by 0.00 A.
Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 4.21 A increased from 3.97 A):
1 out of 3 assignments used, quality = 0.99:
* QD ARG 103 + QD1 LEU 122 OK 99 100 100 99 1.8-4.0 4008/2.1=51, 240/3994=35...(17)
QD ARG 124 - QD1 LEU 122 far 2 87 3 - 4.5-9.4
HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 6.9-8.2
Violated in 0 structures by 0.00 A.
Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.84 A increased from 3.61 A):
2 out of 8 assignments used, quality = 0.98:
* QD ARG 103 + QD2 LEU 122 OK 97 100 100 97 2.6-3.9 4007/2.1=60, 2.5/4036=36...(13)
HA LEU 73 + QD2 LEU 86 OK 54 72 93 81 3.0-4.4 2650/2.1=63, 2648/3.2=39...(6)
QD ARG 124 - QD2 LEU 122 far 5 71 8 - 3.3-9.0
HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 6.2-9.5
HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 7.1-10.3
HA LEU 73 - QD2 LEU 386 far 0 72 0 - 8.6-11.9
HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 9.8-12.9
HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 9.8-11.8
Violated in 0 structures by 0.00 A.
Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A):
1 out of 6 assignments used, quality = 0.99:
* HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.2 3.2=98, 3.0/565=54...(16)
HG12 ILE 100 - QD2 LEU 122 poor 7 100 23 30 1.9-5.3 4013/2.1=13, 3998/3.2=9...(6)
QG ARG 74 - QD2 LEU 86 far 0 73 0 - 5.8-7.4
QG ARG 66 - QD2 LEU 386 far 0 66 0 - 8.2-9.1
Violated in 0 structures by 0.00 A.
Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A):
2 out of 14 assignments used, quality = 1.00:
* HG LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100
HB3 ARG 103 + QD2 LEU 122 OK 45 83 73 75 2.0-3.7 4015/2.1=20, 1.8/3543=18...(11)
HB3 GLU 125 - QD2 LEU 122 far 0 100 0 - 3.8-7.9
HB VAL 104 - QD2 LEU 122 far 0 60 0 - 4.3-6.4
HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 5.7-7.9
HG LEU 118 - QD2 LEU 122 far 0 100 0 - 5.8-6.9
HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 6.3-7.1
HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 6.4-8.5
HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.7-9.1
HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 7.8-8.6
HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.2-10.4
HB2 LEU 65 - QD2 LEU 386 far 0 73 0 - 9.7-10.9
HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 9.7-12.4
QB ARG 46 - QD2 LEU 86 far 0 71 0 - 9.7-11.4
Violated in 0 structures by 0.00 A.
Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 2.82 A):
2 out of 11 assignments used, quality = 0.98:
HB2 LEU 122 + QD2 LEU 122 OK 95 96 100 99 3.1-3.1 3.2=71, 4014/2.1=64...(15)
* HG2 ARG 103 + QD2 LEU 122 OK 51 65 98 80 1.9-2.8 1.8/4036=25, 2.5/4008=21...(12)
HG LEU 96 - QD2 LEU 122 far 0 93 0 - 4.7-9.9
QB ARG 66 - QD2 LEU 386 far 0 78 0 - 6.6-7.4
HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 7.5-8.8
HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 8.8-10.2
HG2 GLN 91 - QD2 LEU 386 far 0 54 0 - 8.9-12.4
QB ARG 66 - QD2 LEU 86 far 0 78 0 - 9.2-12.5
HB2 LYS 80 - QD2 LEU 386 far 0 69 0 - 9.5-11.3
HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 9.6-11.6
HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 9.7-11.1
Violated in 1 structures by 0.01 A.
Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A):
2 out of 3 assignments used, quality = 1.00:
* HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.5-2.8 3.2=83, 1.8/4014=78...(19)
HG12 ILE 100 + QD1 LEU 122 OK 23 99 50 47 2.6-4.3 4.2/4005=24...(8)
HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 6.1-7.4
Violated in 0 structures by 0.00 A.
Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A):
1 out of 4 assignments used, quality = 0.83:
* HB2 LEU 122 + QD1 LEU 122 OK 83 85 100 98 1.9-2.2 3.2=55, 1.8/4013=42...(20)
HG LEU 96 - QD1 LEU 122 far 0 99 0 - 5.1-7.6
HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 7.9-8.7
QB ALA 61 - QD1 LEU 422 far 0 68 0 - 8.8-9.5
Violated in 0 structures by 0.00 A.
Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A):
2 out of 7 assignments used, quality = 0.99:
HG LEU 122 + QD1 LEU 122 OK 98 98 100 100 2.1-2.1 2.1=100
* HB3 ARG 103 + QD1 LEU 122 OK 44 65 98 69 2.1-2.9 1.8/3543=16, 3.4/4007=15...(16)
HB VAL 104 - QD1 LEU 122 far 0 78 0 - 3.2-4.2
HG LEU 118 - QD1 LEU 122 far 0 98 0 - 3.8-4.4
HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 5.5-8.5
HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 6.7-7.8
HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 9.0-10.0
Violated in 0 structures by 0.00 A.
Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.9-3.0 3.0=100
HG12 ILE 100 - HG LEU 122 poor 9 99 23 42 3.3-5.9 4013/2.1=15...(6)
HB2 LEU 96 - HG LEU 122 far 0 71 0 - 8.2-10.7
Violated in 0 structures by 0.00 A.
Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A):
1 out of 2 assignments used, quality = 0.58:
* HB3 LEU 118 + HG LEU 122 OK 58 76 100 76 3.4-4.4 3.0/4004=52, 540=35...(4)
QB ALA 102 - HG LEU 122 far 0 100 0 - 8.3-9.3
Violated in 2 structures by 0.02 A.
Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A):
2 out of 4 assignments used, quality = 1.00:
* QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100
QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100
QD1 ILE 100 - HG LEU 122 far 2 97 3 - 3.0-6.7
QQG VAL 104 - HG LEU 122 far 0 100 0 - 4.7-6.7
Violated in 0 structures by 0.00 A.
Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A):
2 out of 4 assignments used, quality = 1.00:
QD2 LEU 122 + HB3 LEU 122 OK 99 100 100 99 2.0-2.2 3.2=99
* QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 99 2.5-2.8 3.2=99
QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 3.8-6.0
QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 5.8-6.8
Violated in 0 structures by 0.00 A.
Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A):
3 out of 5 assignments used, quality = 0.99:
* QD1 ILE 100 + HA ARG 123 OK 99 100 100 99 1.9-3.5 3484=77, 4039/2.5=72...(8)
QD2 LEU 122 + HA ARG 123 OK 23 99 25 94 2.5-5.9 3992/2.9=57, ~3989=37...(10)
QG2 ILE 100 + HA ARG 123 OK 23 71 45 73 4.0-5.9 3.2/3484=50, ~4039=36...(4)
QD1 LEU 122 - HA ARG 123 far 2 99 3 - 4.8-5.7
QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.8-8.7
Violated in 0 structures by 0.00 A.
Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A):
1 out of 3 assignments used, quality = 1.00:
* HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100
HG3 ARG 103 - QD ARG 123 far 0 98 0 - 9.2-10.6
HB2 LEU 62 - QD ARG 423 far 0 100 0 - 9.7-11.1
Violated in 0 structures by 0.00 A.
Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.87 A):
1 out of 5 assignments used, quality = 1.00:
* HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100
HB2 LEU 122 - QD ARG 123 far 0 78 0 - 4.4-8.3
HB3 ARG 124 - QD ARG 123 far 0 65 0 - 4.6-8.4
HB ILE 100 - QD ARG 123 far 0 97 0 - 5.6-6.7
HG2 ARG 103 - QD ARG 123 far 0 99 0 - 8.5-9.7
Violated in 0 structures by 0.00 A.
Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A):
1 out of 5 assignments used, quality = 1.00:
* QB ARG 123 + QD ARG 123 OK 100 100 100 100 2.0-2.6 2.6=100
HB2 GLU 53 - QD ARG 423 far 0 100 0 - 7.0-8.7
HB3 PRO 126 - QD ARG 123 far 0 98 0 - 7.8-13.7
HB VAL 104 - QD ARG 123 far 0 99 0 - 7.8-9.2
HB2 ARG 103 - QD ARG 123 far 0 76 0 - 8.6-10.0
Violated in 0 structures by 0.00 A.
Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.85 A increased from 3.62 A):
1 out of 1 assignment used, quality = 0.93:
* QG2 VAL 119 + QD ARG 123 OK 93 99 100 93 1.9-3.8 1756=75, 1761/4027=46...(5)
Violated in 0 structures by 0.00 A.
Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A):
1 out of 4 assignments used, quality = 0.96:
* QD1 ILE 100 + QD ARG 123 OK 96 97 100 100 2.7-4.0 2729=97, 4039/2.6=55...(8)
QD2 LEU 122 - QD ARG 123 far 5 100 5 - 4.5-7.5
QD1 LEU 122 - QD ARG 123 far 0 100 0 - 5.2-7.0
QQG VAL 104 - QD ARG 123 far 0 100 0 - 6.8-7.8
Violated in 0 structures by 0.00 A.
Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A):
1 out of 2 assignments used, quality = 0.92:
* HA ASP 120 + QD ARG 123 OK 92 98 100 93 1.8-3.5 4035/2.5=43, 4032/2.5=42...(6)
HA GLU 125 - QD ARG 123 far 0 89 0 - 7.2-10.1
Violated in 0 structures by 0.00 A.
Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A):
3 out of 4 assignments used, quality = 0.83:
QG GLU 54 + QD ARG 423 OK 58 100 100 58 2.1-4.0 2190/4040=33...(3)
HB VAL 119 + QD ARG 123 OK 49 99 58 85 3.6-5.2 2.1/4025=76, 4.7/4042=23...(4)
HG2 PRO 58 + QD ARG 423 OK 21 100 48 45 3.6-5.0 1755/1756=26, 2179/4040=26
HG2 PRO 97 - QD ARG 123 far 0 81 0 - 5.8-7.1
Violated in 0 structures by 0.00 A.
Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A):
1 out of 1 assignment used, quality = 1.00:
* QD ARG 123 + QB ARG 123 OK 100 100 100 100 2.0-2.6 2.6=100
Violated in 0 structures by 0.00 A.
Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.41 A increased from 4.15 A):
1 out of 2 assignments used, quality = 0.99:
* HA ASP 120 + QB ARG 123 OK 99 100 100 99 2.8-4.4 4027/2.6=74, 4035/2.5=70...(6)
HA GLU 125 - QB ARG 123 far 0 60 0 - 5.7-7.7
Violated in 0 structures by 0.00 A.
Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.60 A increased from 4.33 A):
1 out of 4 assignments used, quality = 1.00:
* HA ASP 120 + HG3 ARG 123 OK 100 100 100 100 2.8-4.6 4027/2.5=87, 4035/1.8=84...(5)
HA GLU 125 - HG3 ARG 123 far 0 76 0 - 6.5-10.2
HA GLU 125 - HG3 ARG 103 far 0 72 0 - 9.9-14.4
HA ASP 120 - HG3 ARG 103 far 0 98 0 - 10.0-11.8
Violated in 3 structures by 0.01 A.
Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A):
1 out of 6 assignments used, quality = 1.00:
* HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-3.7 1232=100, 4034/1.8=69...(12)
HA LEU 122 - HG3 ARG 123 far 0 87 0 - 4.5-7.3
HA GLN 107 - HG3 ARG 103 far 0 98 0 - 6.5-10.1
HA LEU 122 - HG3 ARG 103 far 0 83 0 - 6.8-7.8
HA ARG 123 - HG3 ARG 103 far 0 98 0 - 7.2-8.8
HA ARG 108 - HG3 ARG 103 far 0 91 0 - 8.7-12.2
Violated in 2 structures by 0.01 A.
Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.69 A increased from 3.47 A):
1 out of 7 assignments used, quality = 1.00:
* HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.2-3.8 1232/1.8=83, 4.2=70...(12)
HA LEU 122 - HG2 ARG 103 far 0 80 0 - 5.1-6.2
HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.3-6.5
HA ARG 123 - HG2 ARG 103 far 0 96 0 - 6.0-7.9
HB2 SER 111 - HG LEU 86 far 0 71 0 - 6.2-8.3
HA PRO 75 - HG LEU 86 far 0 67 0 - 6.6-8.9
HA GLN 107 - HG2 ARG 103 far 0 97 0 - 7.1-9.8
Violated in 2 structures by 0.01 A.
Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.33 A):
1 out of 4 assignments used, quality = 0.99:
* HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 1.9-3.9 4027/2.5=74, 4032/1.8=69...(5)
HA GLU 125 - HG2 ARG 123 far 0 60 0 - 6.4-9.6
HA GLU 125 - HG2 ARG 103 far 0 54 0 - 8.8-13.2
HA ASP 120 - HG2 ARG 103 far 0 96 0 - 9.6-10.7
Violated in 1 structures by 0.02 A.
Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A):
2 out of 10 assignments used, quality = 0.91:
* QD1 ILE 100 + HG3 ARG 123 OK 73 100 88 83 2.2-5.1 4039/2.5=44, 2729/2.5=43...(6)
QD2 LEU 122 + HG3 ARG 103 OK 67 96 78 90 3.1-4.0 4008/2.5=30, 4012/1.8=29...(13)
QD1 LEU 122 - HG3 ARG 103 far 5 97 5 - 3.0-4.4
QQG VAL 104 - HG3 ARG 103 far 2 98 3 - 3.5-5.4
QG2 ILE 100 - HG3 ARG 123 far 0 71 0 - 3.9-6.9
QG2 ILE 100 - HG3 ARG 103 far 0 67 0 - 4.0-5.2
QD2 LEU 122 - HG3 ARG 123 far 0 99 0 - 4.1-7.6
QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 4.6-7.2
QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 4.7-6.3
QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 6.7-9.7
Violated in 2 structures by 0.08 A.
Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A):
2 out of 10 assignments used, quality = 1.00:
HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100
* HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100
HB3 ARG 124 - HG3 ARG 123 far 3 65 5 - 2.7-7.9
HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 3.4-8.0
HB ILE 100 - HG3 ARG 123 far 0 97 0 - 5.2-8.6
HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 5.6-6.7
HB ILE 100 - HG3 ARG 103 far 0 93 0 - 6.0-6.4
HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 7.0-13.9
HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 7.6-10.6
HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 8.5-10.7
Violated in 0 structures by 0.00 A.
Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A):
4 out of 13 assignments used, quality = 0.99:
QD1 LEU 122 + HG2 ARG 103 OK 87 97 100 90 1.9-3.6 4007/2.5=34...(13)
QD2 LEU 122 + HG2 ARG 103 OK 83 97 100 86 1.9-2.8 4036/1.8=29, 4008/2.5=26...(12)
* QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100
QD1 ILE 100 + HG2 ARG 123 OK 31 97 38 86 2.4-5.2 2729/2.5=36, 4036/1.8=32...(9)
QD2 LEU 122 - HG2 ARG 123 far 2 100 3 - 3.5-7.1
QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 4.0-6.0
QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 4.8-5.7
QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.8-6.6
QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 6.8-9.0
QG2 VAL 77 - HG LEU 86 far 0 75 0 - 7.4-8.5
QD2 LEU 86 - HG LEU 386 far 0 67 0 - 8.5-12.9
Violated in 0 structures by 0.00 A.
Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.76 A increased from 3.35 A):
1 out of 6 assignments used, quality = 0.92:
* QD1 ILE 100 + QB ARG 123 OK 92 99 100 93 2.5-3.8 2729/2.6=56, 3484/2.5=46...(9)
QG2 ILE 100 - QB ARG 123 far 9 95 10 - 3.8-5.9
QD2 LEU 122 - QB ARG 123 far 4 85 5 - 2.6-6.4
QD1 LEU 122 - QB ARG 123 far 0 87 0 - 4.6-6.2
QQG VAL 104 - QB ARG 123 far 0 92 0 - 6.0-8.5
QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.2-9.7
Violated in 1 structures by 0.00 A.
Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A):
1 out of 1 assignment used, quality = 0.96:
QE TYR 52 + QD ARG 423 OK 96 99 100 97 2.6-3.6 3485/2729=75...(5)
Violated in 0 structures by 0.00 A.
Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.68 A):
1 out of 2 assignments used, quality = 0.76:
* H ARG 123 + QD ARG 123 OK 76 76 100 100 2.8-4.7 4044/2.5=81, 4043/2.5=76...(11)
H LEU 118 - QD ARG 123 far 0 99 0 - 7.2-8.9
Violated in 1 structures by 0.00 A.
Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.50 A increased from 5.34 A):
2 out of 2 assignments used, quality = 1.00:
H ASP 120 + QD ARG 123 OK 100 100 100 100 3.7-5.4 3.0/4027=96, 806/4025=85...(6)
H ALA 55 + QD ARG 423 OK 26 97 83 32 5.3-7.1 809/4028=31
Violated in 0 structures by 0.00 A.
Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.28 A increased from 4.03 A):
1 out of 4 assignments used, quality = 0.92:
* H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.9-4.2 4044/1.8=85, 4048/2.5=80...(10)
H LEU 118 - HG3 ARG 103 far 0 89 0 - 6.8-11.3
H ARG 123 - HG3 ARG 103 far 0 88 0 - 7.5-8.6
H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.2-10.3
Violated in 0 structures by 0.00 A.
Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A):
1 out of 5 assignments used, quality = 0.92:
* H ARG 123 + HG2 ARG 123 OK 92 92 100 100 1.9-3.6 4048/2.5=72, 4043/1.8=67...(11)
H ARG 123 - HG2 ARG 103 far 0 86 0 - 6.1-7.2
H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.3-10.3
H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.9-9.3
H GLU 114 - HG LEU 86 far 0 85 0 - 8.8-10.8
Violated in 0 structures by 0.00 A.
Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.8 2.9=100
Violated in 0 structures by 0.00 A.
Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.12 A):
1 out of 1 assignment used, quality = 0.97:
* H ARG 124 + HA ARG 123 OK 97 97 100 100 2.3-3.6 3.6=100
Violated in 0 structures by 0.00 A.
Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A):
1 out of 3 assignments used, quality = 0.99:
* H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-3.1 3.5=97, 3565/2.5=49...(13)
H LEU 118 - QB ARG 123 far 0 76 0 - 7.8-9.7
H ALA 61 - QB ARG 423 far 0 81 0 - 9.4-11.0
Violated in 0 structures by 0.00 A.
Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A):
1 out of 3 assignments used, quality = 0.99:
* QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-2.9 3.4=100
QD ARG 103 - HB3 ARG 124 far 0 89 0 - 7.3-13.0
HD3 PRO 97 - HB3 ARG 124 far 0 98 0 - 9.6-14.2
Violated in 0 structures by 0.00 A.
Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A):
1 out of 3 assignments used, quality = 0.89:
* HB2 ARG 124 + QD ARG 124 OK 89 99 100 90 2.0-2.8 1.8/4052=62, 3.4=54...(5)
HB3 ARG 103 - QD ARG 124 far 0 71 0 - 4.7-12.9
HG LEU 96 - QD ARG 124 far 0 89 0 - 8.9-14.5
Violated in 0 structures by 0.00 A.
Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A):
1 out of 3 assignments used, quality = 0.94:
* HB3 ARG 124 + QD ARG 124 OK 94 100 100 94 2.0-2.9 1.8/4051=70, 3.4=61...(6)
HG2 ARG 123 - QD ARG 124 far 0 78 0 - 4.2-8.2
HB ILE 100 - QD ARG 124 far 0 92 0 - 6.5-12.0
Violated in 1 structures by 0.00 A.
Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A):
1 out of 1 assignment used, quality = 1.00:
* QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100
Violated in 0 structures by 0.00 A.
Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.80 A):
1 out of 3 assignments used, quality = 1.00:
* HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100
HG2 ARG 123 - QG ARG 124 far 0 78 0 - 3.8-7.5
HB ILE 100 - QG ARG 124 far 0 92 0 - 5.3-10.5
Violated in 0 structures by 0.00 A.
Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A):
1 out of 3 assignments used, quality = 0.99:
* HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100
HB3 ARG 103 - QG ARG 124 far 0 71 0 - 5.2-11.9
HG LEU 96 - QG ARG 124 far 0 89 0 - 8.4-13.8
Violated in 0 structures by 0.00 A.
Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A):
1 out of 2 assignments used, quality = 0.96:
* H ARG 124 + HA ARG 124 OK 96 96 100 100 2.8-2.9 3.0=100
H GLY 121 - HA ARG 124 far 0 73 0 - 7.2-9.3
Violated in 0 structures by 0.00 A.
Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A):
1 out of 3 assignments used, quality = 1.00:
* H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.5-3.9 4.0=100
H ARG 124 - HB3 ARG 103 far 0 45 0 - 6.3-10.0
H ARG 108 - HB3 ARG 103 far 0 32 0 - 8.2-8.8
Violated in 0 structures by 0.00 A.
Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A):
1 out of 1 assignment used, quality = 1.00:
* H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.6-4.0 4.0=100
Violated in 0 structures by 0.00 A.
Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.40 A):
1 out of 2 assignments used, quality = 0.72:
* QD2 LEU 96 + HB2 GLN 101 OK 72 72 100 100 4.9-5.1 2.1/4062=92, 1752/3.0=70...(29)
QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 8.7-12.6
Violated in 0 structures by 0.00 A.
Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A):
0 out of 0 assignments used, quality = 0.00:
Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A):
1 out of 2 assignments used, quality = 0.83:
* QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 3.6-4.0 3331/3.0=80, 3324/3.0=72...(30)
QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 10.0-13.7
Violated in 0 structures by 0.00 A.
Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A):
3 out of 7 assignments used, quality = 1.00:
HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100
* HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100
HG3 GLN 101 + HB3 GLN 101 OK 55 64 100 86 2.2-2.3 3.0=52, ~437=24...(9)
QB GLU 99 - HB3 GLU 125 far 0 83 0 - 4.2-12.7
QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.1-6.1
QB GLN 105 - HB3 GLN 101 far 0 36 0 - 5.3-6.3
QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.4-6.8
Violated in 0 structures by 0.00 A.
Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.50 A increased from 5.44 A):
0 out of 2 assignments used, quality = 0.00:
! QD2 LEU 96 - HB3 GLN 101 far 0 61 0 - 6.2-6.4
QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 7.6-11.8
Violated in 20 structures by 0.80 A.
Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 5.02 A increased from 4.73 A):
1 out of 2 assignments used, quality = 0.65:
* QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 4.6-5.0 4062/1.8=87, 3331/3.0=85...(26)
QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.0-12.4
Violated in 0 structures by 0.00 A.
Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A):
1 out of 1 assignment used, quality = 0.99:
* HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.4-3.0 3.0=100
Violated in 0 structures by 0.00 A.
Peak 4067 from c13no.peaks (1.94, 2.30, 36.37 ppm; 2.91 A):
1 out of 6 assignments used, quality = 1.00:
* HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100
HB2 ARG 74 - HG3 GLU 76 far 0 69 0 - 4.1-7.2
HG LEU 122 - QG GLU 125 far 0 100 0 - 4.6-10.9
HB3 GLU 81 - HG3 GLU 376 far 0 83 0 - 8.3-12.5
HB3 ARG 103 - QG GLU 125 far 0 81 0 - 8.6-12.3
HG LEU 118 - QG GLU 125 far 0 100 0 - 9.6-15.1
Violated in 0 structures by 0.00 A.
Peak 4068 from c13no.peaks (2.06, 2.30, 36.37 ppm; 2.57 A):
1 out of 6 assignments used, quality = 0.99:
* HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100
QG PRO 126 - QG GLU 125 poor 20 100 20 - 2.9-5.3
QB GLU 99 - QG GLU 125 far 0 83 0 - 3.8-13.0
QB PRO 75 - HG3 GLU 76 far 0 56 0 - 4.8-6.9
QB PRO 75 - HG3 GLU 376 far 0 56 0 - 9.3-11.7
HB2 GLN 101 - QG GLU 125 far 0 98 0 - 9.8-16.5
Violated in 0 structures by 0.00 A.
Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A):
1 out of 5 assignments used, quality = 1.00:
* QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100
HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 5.4-13.2
HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.7-5.9
HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.8
QB GLN 107 - HB3 GLN 101 far 0 70 0 - 9.5-10.0
Violated in 0 structures by 0.00 A.
Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.55 A):
1 out of 6 assignments used, quality = 1.00:
* QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100
HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 4.8-5.0
HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.6
HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 6.1-14.8
QB GLN 107 - HB2 GLN 101 far 0 82 0 - 9.7-10.1
QG GLU 125 - HB2 GLN 101 far 0 84 0 - 9.8-16.5
Violated in 0 structures by 0.00 A.
Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A):
1 out of 1 assignment used, quality = 1.00:
* H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.2-3.3 3.8=100
Violated in 0 structures by 0.00 A.
Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A):
1 out of 1 assignment used, quality = 0.96:
* H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.9-4.1 3.8=100
Violated in 0 structures by 0.00 A.
Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A):
1 out of 3 assignments used, quality = 0.46:
* H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.8-2.9 4.1=87, 4074/1.8=82...(14)
H GLY 127 - HB3 GLU 125 far 13 89 15 - 3.8-8.2
H GLN 101 - HB3 GLU 125 far 0 73 0 - 8.3-14.6
Violated in 0 structures by 0.00 A.
Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A):
1 out of 4 assignments used, quality = 0.55:
* H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.1-2.2 1134=73, 4073/1.8=65...(19)
H GLY 127 - HB2 GLU 125 far 13 89 15 - 2.2-7.0
H GLN 101 - HB2 GLU 125 far 0 73 0 - 9.0-16.3
H GLN 59 - HB2 GLU 425 far 0 89 0 - 9.7-16.1
Violated in 0 structures by 0.00 A.
Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.62 A):
2 out of 3 assignments used, quality = 1.00:
HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100
* HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100
HA GLU 41 - HB2 PRO 109 far 0 76 0 - 9.6-10.6
Violated in 0 structures by 0.00 A.
Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.96 A increased from 3.52 A):
1 out of 8 assignments used, quality = 0.99:
* HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100
HA VAL 104 - HB2 PRO 109 far 0 84 0 - 5.3-5.6
HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.8-5.8
QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.8-8.2
HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.3-7.5
HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 8.0-8.2
HA GLU 54 - HB3 PRO 426 far 0 89 0 - 9.0-18.3
QA GLY 128 - HB2 PRO 109 far 0 69 0 - 9.1-21.6
Violated in 0 structures by 0.00 A.
Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A):
1 out of 2 assignments used, quality = 1.00:
* HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.9 3.0=100
HA LEU 93 - HB2 PRO 109 far 0 71 0 - 7.3-7.9
Violated in 0 structures by 0.00 A.
Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A):
1 out of 1 assignment used, quality = 1.00:
* HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100
Violated in 0 structures by 0.00 A.
Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A):
1 out of 2 assignments used, quality = 1.00:
* HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100
HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.4-5.4
Violated in 0 structures by 0.00 A.
Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A):
1 out of 1 assignment used, quality = 0.99:
* HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100
Violated in 0 structures by 0.00 A.
Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A):
1 out of 2 assignments used, quality = 0.84:
* HA GLU 125 + HD3 PRO 126 OK 84 100 100 84 2.1-2.7 4083/1.8=65, 3.8=48...(4)
HA ASP 120 - HD3 PRO 126 far 0 60 0 - 8.9-12.7
Violated in 0 structures by 0.00 A.
Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A):
1 out of 2 assignments used, quality = 0.87:
* HA GLU 125 + HD2 PRO 126 OK 87 100 100 87 2.0-2.5 4082/1.8=69, 3.8=51...(4)
HA ASP 120 - HD2 PRO 126 far 0 60 0 - 8.8-13.0
Violated in 0 structures by 0.00 A.
Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A):
0 out of 1 assignment used, quality = 0.00:
H GLN 105 - HB2 PRO 109 far 0 96 0 - 7.2-7.7
Violated in 20 structures by 3.41 A.
Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A):
1 out of 3 assignments used, quality = 1.00:
* HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100
QG GLN 105 - HG3 GLN 101 poor 14 71 20 - 3.0-4.0
HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 7.1-7.6
Violated in 0 structures by 0.00 A.
Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100
Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A):
1 out of 1 assignment used, quality = 1.00:
* HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.6-3.3 434/1.8=78, 4.2=70...(24)
Violated in 0 structures by 0.00 A.
Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.70 A increased from 4.42 A):
1 out of 2 assignments used, quality = 0.87:
* HB2 LEU 96 + HG3 GLN 101 OK 87 87 100 100 4.0-4.6 4096/1.8=93, 1198/3.5=64...(23)
HG12 ILE 100 - HG3 GLN 101 far 0 92 0 - 8.9-9.4
Violated in 0 structures by 0.00 A.
Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 5.05 A increased from 4.49 A):
1 out of 2 assignments used, quality = 0.76:
QB ALA 102 + HG3 GLN 101 OK 76 76 100 100 4.8-5.0 2.1/4094=88, 3.0/4104=73...(11)
HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 9.6-11.0
Violated in 1 structures by 0.01 A.
Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 5.00 A increased from 4.45 A):
1 out of 1 assignment used, quality = 0.93:
* QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 3.9-4.9 3503/1.8=97...(23)
Violated in 0 structures by 0.00 A.
Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A):
1 out of 7 assignments used, quality = 0.81:
* QQG VAL 104 + HG3 GLN 101 OK 81 83 100 98 3.1-4.0 3596/1.8=64, 3512/3.0=57...(11)
HB3 LEU 96 - HG3 GLN 101 far 0 63 0 - 5.0-6.1
QG2 ILE 100 - HG3 GLN 101 far 0 99 0 - 5.3-5.7
QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 7.2-8.5
QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 7.8-10.1
QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 7.8-8.0
QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 9.4-10.3
Violated in 0 structures by 0.00 A.
Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A):
1 out of 4 assignments used, quality = 0.70:
HA ALA 102 + HG3 GLN 101 OK 70 71 100 99 4.2-4.4 2.1/4091=59, 2.9/4104=59...(11)
HA PRO 98 - HG3 GLN 101 far 0 100 0 - 5.1-5.6
HA ARG 103 - HG3 GLN 101 far 0 71 0 - 7.6-8.2
HA GLU 99 - HG3 GLN 101 far 0 99 0 - 8.0-8.1
Violated in 1 structures by 0.01 A.
Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A):
1 out of 8 assignments used, quality = 0.42:
* HA ALA 102 + QG GLN 105 OK 42 43 100 98 2.1-3.3 1587/2.1=54, 1588=54...(11)
HA PRO 98 - HG2 GLN 101 far 0 100 0 - 4.6-6.2
HA ALA 102 - HG2 GLN 101 far 0 71 0 - 5.0-5.3
HA ARG 103 - QG GLN 105 far 0 43 0 - 5.1-6.4
HA PRO 98 - QG GLN 105 far 0 70 0 - 6.7-7.8
HA GLU 99 - QG GLN 105 far 0 69 0 - 7.7-9.1
HA GLU 99 - HG2 GLN 101 far 0 99 0 - 8.0-8.5
HA ARG 103 - HG2 GLN 101 far 0 71 0 - 8.0-8.2
Violated in 0 structures by 0.00 A.
Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A):
1 out of 5 assignments used, quality = 0.71:
* HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 2.9-3.3 3.2/3503=52, 4090/1.8=50...(22)
HB2 LEU 96 - QG GLN 105 far 0 43 0 - 5.9-7.4
HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 7.8-8.3
HG12 ILE 100 - QG GLN 105 far 0 68 0 - 8.8-10.5
HB3 LEU 122 - QG GLN 105 far 0 71 0 - 9.5-11.4
Violated in 0 structures by 0.00 A.
Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 4.68 A increased from 3.94 A):
1 out of 4 assignments used, quality = 0.46:
QB ALA 102 + QG GLN 105 OK 46 46 100 100 3.7-4.6 2.1/4095=92, 1796=74...(11)
QB ALA 102 - HG2 GLN 101 far 2 76 3 - 5.2-5.8
HB3 LEU 118 - QG GLN 105 far 0 70 0 - 7.2-9.6
HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 8.5-9.9
Violated in 0 structures by 0.00 A.
Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A):
2 out of 8 assignments used, quality = 1.00:
HG3 GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100
* HB2 GLN 101 + HG2 GLN 101 OK 92 100 100 92 2.6-2.7 437=64, 3.0/434=24...(13)
HG3 GLN 101 - QG GLN 105 far 4 70 5 - 3.0-4.0
HB2 GLN 101 - QG GLN 105 far 0 71 0 - 5.0-6.3
HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 8.3-8.7
QB GLU 99 - HG2 GLN 101 far 0 97 0 - 8.3-8.9
QB GLU 99 - QG GLN 105 far 0 66 0 - 8.4-9.7
HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A):
1 out of 4 assignments used, quality = 0.96:
* HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-2.3 3.0=100
HB VAL 104 - HG3 GLN 101 far 0 100 0 - 6.0-7.3
HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 7.7-8.2
HG LEU 118 - HG3 GLN 101 far 0 63 0 - 10.0-11.0
Violated in 0 structures by 0.00 A.
Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A):
2 out of 2 assignments used, quality = 1.00:
* HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 3.5-3.6 3.5=100
HE22 GLN 105 + HG3 GLN 101 OK 90 97 100 93 2.4-3.9 1229=74, 1228/1.8=34...(6)
Violated in 0 structures by 0.00 A.
Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.50 A increased from 5.25 A):
1 out of 3 assignments used, quality = 0.97:
* H LEU 96 + HG3 GLN 101 OK 97 97 100 100 5.6-5.8 1183/1.8=92, 1184/3.0=81...(10)
QD PHE 92 - HG3 GLN 101 far 0 99 0 - 8.4-9.0
HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 8.9-10.0
Violated in 20 structures by 0.25 A.
Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.50 A increased from 5.05 A):
1 out of 2 assignments used, quality = 1.00:
* H ARG 103 + HG3 GLN 101 OK 100 100 100 100 5.3-5.9 244/4089=82, 230/4104=81...(8)
H ILE 100 - HG3 GLN 101 far 0 100 0 - 6.9-7.1
Violated in 20 structures by 0.27 A.
Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 4.18 A increased from 3.94 A):
1 out of 2 assignments used, quality = 1.00:
* HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 3.5-4.1 3.5=100
H ALA 95 - HG3 GLN 101 far 0 97 0 - 6.7-7.0
Violated in 0 structures by 0.00 A.
Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A):
1 out of 2 assignments used, quality = 1.00:
H ALA 102 + HG3 GLN 101 OK 100 100 100 100 3.9-4.1 1214/3.0=85, 3.6/4089=72...(11)
H GLY 106 - HG3 GLN 101 far 0 96 0 - 7.2-8.0
Violated in 0 structures by 0.00 A.
Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.84 A increased from 4.07 A):
1 out of 1 assignment used, quality = 1.00:
* H GLN 101 + HG3 GLN 101 OK 100 100 100 100 4.4-4.7 1134/3.0=94, 1135/3.0=92...(16)
Violated in 0 structures by 0.00 A.
Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.70 A):
3 out of 4 assignments used, quality = 1.00:
* HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 2.6-2.7 3.5=100
HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 3.2-3.3 2.9=100
HE22 GLN 105 + HG2 GLN 101 OK 57 97 70 85 1.9-4.9 1229/1.8=44, 1228=36...(7)
HE22 GLN 101 - QG GLN 105 far 0 68 0 - 6.0-7.0
Violated in 0 structures by 0.00 A.
Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.79 A increased from 3.57 A):
1 out of 4 assignments used, quality = 1.00:
* HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.7-3.7 3.5=100
H ALA 95 - HG2 GLN 101 far 0 97 0 - 5.5-5.9
HE21 GLN 101 - QG GLN 105 far 0 70 0 - 5.8-7.6
H ALA 95 - QG GLN 105 far 0 65 0 - 8.2-9.4
Violated in 0 structures by 0.00 A.
Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.64 A increased from 4.37 A):
3 out of 4 assignments used, quality = 1.00:
H ALA 102 + HG2 GLN 101 OK 100 100 100 100 4.3-4.6 1214/3.0=85, 4104/1.8=78...(10)
H GLY 106 + QG GLN 105 OK 63 63 100 100 3.9-4.7 4.6=100
H ALA 102 + QG GLN 105 OK 58 70 83 99 4.0-5.3 2.9/4095=80, 3.0/4097=64...(9)
H GLY 106 - HG2 GLN 101 far 0 96 0 - 7.6-8.0
Violated in 0 structures by 0.00 A.
Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.29 A increased from 3.81 A):
1 out of 4 assignments used, quality = 1.00:
* H GLN 101 + HG2 GLN 101 OK 100 100 100 100 4.0-4.2 1134/3.0=84, 1135/3.0=82...(17)
H GLN 101 - QG GLN 105 far 0 70 0 - 5.6-7.1
H ALA 116 - QG GLN 105 far 0 70 0 - 9.6-11.6
H ALA 116 - HG2 GLN 101 far 0 100 0 - 10.0-10.7
Violated in 0 structures by 0.00 A.
Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD PHE 47 + QD PHE 47 OK 100 100 - 100
Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QE PHE 47 + QE PHE 47 OK 100 100 - 100
Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QE PHE 50 + QE PHE 50 OK 100 100 - 100
Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD PHE 50 + QD PHE 50 OK 100 100 - 100
Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD TYR 52 + QD TYR 52 OK 100 100 - 100
Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QD PHE 92 + QD PHE 92 OK 100 100 - 100
Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QE PHE 92 + QE PHE 92 OK 100 100 - 100
Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HZ PHE 47 + HZ PHE 47 OK 100 100 - 100
Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HZ PHE 92 + HZ PHE 92 OK 100 100 - 100
Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100
Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100
Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100
Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100
Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* QE TYR 52 + QE TYR 52 OK 100 100 - 100
Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100
Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100
Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal):
1 out of 1 assignment used, quality = 1.00:
* HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100
Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A):
1 out of 1 assignment used, quality = 0.93:
* QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100
Violated in 0 structures by 0.00 A.
Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A):
1 out of 7 assignments used, quality = 0.99:
HD2 PRO 97 + QD TYR 352 OK 99 100 100 99 2.2-2.7 1.8/241=55, 3423/2.2=29...(18)
HA GLU 54 - QD TYR 52 far 0 97 0 - 4.6-4.8
HD3 PRO 58 - QD TYR 52 far 0 100 0 - 6.3-6.5
QA GLY 128 - QD TYR 352 far 0 87 0 - 7.0-19.6
HD3 PRO 98 - QD TYR 352 far 0 92 0 - 7.3-7.6
HA GLU 113 - QD TYR 352 far 0 78 0 - 9.5-10.0
HA VAL 104 - QD TYR 352 far 0 76 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A):
1 out of 2 assignments used, quality = 0.93:
* HA TYR 52 + QD TYR 52 OK 93 100 100 93 1.8-2.1 3.7=47, 2073/61=34...(9)
HD2 PRO 58 - QD TYR 52 far 0 98 0 - 5.1-5.4
Violated in 0 structures by 0.00 A.
Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A):
1 out of 1 assignment used, quality = 0.95:
* HA PRO 58 + QD TYR 52 OK 95 96 100 99 3.0-3.4 46/2.2=80, 1605/244=65...(9)
Violated in 0 structures by 0.00 A.
Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A):
0 out of 4 assignments used, quality = 0.00:
HB THR 56 - QD TYR 52 far 0 73 0 - 8.0-8.1
HA THR 56 - QD TYR 52 far 0 95 0 - 8.3-8.4
HA ALA 55 - QD TYR 52 far 0 95 0 - 8.3-8.4
HA ALA 117 - QD TYR 352 far 0 71 0 - 9.9-10.3
Violated in 20 structures by 3.11 A.
Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A):
1 out of 2 assignments used, quality = 0.99:
* HA PRO 58 + QE TYR 52 OK 99 99 100 99 1.7-1.8 2.3/232=61, 42/2.2=51...(13)
HA GLU 125 - QE TYR 352 far 0 65 0 - 9.4-12.9
Violated in 0 structures by 0.00 A.
Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A):
0 out of 4 assignments used, quality = 0.00:
HA THR 56 - QE TYR 52 far 0 95 0 - 7.1-7.4
HB THR 56 - QE TYR 52 far 0 73 0 - 7.4-7.7
HA ALA 55 - QE TYR 52 far 0 95 0 - 7.5-7.9
HA ALA 117 - QE TYR 352 far 0 71 0 - 8.0-8.5
Violated in 20 structures by 2.36 A.
Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A):
1 out of 2 assignments used, quality = 0.90:
* HD2 PRO 58 + QE TYR 52 OK 90 92 100 98 2.9-3.3 3.0/232=56, 3.6/46=47...(10)
HA TYR 52 - QE TYR 52 far 0 100 0 - 4.2-4.4
Violated in 0 structures by 0.00 A.
Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.45 A increased from 3.07 A):
2 out of 7 assignments used, quality = 1.00:
HD2 PRO 97 + QE TYR 352 OK 99 99 100 100 3.3-3.4 40/2.2=70, 1.8/228=51...(15)
* HA GLU 54 + QE TYR 52 OK 97 99 100 97 3.5-3.9 2183=65, 101/2190=43...(11)
HD3 PRO 58 - QE TYR 52 far 12 97 13 - 4.0-4.3
QA GLY 128 - QE TYR 352 far 0 95 0 - 8.3-17.8
HA GLU 113 - QE TYR 352 far 0 65 0 - 8.6-9.0
HA VAL 104 - QE TYR 352 far 0 63 0 - 8.7-9.5
HD3 PRO 98 - QE TYR 352 far 0 97 0 - 8.7-9.1
Violated in 0 structures by 0.00 A.
Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A):
1 out of 1 assignment used, quality = 0.53:
* HA TRP 72 + HD1 TRP 72 OK 53 85 100 63 2.9-3.1 4.6=30, 1632/1651=27...(5)
Violated in 0 structures by 0.00 A.
Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A):
1 out of 1 assignment used, quality = 0.94:
HA PRO 40 + HD1 TRP 72 OK 94 99 100 95 2.4-3.6 2.2/220=75, 1631/1651=37...(6)
Violated in 1 structures by 0.00 A.
Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.84 A increased from 4.56 A):
1 out of 2 assignments used, quality = 0.76:
HA GLU 41 + HD1 TRP 72 OK 76 99 100 77 3.7-4.7 160/54=63, 650/648=36
HA LEU 87 - HD1 TRP 72 far 0 76 0 - 7.7-8.0
Violated in 0 structures by 0.00 A.
Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A):
0 out of 4 assignments used, quality = 0.00:
HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 6.9-7.5
HA ALA 43 - HD1 TRP 72 far 0 100 0 - 7.0-7.4
HA ALA 42 - HD1 TRP 72 far 0 90 0 - 7.7-8.2
HA LEU 68 - HD1 TRP 72 far 0 73 0 - 8.3-9.5
Violated in 20 structures by 1.37 A.
Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.39 A increased from 4.13 A):
1 out of 1 assignment used, quality = 0.86:
H ARG 44 + HD1 TRP 72 OK 86 87 100 99 4.0-4.3 647=70, 716/1651=55...(8)
Violated in 0 structures by 0.00 A.
Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A):
1 out of 1 assignment used, quality = 1.00:
* QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100
Violated in 0 structures by 0.00 A.
Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A):
0 out of 2 assignments used, quality = 0.00:
H ILE 100 - QE TYR 352 far 0 81 0 - 5.8-6.3
H ARG 103 - QE TYR 352 far 0 90 0 - 8.3-9.0
Violated in 20 structures by 1.90 A.
Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A):
0 out of 4 assignments used, quality = 0.00:
H ALA 63 - QE TYR 52 far 0 87 0 - 7.7-8.1
H ALA 117 - QE TYR 352 far 0 93 0 - 7.8-8.3
H HIS 51 - QE TYR 52 far 0 81 0 - 8.6-8.9
H GLY 94 - QE TYR 352 far 0 60 0 - 9.0-9.2
Violated in 20 structures by 2.46 A.
Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A):
0 out of 3 assignments used, quality = 0.00:
H LEU 122 - QE TYR 352 far 0 100 0 - 6.5-7.3
HE21 GLN 101 - QE TYR 352 far 0 63 0 - 7.1-8.1
HE21 GLN 64 - QE TYR 52 far 0 100 0 - 7.6-9.0
Violated in 20 structures by 1.76 A.
Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A):
2 out of 2 assignments used, quality = 0.96:
* H GLU 53 + QE TYR 52 OK 94 99 100 95 3.5-4.0 61/2.2=75, 2073/2068=45...(6)
H GLU 54 + QE TYR 52 OK 37 87 45 94 4.3-4.9 2.9/2183=61, 4.6/2190=42...(8)
Violated in 0 structures by 0.00 A.
Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.67 A increased from 3.46 A):
1 out of 1 assignment used, quality = 0.89:
* QE PHE 50 + QD TYR 52 OK 89 93 100 96 3.3-3.6 266/244=61, 2071/41=48...(6)
Violated in 0 structures by 0.00 A.
Peak 61 from c13ar.peaks (8.45, 6.82, 132.56 ppm; 3.54 A):
1 out of 2 assignments used, quality = 0.96:
* H GLU 53 + QD TYR 52 OK 96 100 100 97 2.1-2.4 2073/41=60, 150=51...(8)
H GLU 54 - QD TYR 52 far 0 99 0 - 4.3-4.5
Violated in 0 structures by 0.00 A.
Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 4.40 A increased from 3.71 A):
1 out of 1 assignment used, quality = 0.89:
* H TYR 52 + QD TYR 52 OK 89 89 100 100 4.1-4.2 4.5=92, 2.9/41=89...(6)
Violated in 0 structures by 0.00 A.
Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A):
0 out of 3 assignments used, quality = 0.00:
H THR 56 - QD TYR 52 far 0 99 0 - 6.1-6.3
H HIS 51 - QD TYR 52 far 0 100 0 - 6.4-6.8
H ALA 63 - QD TYR 52 far 0 100 0 - 7.9-8.4
Violated in 20 structures by 1.28 A.
Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A):
0 out of 1 assignment used, quality = 0.00:
HA GLU 53 - HE1 HIS 51 far 0 78 0 - 9.9-10.6
Violated in 20 structures by 5.95 A.
Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A):
0 out of 1 assignment used, quality = 0.00:
H ARG 48 - HD2 HIS 51 far 0 100 0 - 8.5-10.9
Violated in 20 structures by 6.20 A.
Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A):
0 out of 0 assignments used, quality = 0.00:
Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A):
0 out of 1 assignment used, quality = 0.00:
HA GLU 53 - HD2 HIS 51 far 0 100 0 - 6.3-7.4
Violated in 20 structures by 2.73 A.
Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A):
1 out of 3 assignments used, quality = 0.85:
HA PHE 50 + HD2 HIS 51 OK 85 96 100 89 3.4-4.2 796/320=56, 2028=36...(4)
HA TYR 52 - HD2 HIS 51 far 0 63 0 - 6.1-6.7
HA GLN 64 - HD2 HIS 51 far 0 98 0 - 10.0-11.2
Violated in 0 structures by 0.00 A.
Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A):
1 out of 3 assignments used, quality = 0.99:
* QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100
QE PHE 92 - QE PHE 350 far 0 89 0 - 5.1-5.4
HD2 HIS 51 - QE PHE 50 far 0 100 0 - 5.3-5.7
Violated in 0 structures by 0.00 A.
Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A):
1 out of 2 assignments used, quality = 0.98:
* HA ALA 61 + QE PHE 50 OK 98 100 100 98 3.0-3.2 2.1/266=75, 2258=68...(6)
HB THR 56 - QE PHE 50 far 0 65 0 - 7.6-8.5
Violated in 0 structures by 0.00 A.
Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A):
1 out of 4 assignments used, quality = 0.76:
* HA TYR 52 + QE PHE 50 OK 76 78 100 97 2.6-3.0 2071=55, 2.5/262=44...(8)
HA GLN 64 - QE PHE 50 far 7 100 8 - 4.2-5.3
HA PHE 50 - QE PHE 50 far 0 87 0 - 4.6-4.7
HA ALA 63 - QE PHE 50 far 0 78 0 - 6.8-7.7
Violated in 0 structures by 0.00 A.
Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A):
1 out of 1 assignment used, quality = 0.98:
* QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100
Violated in 0 structures by 0.00 A.
Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A):
1 out of 3 assignments used, quality = 0.92:
H HIS 51 + QD PHE 50 OK 92 95 100 97 2.9-3.5 796/81=65, 4.7=51...(7)
H ALA 63 - QD PHE 50 far 0 90 0 - 7.3-7.6
H THR 56 - QD PHE 50 far 0 100 0 - 9.3-9.8
Violated in 0 structures by 0.00 A.
Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A):
1 out of 3 assignments used, quality = 0.71:
H HIS 51 + QE PHE 50 OK 71 81 100 89 4.0-4.4 781/4.5=38, 2406/272=36...(5)
H ALA 63 - QE PHE 50 far 0 87 0 - 5.7-6.2
H GLY 94 - QE PHE 350 far 0 60 0 - 7.7-8.4
Violated in 2 structures by 0.01 A.
Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A):
0 out of 4 assignments used, quality = 0.00:
H LEU 68 - QE PHE 50 far 0 99 0 - 5.1-7.2
H GLN 59 - QE PHE 50 far 0 90 0 - 7.9-8.1
H LEU 89 - QE PHE 350 far 0 100 0 - 9.8-10.5
H ALA 116 - QE PHE 350 far 0 100 0 - 9.8-10.2
Violated in 20 structures by 1.78 A.
Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 5.50 A increased from 4.64 A):
1 out of 1 assignment used, quality = 0.71:
* H LEU 62 + QE PHE 50 OK 71 71 100 100 4.9-5.2 3.7/266=92, 3.6/71=90...(4)
Violated in 0 structures by 0.00 A.
Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A):
0 out of 2 assignments used, quality = 0.00:
H ARG 48 - QD PHE 50 far 0 76 0 - 6.5-7.1
H ALA 55 - QD PHE 50 far 0 99 0 - 9.7-10.2
Violated in 20 structures by 2.26 A.
Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A):
0 out of 4 assignments used, quality = 0.00:
H GLN 64 - QD PHE 50 far 0 87 0 - 5.6-6.2
H LEU 93 - QD PHE 350 far 0 95 0 - 6.5-7.1
H LEU 62 - QD PHE 50 far 0 65 0 - 6.6-6.8
HE1 HIS 51 - QD PHE 50 far 0 97 0 - 6.7-7.4
Violated in 20 structures by 0.54 A.
Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A):
1 out of 2 assignments used, quality = 0.92:
* HA PHE 50 + QD PHE 50 OK 92 100 100 92 2.7-3.1 3.7=60, 796/75=38...(8)
HA GLN 64 - QD PHE 50 far 0 83 0 - 5.7-6.0
Violated in 0 structures by 0.00 A.
Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A):
0 out of 0 assignments used, quality = 0.00:
Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A):
0 out of 5 assignments used, quality = 0.00:
HA GLN 91 - QD PHE 350 far 0 96 0 - 5.6-6.4
HA ARG 46 - QD PHE 50 far 0 76 0 - 5.8-6.8
HA LEU 89 - QD PHE 350 far 0 78 0 - 8.2-9.1
HA PRO 112 - QD PHE 350 far 0 78 0 - 8.8-9.3
HA GLN 59 - QD PHE 50 far 0 100 0 - 9.5-9.7
Violated in 20 structures by 1.46 A.
Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.73 A increased from 4.45 A):
1 out of 5 assignments used, quality = 0.89:
HA PHE 92 + QE PHE 350 OK 89 96 100 93 3.6-4.5 3240/2.2=78...(3)
HA GLN 91 - QE PHE 350 far 0 97 0 - 7.4-8.2
HA ARG 46 - QE PHE 50 far 0 100 0 - 7.8-8.9
HA GLN 59 - QE PHE 50 far 0 71 0 - 7.9-8.1
HA PRO 112 - QE PHE 350 far 0 100 0 - 8.3-9.1
Violated in 0 structures by 0.00 A.
Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A):
1 out of 2 assignments used, quality = 0.99:
H GLN 91 + HZ PHE 347 OK 99 100 100 100 3.3-3.7 1150=87, 3.0/87=55...(9)
H GLN 91 - HZ PHE 47 far 0 100 0 - 9.9-11.1
Violated in 0 structures by 0.00 A.
Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 5.26 A increased from 4.68 A):
1 out of 1 assignment used, quality = 0.95:
* H CYS 69 + HZ PHE 47 OK 95 96 100 99 5.0-5.2 91/2.2=72, 200/3.8=71...(5)
Violated in 1 structures by 0.00 A.
Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.98 A increased from 4.42 A):
1 out of 3 assignments used, quality = 0.95:
HA GLN 91 + HZ PHE 347 OK 95 100 100 95 4.5-4.9 3.0/85=76, ~98=49...(5)
HA PHE 92 - HZ PHE 347 far 0 73 0 - 6.2-7.1
HA PRO 112 - HZ PHE 347 far 0 97 0 - 7.8-8.2
Violated in 0 structures by 0.00 A.
Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A):
1 out of 3 assignments used, quality = 0.95:
HA VAL 88 + HZ PHE 347 OK 95 96 100 99 1.5-1.7 3153=56, 95/2.2=51...(11)
HA LEU 93 - HZ PHE 347 far 0 73 0 - 9.2-9.9
HA2 GLY 94 - HZ PHE 347 far 0 60 0 - 9.9-10.6
Violated in 0 structures by 0.00 A.
Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A):
1 out of 7 assignments used, quality = 0.96:
* QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100
HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 5.5-6.9
HH2 TRP 72 - HZ PHE 347 far 0 89 0 - 6.9-7.7
H GLU 67 - HZ PHE 47 far 0 99 0 - 7.5-8.0
HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 7.6-8.5
HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 7.8-9.1
QE PHE 47 - HZ PHE 347 far 0 96 0 - 8.8-10.5
Violated in 0 structures by 0.00 A.
Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A):
1 out of 1 assignment used, quality = 0.99:
* H CYS 69 + QE PHE 47 OK 99 100 100 100 3.2-3.9 96/2.2=75, 986/311=59...(11)
Violated in 0 structures by 0.00 A.
Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A):
0 out of 1 assignment used, quality = 0.00:
HA ALA 61 - QE PHE 47 far 0 99 0 - 8.1-8.7
Violated in 20 structures by 3.83 A.
Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A):
2 out of 5 assignments used, quality = 0.82:
* HA LEU 65 + QE PHE 47 OK 63 63 100 100 2.7-4.3 102/2.2=74, 3.0/315=66...(8)
HA GLN 91 + QE PHE 347 OK 52 73 73 98 4.2-4.9 3.0/98=56, 2.5/314=51...(9)
HA LEU 89 - QE PHE 347 far 0 97 0 - 6.1-6.6
HA GLN 91 - QE PHE 47 far 0 73 0 - 9.5-10.3
HA LEU 89 - QE PHE 47 far 0 97 0 - 9.9-11.1
Violated in 0 structures by 0.00 A.
Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A):
1 out of 4 assignments used, quality = 0.96:
HA VAL 88 + QE PHE 347 OK 96 96 100 100 2.3-2.9 88/2.2=82, 3154=76...(18)
HA VAL 88 - QE PHE 47 far 0 96 0 - 9.1-10.3
HA LEU 93 - QE PHE 347 far 0 73 0 - 9.1-9.4
HA2 GLY 94 - QE PHE 347 far 0 60 0 - 9.2-9.9
Violated in 0 structures by 0.00 A.
Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A):
1 out of 2 assignments used, quality = 0.97:
* H CYS 69 + QD PHE 47 OK 97 97 100 100 2.2-2.9 200=76, 91/2.2=65...(14)
H LEU 65 - QD PHE 47 far 0 60 0 - 4.8-6.1
Violated in 0 structures by 0.00 A.
Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 5.26 A increased from 4.68 A):
1 out of 3 assignments used, quality = 0.99:
* H ARG 70 + QD PHE 47 OK 99 100 100 99 4.8-5.2 194/96=79, 992/3165=56...(5)
H LEU 73 - QD PHE 47 far 0 60 0 - 6.4-7.0
H GLU 41 - QD PHE 47 far 0 100 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A):
1 out of 3 assignments used, quality = 0.62:
H GLN 91 + QE PHE 347 OK 62 63 100 99 4.0-4.5 1150/2.2=51, 3.4/314=49...(13)
H ARG 70 - QE PHE 47 far 0 90 0 - 5.3-5.7
H GLN 91 - QE PHE 47 far 0 63 0 - 8.2-9.3
Violated in 0 structures by 0.00 A.
Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A):
1 out of 8 assignments used, quality = 1.00:
* QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100
HH2 TRP 72 - QD PHE 47 far 0 60 0 - 4.1-5.6
H GLU 67 - QD PHE 47 far 0 85 0 - 5.1-5.5
HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 5.6-7.0
H TRP 72 - QD PHE 47 far 0 76 0 - 6.0-6.2
HH2 TRP 72 - QD PHE 347 far 0 60 0 - 9.0-9.7
QE PHE 47 - QD PHE 347 far 0 100 0 - 9.3-10.8
HZ2 TRP 72 - QD PHE 347 far 0 100 0 - 10.0-10.7
Violated in 0 structures by 0.00 A.
Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A):
1 out of 2 assignments used, quality = 1.00:
* QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100
QD PHE 47 - QE PHE 347 far 0 100 0 - 9.3-10.8
Violated in 0 structures by 0.00 A.
Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A):
1 out of 2 assignments used, quality = 0.97:
* HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.2-2.9 3.7=86, 3.0/131=42...(9)
HA GLU 41 - QD PHE 47 far 0 63 0 - 7.6-8.4
Violated in 0 structures by 0.00 A.
Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A):
1 out of 3 assignments used, quality = 0.75:
* HA LEU 65 + QD PHE 47 OK 75 76 100 99 2.0-3.5 3.0/302=57, 2386=55...(10)
HA GLN 91 - QD PHE 347 far 0 60 0 - 5.6-5.9
HA LEU 89 - QD PHE 347 far 0 100 0 - 8.3-8.7
Violated in 0 structures by 0.00 A.
Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 5.30 A increased from 4.24 A):
1 out of 6 assignments used, quality = 0.80:
HA ARG 66 + QD PHE 47 OK 80 81 100 99 4.5-5.2 8234/3165=70, 8158/96=64...(8)
HA LEU 45 - QD PHE 47 far 9 90 10 - 5.8-6.4
HA LEU 62 - QD PHE 47 far 0 100 0 - 6.6-7.2
HA LEU 84 - QD PHE 347 far 0 90 0 - 7.1-7.7
HA3 GLY 94 - QD PHE 347 far 0 98 0 - 8.9-9.6
HD3 PRO 112 - QD PHE 347 far 0 65 0 - 9.3-9.7
Violated in 0 structures by 0.00 A.
Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A):
0 out of 0 assignments used, quality = 0.00:
Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A):
1 out of 2 assignments used, quality = 1.00:
* QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100
HD2 HIS 51 - QD PHE 392 far 0 89 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A):
2 out of 3 assignments used, quality = 1.00:
H LEU 93 + QD PHE 92 OK 100 100 100 100 2.7-3.4 440=100, 444/2.7=76...(18)
H LEU 62 + QD PHE 392 OK 98 98 100 100 4.0-4.5 882/8145=74, 186=74...(10)
H GLN 64 - QD PHE 392 far 0 100 0 - 7.0-7.6
Violated in 0 structures by 0.00 A.
Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A):
2 out of 8 assignments used, quality = 0.95:
HA LEU 62 + QD PHE 392 OK 87 100 88 99 4.2-4.6 779/8215=65, 1852=58...(12)
HA LEU 93 + QD PHE 92 OK 65 65 100 99 3.1-3.9 112/2.2=61, 3.0/440=59...(17)
HD3 PRO 112 - QD PHE 92 far 0 65 0 - 5.2-5.9
HA GLU 113 - QD PHE 92 far 0 85 0 - 5.5-6.2
HA3 GLY 94 - QD PHE 92 far 0 98 0 - 7.0-7.4
HA2 GLY 94 - QD PHE 92 far 0 78 0 - 7.1-7.5
HA ARG 66 - QD PHE 392 far 0 81 0 - 7.9-8.8
HA VAL 104 - QD PHE 92 far 0 87 0 - 8.1-8.9
Violated in 0 structures by 0.00 A.
Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A):
2 out of 7 assignments used, quality = 1.00:
HA PRO 112 + QD PHE 92 OK 95 100 100 95 2.0-2.8 111/2.2=44, 3746/8215=34...(14)
* HA PHE 92 + QD PHE 92 OK 94 96 100 98 2.7-3.1 3.7=76, 2394/8289=45...(10)
HA GLN 59 - QD PHE 392 far 0 71 0 - 5.9-6.2
HA GLN 91 - QD PHE 92 far 0 97 0 - 6.5-6.6
HB3 SER 111 - QD PHE 92 far 0 95 0 - 7.4-8.1
HA GLN 105 - QD PHE 92 far 0 99 0 - 8.9-9.6
HA ILE 100 - QD PHE 92 far 0 57 0 - 9.7-10.2
Violated in 0 structures by 0.00 A.
Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A):
1 out of 1 assignment used, quality = 0.87:
HA PRO 58 + QE PHE 392 OK 87 87 100 100 1.9-2.2 2.3/159=81, 2.3/156=77...(17)
Violated in 0 structures by 0.00 A.
Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 4.09 A increased from 3.44 A):
1 out of 7 assignments used, quality = 0.90:
HA PRO 112 + QE PHE 92 OK 90 97 100 93 3.5-4.1 3746/8216=40, 108/2.2=39...(10)
HA PHE 92 - QE PHE 92 far 0 73 0 - 4.8-5.0
HA GLN 59 - QE PHE 392 far 0 95 0 - 5.4-5.7
HB3 SER 111 - QE PHE 92 far 0 71 0 - 7.6-8.4
HA GLN 105 - QE PHE 92 far 0 100 0 - 8.3-9.0
HA GLN 91 - QE PHE 92 far 0 100 0 - 8.5-8.6
QA GLY 121 - QE PHE 92 far 0 99 0 - 8.8-8.9
Violated in 1 structures by 0.00 A.
Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.34 A increased from 4.08 A):
1 out of 8 assignments used, quality = 0.64:
HA LEU 93 + QE PHE 92 OK 64 65 100 98 3.6-4.3 4.0/164=58, 3332/165=47...(10)
HA GLU 113 - QE PHE 92 far 2 85 3 - 4.9-6.0
HA LEU 62 - QE PHE 392 far 0 100 0 - 5.8-6.0
HA VAL 104 - QE PHE 92 far 0 87 0 - 6.4-7.3
HD3 PRO 112 - QE PHE 92 far 0 65 0 - 6.8-7.4
HA2 GLY 94 - QE PHE 92 far 0 78 0 - 7.9-8.3
HA3 GLY 94 - QE PHE 92 far 0 98 0 - 8.3-8.6
HA ARG 66 - QE PHE 392 far 0 81 0 - 9.8-10.6
Violated in 0 structures by 0.00 A.
Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A):
1 out of 1 assignment used, quality = 1.00:
* QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100
Violated in 0 structures by 0.00 A.
Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A):
2 out of 5 assignments used, quality = 1.00:
HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100
* QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100
HE22 GLN 59 - QE PHE 392 far 0 93 0 - 5.8-6.3
HE22 GLN 64 - QE PHE 392 far 0 60 0 - 8.3-11.1
HE22 GLN 107 - QE PHE 92 far 0 100 0 - 8.4-9.5
Violated in 0 structures by 0.00 A.
Peak 116 from c13ar.peaks (4.61, 6.89, 128.40 ppm; 4.37 A):
1 out of 1 assignment used, quality = 1.00:
HA PRO 58 + HZ PHE 392 OK 100 100 100 100 3.8-4.2 2.3/170=86, 2.3/168=86...(11)
Violated in 0 structures by 0.00 A.
Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A):
1 out of 4 assignments used, quality = 0.96:
* HA ALA 116 + HZ PHE 92 OK 96 97 100 98 1.7-2.2 2.1/176=58, 3892=36...(14)
HA ALA 115 - HZ PHE 92 far 0 100 0 - 4.8-5.1
HA GLN 59 - HZ PHE 392 far 0 81 0 - 6.1-6.6
HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.3-7.5
Violated in 0 structures by 0.00 A.
Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 4.37 A increased from 3.68 A):
1 out of 3 assignments used, quality = 0.89:
* HZ3 TRP 72 + HZ2 TRP 72 OK 89 89 100 100 4.3-4.3 4.3=100
HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0
HZ3 TRP 72 - HZ2 TRP 372 far 0 89 0 - 9.1-9.6
Violated in 0 structures by 0.00 A.
Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A):
1 out of 2 assignments used, quality = 0.85:
HA LEU 87 + HH2 TRP 72 OK 85 96 100 88 1.9-2.3 121/2.5=53, 847/3090=41...(6)
HA LEU 87 - HH2 TRP 372 far 0 96 0 - 6.3-6.9
Violated in 0 structures by 0.00 A.
Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A):
1 out of 2 assignments used, quality = 0.94:
HA LEU 87 + HZ2 TRP 72 OK 94 100 100 94 2.7-3.1 120/2.5=75, 250/2.8=42...(5)
HA LEU 87 - HZ2 TRP 372 far 0 100 0 - 8.5-9.1
Violated in 0 structures by 0.00 A.
Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 4.01 A increased from 3.77 A):
1 out of 1 assignment used, quality = 0.96:
* HB2 TRP 72 + HE3 TRP 72 OK 96 97 100 99 3.7-3.8 4.2=87, 1.8/124=79...(7)
Violated in 0 structures by 0.00 A.
Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A):
1 out of 1 assignment used, quality = 0.93:
HA CYS 69 + HE3 TRP 72 OK 93 98 100 95 1.6-2.1 213/2.5=58, 2553/124=38...(7)
Violated in 0 structures by 0.00 A.
Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A):
1 out of 2 assignments used, quality = 0.98:
HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 99 2.4-2.4 4.2=77, 1.8/122=71...(9)
HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 8.1-10.9
Violated in 0 structures by 0.00 A.
Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A):
1 out of 6 assignments used, quality = 0.94:
* QB ALA 43 + HE3 TRP 72 OK 94 98 100 96 4.1-4.6 2633/124=58, 1632/5.2=49...(6)
QG ARG 48 - HE3 TRP 72 poor 14 100 58 25 4.5-7.3 1988/4.3=15, 1988/5.0=6
HG LEU 45 - HE3 TRP 72 far 0 100 0 - 8.5-10.3
QG ARG 66 - HE3 TRP 72 far 0 65 0 - 8.5-9.5
QG ARG 46 - HE3 TRP 72 far 0 60 0 - 8.9-9.4
Violated in 3 structures by 0.01 A.
Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A):
1 out of 1 assignment used, quality = 1.00:
* HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100
Violated in 0 structures by 0.00 A.
Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A):
1 out of 1 assignment used, quality = 1.00:
* HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100
Violated in 0 structures by 0.00 A.
Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A):
1 out of 1 assignment used, quality = 0.78:
* H PHE 92 + QD PHE 92 OK 78 78 100 100 3.8-4.1 4.6=92, 429/2.7=68...(15)
Violated in 0 structures by 0.00 A.
Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 5.34 A increased from 4.49 A):
2 out of 4 assignments used, quality = 1.00:
H ALA 117 + QE PHE 92 OK 100 100 100 100 4.8-5.3 1294/162=86, 1295/180=77...(8)
H ALA 61 + QE PHE 392 OK 57 57 100 100 4.8-5.1 3.1/158=94, ~8145=67...(9)
H GLY 94 - QE PHE 92 far 0 90 0 - 6.5-7.0
H GLU 90 - QE PHE 92 far 0 96 0 - 7.9-8.2
Violated in 0 structures by 0.00 A.
Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 5.14 A increased from 4.57 A):
1 out of 1 assignment used, quality = 0.68:
* H VAL 119 + QE PHE 92 OK 68 68 100 100 4.6-5.0 4.1/163=78, 582=67...(10)
Violated in 0 structures by 0.00 A.
Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 5.25 A increased from 4.42 A):
2 out of 4 assignments used, quality = 1.00:
H LEU 62 + QE PHE 392 OK 99 99 100 100 4.7-5.1 187=97, 186/2.2=88...(12)
H LEU 93 + QE PHE 92 OK 78 78 100 100 4.7-5.2 3.0/112=84, 440/2.2=76...(11)
H GLN 64 - QE PHE 392 far 0 89 0 - 8.3-8.7
H ALA 102 - QE PHE 92 far 0 57 0 - 9.4-10.1
Violated in 0 structures by 0.00 A.
Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A):
2 out of 4 assignments used, quality = 1.00:
H GLN 59 + QE PHE 392 OK 99 99 100 100 4.7-5.0 3.6/110=62, 4.3/159=58...(11)
* H ALA 116 + QE PHE 92 OK 97 97 100 100 2.7-3.7 964=82, 1691/180=82...(18)
H LEU 89 - QE PHE 92 far 0 96 0 - 7.7-7.9
H GLN 101 - QE PHE 92 far 0 100 0 - 7.7-8.2
Violated in 0 structures by 0.00 A.
Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.87 A increased from 4.58 A):
1 out of 2 assignments used, quality = 0.78:
* HE ARG 48 + HH2 TRP 72 OK 78 100 100 78 3.0-4.9 1345=58, 2.5/1982=30...(4)
HE ARG 48 - HH2 TRP 372 far 0 100 0 - 7.9-9.0
Violated in 1 structures by 0.00 A.
Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A):
1 out of 1 assignment used, quality = 1.00:
* HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100
Violated in 0 structures by 0.00 A.
Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 5.17 A increased from 4.59 A):
1 out of 2 assignments used, quality = 0.85:
* H ARG 70 + HE3 TRP 72 OK 85 100 100 85 4.8-5.1 3.6/123=80, 990/209=22
H GLU 41 - HE3 TRP 72 far 0 100 0 - 8.5-8.8
Violated in 0 structures by 0.00 A.
Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A):
0 out of 2 assignments used, quality = 0.00:
H CYS 49 - HE3 TRP 72 far 0 90 0 - 7.8-8.5
H LEU 84 - HE3 TRP 372 far 0 100 0 - 8.7-9.4
Violated in 20 structures by 2.89 A.
Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A):
1 out of 1 assignment used, quality = 0.76:
HA LEU 86 + HZ2 TRP 72 OK 76 76 100 100 3.1-3.5 3.0/191=81, 4.0/194=61...(13)
Violated in 0 structures by 0.00 A.
Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A):
0 out of 2 assignments used, quality = 0.00:
HA GLU 90 - HZ2 TRP 72 far 0 71 0 - 6.9-7.3
HA GLU 85 - HZ2 TRP 72 far 0 97 0 - 7.1-7.5
Violated in 20 structures by 1.43 A.
Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A):
1 out of 2 assignments used, quality = 0.83:
HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.4 2.7=100
HD2 ARG 66 - QD PHE 392 far 0 99 0 - 8.2-10.8
Violated in 0 structures by 0.00 A.
Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A):
0 out of 3 assignments used, quality = 0.00:
HB VAL 88 - QD PHE 92 far 0 100 0 - 6.3-6.9
HG3 GLU 60 - QD PHE 392 far 0 63 0 - 7.7-8.5
QB GLN 107 - QD PHE 92 far 0 65 0 - 8.4-9.1
Violated in 20 structures by 1.73 A.
Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A):
0 out of 0 assignments used, quality = 0.00:
Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A):
3 out of 8 assignments used, quality = 0.99:
HB3 PRO 112 + QD PHE 92 OK 92 100 98 94 3.4-4.1 8266/8215=39, 2.3/108=34...(13)
QB ALA 61 + QD PHE 392 OK 89 89 100 100 2.3-2.7 8145=88, 158/2.2=66...(16)
HB2 LEU 93 + QD PHE 92 OK 37 83 48 93 3.4-4.7 4.0/440=36, 3.2/3296=31...(10)
HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.7-6.1
HG LEU 118 - QD PHE 92 far 0 73 0 - 6.7-7.0
HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.6-8.2
HG LEU 122 - QD PHE 92 far 0 73 0 - 9.6-11.6
HB3 ARG 103 - QD PHE 92 far 0 99 0 - 10.0-10.7
Violated in 0 structures by 0.00 A.
Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A):
2 out of 3 assignments used, quality = 0.98:
* QB ALA 115 + QD PHE 92 OK 97 99 100 99 2.4-2.8 1687=74, 180/2.2=65...(14)
HG LEU 62 + QD PHE 392 OK 21 83 25 99 3.7-4.7 2.1/8215=60, ~8216=30...(17)
QB ALA 55 - QD PHE 392 far 0 83 0 - 9.7-10.0
Violated in 0 structures by 0.00 A.
Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A):
1 out of 1 assignment used, quality = 1.00:
QD2 LEU 62 + QD PHE 392 OK 100 100 100 100 2.2-2.6 8215=97, 8216/2.2=65...(24)
Violated in 0 structures by 0.00 A.
Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 4.14 A increased from 3.90 A):
1 out of 1 assignment used, quality = 1.00:
QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 3.6-4.1 165/2.2=77, 2.1/153=63...(18)
Violated in 0 structures by 0.00 A.
Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A):
2 out of 2 assignments used, quality = 0.89:
QD1 LEU 65 + QD PHE 392 OK 82 83 100 99 2.7-3.3 8289=67, 2261/8215=37...(16)
QD2 LEU 93 + QD PHE 92 OK 38 73 58 89 2.0-4.1 164/2.2=47, 3318/148=29...(10)
Violated in 0 structures by 0.00 A.
Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 4.42 A increased from 3.72 A):
2 out of 8 assignments used, quality = 1.00:
* QG1 VAL 88 + QD PHE 92 OK 100 100 100 100 3.9-4.4 8196/8215=78...(14)
QD1 LEU 93 + QD PHE 92 OK 62 63 100 99 4.1-4.6 ~164=56, 766/440=51...(10)
QD1 LEU 118 - QD PHE 92 far 0 71 0 - 5.4-6.2
QG2 ILE 100 - QD PHE 92 far 0 99 0 - 5.9-6.2
QD2 LEU 118 - QD PHE 92 far 0 99 0 - 6.5-7.1
HB3 LEU 96 - QD PHE 92 far 0 95 0 - 6.5-6.9
QD1 ILE 100 - QD PHE 92 far 0 65 0 - 7.5-8.1
QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.4-9.2
Violated in 0 structures by 0.00 A.
Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.65 A increased from 4.13 A):
1 out of 2 assignments used, quality = 0.65:
QG1 VAL 119 + QD PHE 92 OK 65 65 100 99 4.4-4.7 3973/2.2=61, ~3977=52...(11)
QD1 LEU 68 - QD PHE 392 far 0 83 0 - 7.7-8.3
Violated in 3 structures by 0.00 A.
Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.49 A increased from 4.22 A):
2 out of 8 assignments used, quality = 1.00:
HB3 PRO 58 + QD PHE 392 OK 98 98 100 100 4.2-4.4 8254=96, 159/2.2=82...(15)
* HB2 PRO 112 + QD PHE 92 OK 93 93 100 99 3.8-4.5 2266/8215=64, ~111=51...(14)
HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.3-6.4
QB GLU 114 - QD PHE 92 far 0 57 0 - 6.0-6.8
QB GLN 59 - QD PHE 392 far 0 68 0 - 7.1-7.4
HB2 GLN 101 - QD PHE 92 far 0 65 0 - 8.2-8.7
HG3 PRO 97 - QD PHE 92 far 0 90 0 - 9.4-9.8
QB GLN 105 - QD PHE 92 far 0 97 0 - 9.5-10.1
Violated in 0 structures by 0.00 A.
Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A):
1 out of 1 assignment used, quality = 0.99:
QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 3.1-3.8 2.1/148=83, 167/2.2=81...(16)
Violated in 0 structures by 0.00 A.
Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.49 A increased from 3.78 A):
1 out of 2 assignments used, quality = 0.83:
* HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.4 4.5=100
HD2 ARG 66 - QE PHE 392 far 0 99 0 - 9.3-12.2
Violated in 0 structures by 0.00 A.
Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A):
0 out of 1 assignment used, quality = 0.00:
HD3 PRO 97 - QE PHE 92 far 0 65 0 - 6.8-7.1
Violated in 20 structures by 2.58 A.
Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A):
1 out of 5 assignments used, quality = 1.00:
HB2 PRO 58 + QE PHE 392 OK 100 100 100 100 2.5-2.8 168/2.2=83, 1.8/159=82...(20)
HG2 GLN 101 - QE PHE 92 far 0 92 0 - 6.7-7.4
HG2 GLU 114 - QE PHE 92 far 0 100 0 - 6.8-7.5
QG GLN 105 - QE PHE 92 far 0 97 0 - 7.8-9.1
HG2 GLU 60 - QE PHE 392 far 0 89 0 - 8.4-8.8
Violated in 0 structures by 0.00 A.
Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.31 A increased from 4.05 A):
2 out of 9 assignments used, quality = 0.99:
* HB VAL 119 + QE PHE 92 OK 96 98 98 100 3.7-4.8 2.1/163=88, 2.1/3977=68...(11)
HG2 PRO 58 + QE PHE 392 OK 87 87 100 100 4.1-4.2 2.3/159=77, 2.3/156=72...(17)
QG GLU 54 - QE PHE 392 far 0 92 0 - 6.4-6.6
QB GLN 107 - QE PHE 92 far 0 83 0 - 7.0-7.6
HB2 LEU 89 - QE PHE 92 far 0 95 0 - 7.3-7.7
HG3 GLU 114 - QE PHE 92 far 0 98 0 - 7.9-8.5
HG2 PRO 97 - QE PHE 92 far 0 100 0 - 8.3-8.7
HB2 GLN 64 - QE PHE 392 far 0 100 0 - 9.0-9.7
HG3 GLU 85 - QE PHE 92 far 0 83 0 - 9.3-10.2
Violated in 0 structures by 0.00 A.
Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.51 A increased from 3.31 A):
1 out of 8 assignments used, quality = 0.87:
QB ALA 61 + QE PHE 392 OK 87 89 100 98 3.1-3.4 8146=71, 8145/2.2=63...(11)
HG LEU 118 - QE PHE 92 far 0 73 0 - 4.6-4.9
HB2 LEU 93 - QE PHE 92 far 0 83 0 - 4.8-6.0
HB3 PRO 109 - QE PHE 92 far 0 73 0 - 5.1-5.5
HB3 PRO 112 - QE PHE 92 far 0 100 0 - 5.3-5.8
HB3 GLU 113 - QE PHE 92 far 0 99 0 - 7.0-8.0
HG LEU 122 - QE PHE 92 far 0 73 0 - 7.6-9.5
HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.3-9.2
Violated in 0 structures by 0.00 A.
Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A):
1 out of 7 assignments used, quality = 0.92:
HB3 PRO 58 + QE PHE 392 OK 92 92 100 100 1.9-2.1 170/2.2=78, 1.8/156=70...(19)
HG2 PRO 109 - QE PHE 92 far 9 90 10 - 4.5-6.0
HB2 PRO 112 - QE PHE 92 far 0 99 0 - 5.1-5.7
QB GLU 114 - QE PHE 92 far 0 73 0 - 5.2-6.1
QB GLN 59 - QE PHE 392 far 0 83 0 - 6.4-6.7
HG3 PRO 97 - QE PHE 92 far 0 97 0 - 8.3-8.7
QB GLN 105 - QE PHE 92 far 0 100 0 - 8.9-9.6
Violated in 0 structures by 0.00 A.
Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 5.01 A increased from 4.22 A):
1 out of 1 assignment used, quality = 0.97:
QB ALA 95 + QE PHE 92 OK 97 98 100 99 4.7-5.1 3311/167=64, 8176/109=62...(10)
Violated in 2 structures by 0.01 A.
Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A):
1 out of 2 assignments used, quality = 0.90:
* QB ALA 116 + QE PHE 92 OK 90 90 100 100 3.1-3.5 176/2.2=70, 1657=54...(16)
QG2 THR 56 - QE PHE 392 far 0 83 0 - 6.4-6.6
Violated in 0 structures by 0.00 A.
Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A):
1 out of 2 assignments used, quality = 1.00:
* QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 2.6-3.1 3973=94, 174/2.2=67...(18)
QG2 VAL 88 - QE PHE 92 far 0 90 0 - 7.8-8.2
Violated in 0 structures by 0.00 A.
Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.78 A increased from 3.36 A):
1 out of 3 assignments used, quality = 0.56:
QD2 LEU 93 + QE PHE 92 OK 56 60 100 94 2.1-3.7 3318/165=41, 4.0/112=38...(11)
QD1 LEU 65 - QE PHE 392 far 0 92 0 - 4.5-5.1
QD1 LEU 87 - QE PHE 92 far 0 60 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 2.6-3.4 3354=64, 2.1/167=63...(17)
Violated in 0 structures by 0.00 A.
Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A):
1 out of 1 assignment used, quality = 1.00:
QD2 LEU 62 + QE PHE 392 OK 100 100 100 100 3.3-3.8 8216=88, 8215/2.2=79...(19)
Violated in 0 structures by 0.00 A.
Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 2.5-2.9 3349=89, 2.1/165=78...(17)
Violated in 0 structures by 0.00 A.
Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A):
1 out of 4 assignments used, quality = 1.00:
HB2 PRO 58 + HZ PHE 392 OK 100 100 100 100 2.4-2.9 1.8/170=73, 156/2.2=54...(16)
HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 8.0-8.6
HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 8.8-9.3
QG GLN 105 - HZ PHE 92 far 0 97 0 - 8.9-10.7
Violated in 0 structures by 0.00 A.
Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A):
2 out of 7 assignments used, quality = 1.00:
HB VAL 119 + HZ PHE 92 OK 98 98 100 100 2.4-4.1 2.1/174=74, 2.1/181=68...(11)
HG2 PRO 58 + HZ PHE 392 OK 86 87 100 100 3.4-3.9 2.3/170=69, 2.3/168=68...(13)
QG GLU 54 - HZ PHE 392 far 0 92 0 - 7.3-7.8
QB GLN 107 - HZ PHE 92 far 0 83 0 - 8.1-8.5
HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 8.8-9.3
HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 9.8-10.1
HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 9.9-10.3
Violated in 0 structures by 0.00 A.
Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A):
1 out of 6 assignments used, quality = 0.92:
HB3 PRO 58 + HZ PHE 392 OK 92 92 100 100 2.0-2.4 1.8/168=72, 159/2.2=58...(17)
HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 6.4-7.0
HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 6.5-8.3
QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.0-7.6
QB GLN 59 - HZ PHE 392 far 0 83 0 - 7.0-7.6
HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 8.9-9.5
Violated in 0 structures by 0.00 A.
Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 5.20 A increased from 4.16 A):
2 out of 8 assignments used, quality = 0.95:
QB ALA 61 + HZ PHE 392 OK 89 89 100 100 5.1-5.3 158/2.2=99, 8145/3.8=77...(9)
HG LEU 118 + HZ PHE 92 OK 54 73 100 74 5.0-5.2 1683/178=39, 2.1/3919=33...(4)
HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 6.9-7.7
HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 6.9-7.5
HG LEU 122 - HZ PHE 92 far 0 73 0 - 7.1-9.4
HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 7.3-7.6
HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 8.0-8.9
HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 8.7-9.5
Violated in 0 structures by 0.00 A.
Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A):
1 out of 2 assignments used, quality = 1.00:
* QG1 VAL 119 + HZ PHE 92 OK 100 100 100 100 1.8-2.5 3972=88, 163/2.2=64...(15)
QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 9.6-10.0
Violated in 0 structures by 0.00 A.
Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A):
1 out of 2 assignments used, quality = 0.90:
* QB ALA 116 + HZ PHE 92 OK 90 90 100 99 3.0-3.6 2.1/117=77, 162/2.2=67...(12)
QG2 THR 56 - HZ PHE 392 far 0 83 0 - 8.2-8.5
Violated in 0 structures by 0.00 A.
Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A):
1 out of 2 assignments used, quality = 0.99:
* QB ALA 115 + HZ PHE 92 OK 99 100 100 99 3.1-3.5 180/2.2=91, 1687/3.8=59...(8)
HG LEU 62 - HZ PHE 392 far 0 92 0 - 5.0-6.2
Violated in 0 structures by 0.00 A.
Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A):
1 out of 3 assignments used, quality = 0.98:
QB ALA 115 + QE PHE 92 OK 98 100 100 98 1.6-1.7 1688=66, 1687/2.2=53...(12)
HG LEU 62 - QE PHE 392 far 0 92 0 - 4.0-5.3
QB ALA 55 - QE PHE 392 far 0 71 0 - 9.2-9.4
Violated in 0 structures by 0.00 A.
Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A):
1 out of 2 assignments used, quality = 0.97:
QG2 VAL 119 + HZ PHE 92 OK 97 97 100 100 1.8-3.1 2.1/174=75, 3977/2.2=50...(16)
HG LEU 65 - HZ PHE 392 far 0 90 0 - 7.7-10.2
Violated in 0 structures by 0.00 A.
Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A):
1 out of 1 assignment used, quality = 1.00:
* QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 2.7-3.6 165/2.2=85, 2.1/183=79...(11)
Violated in 0 structures by 0.00 A.
Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A):
1 out of 1 assignment used, quality = 0.93:
* QD2 LEU 96 + HZ PHE 92 OK 93 93 100 100 2.5-3.3 2.1/182=67, 167/2.2=66...(11)
Violated in 0 structures by 0.00 A.
Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.62 A increased from 4.35 A):
1 out of 3 assignments used, quality = 0.77:
HD2 ARG 44 + HH2 TRP 72 OK 77 81 98 98 3.8-4.7 185/2.5=79, ~186=61...(7)
HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 9.2-9.7
QD ARG 74 - HH2 TRP 72 far 0 98 0 - 9.5-11.8
Violated in 3 structures by 0.01 A.
Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A):
1 out of 3 assignments used, quality = 0.83:
HD2 ARG 44 + HZ2 TRP 72 OK 83 83 100 100 2.6-3.6 1.8/186=85, 184/2.5=58...(12)
QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 8.5-10.9
HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 9.2-9.6
Violated in 0 structures by 0.00 A.
Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A):
1 out of 4 assignments used, quality = 0.96:
HD3 ARG 44 + HZ2 TRP 72 OK 96 100 98 98 2.9-4.4 1.8/185=65, 3.0/199=49...(12)
HB2 CYS 69 - HZ2 TRP 72 far 0 99 0 - 6.3-7.9
HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 8.4-10.0
HB2 CYS 69 - HZ2 TRP 372 far 0 99 0 - 8.9-9.5
Violated in 2 structures by 0.04 A.
Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A):
0 out of 5 assignments used, quality = 0.00:
QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 4.9-5.3
HB3 CYS 69 - HZ2 TRP 72 far 0 68 0 - 7.3-8.7
QB GLU 90 - HZ2 TRP 372 far 0 97 0 - 8.3-9.6
HB3 CYS 69 - HZ2 TRP 372 far 0 68 0 - 9.3-10.0
HG2 GLU 113 - HZ2 TRP 72 far 0 89 0 - 9.6-11.1
Violated in 20 structures by 1.11 A.
Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A):
1 out of 4 assignments used, quality = 0.43:
HB2 LEU 89 + HZ2 TRP 72 OK 43 71 100 61 3.8-4.2 202/2.5=31, 1888/138=27
HG2 PRO 40 - HZ2 TRP 72 far 0 73 0 - 7.7-8.4
HG3 GLU 114 - HZ2 TRP 72 far 0 81 0 - 9.4-10.1
HG2 GLU 41 - HZ2 TRP 72 far 0 71 0 - 9.8-11.5
Violated in 0 structures by 0.00 A.
Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A):
2 out of 11 assignments used, quality = 0.91:
HB2 LEU 86 + HZ2 TRP 72 OK 87 87 100 100 2.0-2.6 1.8/191=76, 1782/198=52...(17)
HG LEU 86 + HZ2 TRP 72 OK 30 76 40 100 2.8-5.2 2.1/194=61, 3.0/191=59...(15)
HG LEU 87 - HZ2 TRP 72 far 0 68 0 - 5.3-6.4
HG LEU 87 - HZ2 TRP 372 far 0 68 0 - 6.2-7.5
QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 6.6-8.3
QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 7.6-8.1
QB LEU 84 - HZ2 TRP 372 far 0 65 0 - 7.8-9.1
QE MET 83 - HZ2 TRP 72 far 0 98 0 - 8.7-9.8
HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 8.9-9.9
HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 9.0-10.3
HB3 ARG 74 - HZ2 TRP 72 far 0 92 0 - 10.0-11.6
Violated in 0 structures by 0.00 A.
Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A):
1 out of 4 assignments used, quality = 1.00:
* HB3 LEU 86 + HZ2 TRP 72 OK 100 100 100 100 2.7-4.2 1.8/190=55, 3.2/194=49...(14)
HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 4.7-5.3
HB3 LEU 65 - HZ2 TRP 372 far 0 97 0 - 9.7-13.4
Violated in 5 structures by 0.03 A.
Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 4.33 A increased from 3.85 A):
1 out of 3 assignments used, quality = 1.00:
QD2 LEU 87 + HZ2 TRP 372 OK 100 100 100 100 3.6-4.2 204/2.5=89, 8227=58...(11)
QD2 LEU 87 - HZ2 TRP 72 far 0 100 0 - 5.7-6.3
Violated in 0 structures by 0.00 A.
Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.44 A increased from 4.18 A):
1 out of 5 assignments used, quality = 0.99:
* QD2 LEU 86 + HZ2 TRP 72 OK 99 99 100 100 1.9-4.3 2.1/194=76, 3.2/191=70...(15)
QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 6.3-7.2
QD2 LEU 86 - HZ2 TRP 372 far 0 99 0 - 8.2-12.2
QQG VAL 104 - HZ2 TRP 72 far 0 73 0 - 9.2-9.9
Violated in 0 structures by 0.00 A.
Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.34 A increased from 4.09 A):
1 out of 2 assignments used, quality = 0.71:
* QD1 LEU 86 + HZ2 TRP 72 OK 71 71 100 100 3.4-4.4 2.1/193=71, 3.2/191=67...(17)
Violated in 4 structures by 0.01 A.
Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 5.32 A increased from 4.73 A):
2 out of 5 assignments used, quality = 1.00:
QD1 LEU 73 + HZ2 TRP 72 OK 96 96 100 100 5.0-5.4 2.1/198=98, 206/2.5=84...(14)
HB3 ARG 44 + HZ2 TRP 72 OK 95 100 95 100 4.8-6.1 3.0/199=85, 261/2.8=80...(10)
QD1 LEU 73 - HZ2 TRP 372 far 0 96 0 - 7.0-7.6
QD2 LEU 62 - HZ2 TRP 372 far 0 99 0 - 8.4-9.1
Violated in 0 structures by 0.00 A.
Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A):
1 out of 2 assignments used, quality = 0.99:
QD2 LEU 73 + HZ2 TRP 72 OK 99 99 100 100 2.9-3.3 207/2.5=64, 3068/3081=47...(18)
QD2 LEU 73 - HZ2 TRP 372 far 0 99 0 - 7.7-8.4
Violated in 0 structures by 0.00 A.
Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A):
1 out of 1 assignment used, quality = 0.97:
HG3 ARG 44 + HZ2 TRP 72 OK 97 97 100 100 3.5-4.0 3.0/186=70, 3.0/185=64...(15)
Violated in 0 structures by 0.00 A.
Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 5.02 A increased from 4.23 A):
2 out of 4 assignments used, quality = 0.99:
HD3 ARG 44 + HH2 TRP 72 OK 97 100 98 100 4.2-5.4 186/2.5=93, 1.8/184=89...(9)
* HB2 CYS 69 + HH2 TRP 72 OK 70 99 95 74 4.7-6.4 ~213=49, 2550=36, 2563/3095=20
HB2 CYS 69 - HH2 TRP 372 far 0 99 0 - 8.1-8.9
HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 9.1-10.3
Violated in 0 structures by 0.00 A.
Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.30 A increased from 4.04 A):
1 out of 2 assignments used, quality = 0.74:
QB GLU 90 + HH2 TRP 72 OK 74 100 100 74 3.9-4.3 3204/120=37, 3205=29...(5)
QB GLU 90 - HH2 TRP 372 far 0 100 0 - 6.3-7.6
Violated in 1 structures by 0.00 A.
Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 5.12 A increased from 4.55 A):
1 out of 2 assignments used, quality = 0.65:
HB2 LEU 89 + HH2 TRP 72 OK 65 100 100 65 4.8-5.2 189/2.5=47, 1144/402=22
HG2 PRO 40 - HH2 TRP 72 far 0 100 0 - 9.8-10.4
Violated in 3 structures by 0.01 A.
Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.41 A increased from 4.15 A):
2 out of 10 assignments used, quality = 0.91:
HB2 LEU 86 + HH2 TRP 72 OK 87 87 100 100 3.5-4.6 1782/207=62, 190/2.5=58...(17)
HG LEU 87 + HH2 TRP 372 OK 36 68 53 100 3.9-5.7 2.1/204=95, ~215=50...(9)
HG LEU 87 - HH2 TRP 72 far 12 68 18 - 4.8-5.3
HG LEU 86 - HH2 TRP 72 far 0 76 0 - 5.1-6.9
QB ARG 48 - HH2 TRP 72 far 0 100 0 - 5.7-7.4
QB LEU 84 - HH2 TRP 372 far 0 65 0 - 6.7-7.8
QB LEU 84 - HH2 TRP 72 far 0 65 0 - 7.6-8.4
HB2 LEU 86 - HH2 TRP 372 far 0 87 0 - 8.9-10.7
HG LEU 86 - HH2 TRP 372 far 0 76 0 - 9.3-11.7
QE MET 83 - HH2 TRP 72 far 0 98 0 - 9.5-10.5
Violated in 0 structures by 0.00 A.
Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A):
1 out of 4 assignments used, quality = 0.94:
QD2 LEU 87 + HH2 TRP 372 OK 94 100 100 94 1.8-2.8 3090=62, 8227/2.5=42...(9)
QD2 LEU 87 - HH2 TRP 72 far 0 100 0 - 4.6-5.0
HG LEU 65 - HH2 TRP 72 far 0 65 0 - 9.4-12.0
Violated in 0 structures by 0.00 A.
Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 4.65 A increased from 3.91 A):
2 out of 9 assignments used, quality = 1.00:
QD1 LEU 87 + HH2 TRP 372 OK 100 100 100 100 3.5-4.7 2.1/204=98, ~215=56...(11)
QD1 LEU 87 + HH2 TRP 72 OK 53 100 83 64 4.9-5.3 3.9/120=64
QD1 LEU 84 - HH2 TRP 372 far 0 100 0 - 6.6-7.2
QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 7.0-7.4
QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 7.5-8.2
QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 7.6-10.9
QD1 LEU 65 - HH2 TRP 372 far 0 93 0 - 8.6-10.8
QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 8.8-10.5
Violated in 0 structures by 0.00 A.
Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.75 A increased from 4.47 A):
1 out of 5 assignments used, quality = 0.96:
QD1 LEU 73 + HH2 TRP 72 OK 96 96 100 100 4.1-4.7 2.1/207=89, 217/2.4=76...(12)
HB3 ARG 44 - HH2 TRP 72 far 0 100 0 - 5.6-7.0
QD1 LEU 73 - HH2 TRP 372 far 0 96 0 - 6.3-6.9
QD2 LEU 62 - HH2 TRP 372 far 0 99 0 - 9.3-9.9
Violated in 1 structures by 0.00 A.
Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A):
1 out of 2 assignments used, quality = 0.99:
QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 2.8-3.4 198/2.5=69, 218/2.4=61...(17)
QD2 LEU 73 - HH2 TRP 372 far 0 99 0 - 6.8-7.3
Violated in 0 structures by 0.00 A.
Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A):
2 out of 4 assignments used, quality = 0.99:
* QD1 LEU 73 + HE3 TRP 72 OK 97 99 98 100 3.3-4.8 2.1/211=71, 217/2.5=64...(12)
HB3 ARG 44 + HE3 TRP 72 OK 65 99 93 71 4.0-5.7 261/5.3=31, 226/5.1=28...(5)
QD1 LEU 73 - HE3 TRP 372 far 0 99 0 - 8.3-9.4
Violated in 0 structures by 0.00 A.
Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.26 A):
1 out of 2 assignments used, quality = 0.98:
* QD2 LEU 73 + HE3 TRP 72 OK 98 99 100 100 2.8-4.1 218/2.5=66, 8186/209=51...(13)
QD2 LEU 73 - HE3 TRP 372 far 0 99 0 - 8.7-9.5
Violated in 0 structures by 0.00 A.
Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A):
0 out of 1 assignment used, quality = 0.00:
! HB2 TRP 72 - HZ3 TRP 72 far 0 100 0 - 6.0-6.0
Violated in 20 structures by 2.01 A.
Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A):
1 out of 1 assignment used, quality = 0.85:
* HA CYS 69 + HZ3 TRP 72 OK 85 90 100 94 3.1-3.8 123/2.5=73, 2556/216=38...(7)
Violated in 0 structures by 0.00 A.
Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.88 A increased from 4.11 A):
1 out of 3 assignments used, quality = 0.99:
HB3 TRP 72 + HZ3 TRP 72 OK 99 100 100 99 4.8-4.8 124/2.5=89, ~122=64...(7)
QB PRO 40 - HZ3 TRP 72 far 0 57 0 - 7.6-7.8
HD3 ARG 78 - HZ3 TRP 72 far 0 99 0 - 9.1-11.6
Violated in 0 structures by 0.00 A.
Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A):
1 out of 5 assignments used, quality = 1.00:
* QD1 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 3.2-4.2 2.1/218=76, 8277/216=62...(13)
HB3 ARG 44 - HZ3 TRP 72 far 0 97 0 - 5.3-6.8
QD1 LEU 73 - HZ3 TRP 372 far 0 100 0 - 7.1-8.1
QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 9.3-9.9
Violated in 0 structures by 0.00 A.
Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.7-3.8 207/2.4=70, 2.1/217=70...(15)
QD2 LEU 73 - HZ3 TRP 372 far 0 100 0 - 7.2-7.9
Violated in 0 structures by 0.00 A.
Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A):
1 out of 1 assignment used, quality = 0.92:
* HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 3.0-3.0 3.9=100
Violated in 0 structures by 0.00 A.
Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A):
1 out of 4 assignments used, quality = 0.82:
QB PRO 40 + HD1 TRP 72 OK 82 89 100 93 1.7-1.8 2.2/51=55, 2.2/221=40...(9)
HB3 TRP 72 - HD1 TRP 72 far 0 97 0 - 3.9-3.9
HA ARG 44 - HD1 TRP 72 far 0 83 0 - 5.0-5.3
HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 5.2-7.4
Violated in 0 structures by 0.00 A.
Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 4.30 A increased from 3.44 A):
1 out of 4 assignments used, quality = 0.75:
HG2 PRO 40 + HD1 TRP 72 OK 75 76 100 99 3.8-4.2 2.2/220=92, 1.8/222=69...(4)
HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 6.2-7.9
HB2 LEU 89 - HD1 TRP 72 far 0 73 0 - 7.7-8.3
HG3 GLU 114 - HD1 TRP 72 far 0 83 0 - 9.2-10.1
Violated in 0 structures by 0.00 A.
Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.61 A increased from 4.10 A):
1 out of 5 assignments used, quality = 0.99:
HG3 PRO 40 + HD1 TRP 72 OK 99 99 100 100 4.2-4.4 2.2/220=97, 1.8/221=85...(4)
QB GLU 85 - HD1 TRP 72 far 0 87 0 - 8.4-9.0
HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 9.0-9.8
QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.4-9.8
QB GLU 114 - HD1 TRP 72 far 0 98 0 - 9.7-10.5
Violated in 0 structures by 0.00 A.
Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A):
0 out of 4 assignments used, quality = 0.00:
QB ALA 43 - HD1 TRP 72 far 0 95 0 - 4.1-4.5
QG ARG 48 - HD1 TRP 72 far 0 100 0 - 7.1-9.8
HG LEU 45 - HD1 TRP 72 far 0 99 0 - 7.7-10.2
Violated in 20 structures by 1.05 A.
Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.60 A increased from 4.09 A):
1 out of 5 assignments used, quality = 0.93:
* QD2 LEU 86 + HD1 TRP 72 OK 93 93 100 100 3.1-4.5 2.1/225=88, 1356/2.6=69...(8)
QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 7.4-7.9
QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 8.9-10.4
QG1 VAL 88 - HD1 TRP 72 far 0 100 0 - 9.9-10.9
Violated in 5 structures by 0.04 A.
Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A):
1 out of 2 assignments used, quality = 0.96:
* QD1 LEU 86 + HD1 TRP 72 OK 96 97 100 99 2.9-4.2 2.1/224=55, 1355/2.6=53...(12)
Violated in 4 structures by 0.02 A.
Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A):
1 out of 4 assignments used, quality = 0.95:
HB3 ARG 44 + HD1 TRP 72 OK 95 97 100 98 3.0-4.1 261/2.6=50, 4.1/54=45...(12)
QD1 LEU 73 - HD1 TRP 72 far 0 73 0 - 6.0-6.6
QD1 LEU 73 - HD1 TRP 372 far 0 73 0 - 9.7-10.8
Violated in 0 structures by 0.00 A.
Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.78 A increased from 4.25 A):
1 out of 1 assignment used, quality = 0.99:
QD2 LEU 73 + HD1 TRP 72 OK 99 99 100 100 3.9-4.6 3068/225=78, 262/2.6=65...(11)
Violated in 1 structures by 0.01 A.
Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A):
1 out of 4 assignments used, quality = 0.96:
HD3 PRO 97 + QE TYR 352 OK 96 96 100 100 3.1-3.7 241/2.2=81, ~40=63...(17)
QD ARG 103 - QE TYR 352 far 0 100 0 - 6.1-10.2
QD ARG 124 - QE TYR 352 far 0 65 0 - 6.7-9.8
HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.3-10.3
Violated in 0 structures by 0.00 A.
Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.99 A increased from 3.55 A):
1 out of 2 assignments used, quality = 1.00:
* QB TYR 52 + QE TYR 52 OK 100 100 100 100 4.0-4.0 4.0=100
HB2 ASP 120 - QE TYR 352 far 0 71 0 - 5.5-6.1
Violated in 0 structures by 0.00 A.
Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 4.29 A increased from 3.81 A):
1 out of 3 assignments used, quality = 0.95:
HB2 PRO 58 + QE TYR 52 OK 95 95 100 100 3.9-4.2 1.8/232=95, 2.3/46=89...(14)
HG2 GLU 60 - QE TYR 52 far 0 100 0 - 7.2-7.7
QG GLN 105 - QE TYR 352 far 0 99 0 - 9.4-11.1
Violated in 0 structures by 0.00 A.
Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A):
2 out of 7 assignments used, quality = 0.96:
QG GLU 54 + QE TYR 52 OK 87 93 100 93 2.3-3.4 2190=51, 243/2.2=37...(10)
HB VAL 119 + QE TYR 352 OK 70 99 83 87 2.6-4.7 2.1/238=57, 2.1/3975=23...(8)
HG2 PRO 58 - QE TYR 52 far 0 89 0 - 4.1-4.5
HG2 PRO 97 - QE TYR 352 far 0 99 0 - 4.6-4.9
QG GLU 125 - QE TYR 352 far 0 68 0 - 6.9-11.4
HB2 GLN 64 - QE TYR 52 far 0 100 0 - 9.2-9.9
QB GLN 107 - QE TYR 352 far 0 81 0 - 9.6-10.4
Violated in 1 structures by 0.01 A.
Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A):
1 out of 8 assignments used, quality = 0.62:
* HB3 PRO 58 + QE TYR 52 OK 62 63 100 99 2.7-3.1 2.3/46=64, 3.0/48=51...(15)
QB GLU 54 - QE TYR 52 far 0 60 0 - 4.1-4.8
HB3 PRO 97 - QE TYR 352 far 0 96 0 - 5.6-6.3
HB2 GLN 101 - QE TYR 352 far 0 97 0 - 7.0-7.4
QB GLU 99 - QE TYR 352 far 0 100 0 - 7.4-8.1
HB2 GLU 125 - QE TYR 352 far 0 96 0 - 7.8-12.3
HG3 GLN 101 - QE TYR 352 far 0 99 0 - 9.1-9.6
QG PRO 126 - QE TYR 352 far 0 81 0 - 9.7-14.5
Violated in 0 structures by 0.00 A.
Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 3.29 A increased from 2.93 A):
1 out of 7 assignments used, quality = 0.95:
QB ALA 61 + QE TYR 52 OK 95 96 100 100 2.8-3.3 244/2.2=74, 1664=68...(14)
HG LEU 122 - QE TYR 352 far 0 60 0 - 5.9-9.0
HB3 ARG 103 - QE TYR 352 far 0 97 0 - 7.4-8.3
HB2 ARG 124 - QE TYR 352 far 0 99 0 - 7.5-10.3
HG LEU 118 - QE TYR 352 far 0 60 0 - 7.6-8.1
HB2 LEU 93 - QE TYR 352 far 0 71 0 - 9.0-9.6
HB3 PRO 112 - QE TYR 352 far 0 100 0 - 9.2-9.8
Violated in 2 structures by 0.00 A.
Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A):
0 out of 3 assignments used, quality = 0.00:
QB ALA 115 - QE TYR 352 far 0 73 0 - 6.1-6.6
QB ALA 55 - QE TYR 52 far 0 100 0 - 6.5-6.9
QB ALA 102 - QE TYR 352 far 0 89 0 - 9.0-9.5
Violated in 20 structures by 1.56 A.
Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.64 A increased from 4.13 A):
1 out of 1 assignment used, quality = 1.00:
* QG2 THR 56 + QE TYR 52 OK 100 100 100 100 4.4-4.7 1769=92, 1768/233=72...(10)
Violated in 4 structures by 0.00 A.
Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A):
3 out of 8 assignments used, quality = 1.00:
QD1 ILE 100 + QE TYR 352 OK 95 97 100 98 2.3-3.2 8114=72, 8115/2.2=46...(12)
QG2 ILE 100 + QE TYR 352 OK 93 98 100 94 2.4-3.3 3.2/8114=44...(11)
HB3 LEU 96 + QE TYR 352 OK 36 60 63 96 3.9-4.7 3.2/8182=40, 4.6/228=27...(13)
QD2 LEU 122 - QE TYR 352 far 0 76 0 - 4.6-8.3
QD1 LEU 122 - QE TYR 352 far 0 78 0 - 5.3-6.6
QQG VAL 104 - QE TYR 352 far 0 85 0 - 5.5-6.3
QD2 LEU 118 - QE TYR 352 far 0 73 0 - 8.1-8.5
QG1 VAL 88 - QE TYR 352 far 0 90 0 - 8.2-8.7
Violated in 0 structures by 0.00 A.
Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A):
1 out of 2 assignments used, quality = 0.98:
QG2 VAL 119 + QE TYR 352 OK 98 98 100 100 2.1-3.3 8189=83, 250/2.2=44...(18)
HG LEU 65 - QE TYR 52 far 0 100 0 - 7.9-10.1
Violated in 0 structures by 0.00 A.
Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A):
1 out of 4 assignments used, quality = 0.99:
HD3 PRO 97 + QD TYR 352 OK 99 99 100 100 1.8-1.9 1.8/40=86, 228/2.2=55...(20)
QD ARG 103 - QD TYR 352 far 0 100 0 - 7.1-10.9
HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.4-8.4
QD ARG 124 - QD TYR 352 far 0 81 0 - 7.5-11.7
Violated in 0 structures by 0.00 A.
Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A):
1 out of 2 assignments used, quality = 1.00:
* QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.2-2.3 2.3=100
HB2 ASP 120 - QD TYR 352 far 0 71 0 - 7.5-8.2
Violated in 0 structures by 0.00 A.
Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.73 A increased from 3.32 A):
2 out of 7 assignments used, quality = 0.85:
QG GLU 54 + QD TYR 52 OK 79 83 100 95 3.3-3.7 2190/2.2=52, 2191=46...(9)
HG2 PRO 97 + QD TYR 352 OK 27 100 28 100 4.2-4.6 2.3/40=78, 2.3/241=67...(17)
HB VAL 119 - QD TYR 352 far 0 93 0 - 4.5-6.1
HG2 PRO 58 - QD TYR 52 far 0 76 0 - 6.1-6.4
QG GLU 125 - QD TYR 352 far 0 83 0 - 7.6-13.3
HB2 GLN 64 - QD TYR 52 far 0 100 0 - 8.1-8.8
HB2 PRO 126 - QD TYR 352 far 0 63 0 - 9.7-18.3
Violated in 0 structures by 0.00 A.
Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A):
1 out of 7 assignments used, quality = 0.89:
* QB ALA 61 + QD TYR 52 OK 89 96 100 93 2.4-2.8 1665=48, 233/2.2=48...(10)
HG LEU 122 - QD TYR 352 far 0 60 0 - 7.8-10.7
HB3 ARG 103 - QD TYR 352 far 0 97 0 - 8.2-9.1
HB2 LEU 93 - QD TYR 352 far 0 71 0 - 8.5-8.8
HB3 PRO 112 - QD TYR 352 far 0 100 0 - 8.9-9.5
HG LEU 118 - QD TYR 352 far 0 60 0 - 9.0-9.4
HB2 ARG 124 - QD TYR 352 far 0 99 0 - 9.2-11.9
Violated in 0 structures by 0.00 A.
Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 4.01 A increased from 3.56 A):
2 out of 6 assignments used, quality = 1.00:
HG3 PRO 97 + QD TYR 352 OK 99 99 100 100 3.6-3.9 2.3/40=85, 2.3/241=75...(14)
* HB3 PRO 58 + QD TYR 52 OK 84 89 95 100 4.3-4.7 2.3/42=71, ~46=48...(12)
QB GLN 59 - QD TYR 52 far 0 87 0 - 7.7-8.0
HB2 PRO 112 - QD TYR 352 far 0 99 0 - 8.6-9.2
HG3 PRO 98 - QD TYR 352 far 0 97 0 - 9.3-9.5
QG PRO 126 - QD TYR 352 far 0 73 0 - 9.7-16.0
Violated in 0 structures by 0.00 A.
Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.99 A increased from 4.43 A):
1 out of 2 assignments used, quality = 0.99:
* QG2 THR 56 + QD TYR 52 OK 99 100 100 100 4.8-4.9 1768/244=84, 236/2.2=81...(6)
HB3 LEU 62 - QD TYR 52 far 0 68 0 - 8.6-9.1
Violated in 0 structures by 0.00 A.
Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.71 A increased from 3.49 A):
3 out of 7 assignments used, quality = 1.00:
QG2 ILE 100 + QD TYR 352 OK 98 100 100 98 3.4-4.1 3465/4110=48...(13)
QD1 ILE 100 + QD TYR 352 OK 84 87 98 99 2.8-3.9 8114/2.2=56, 3486=56...(12)
HB3 LEU 96 + QD TYR 352 OK 78 78 100 100 3.1-3.7 3.2/8183=49, 3.0/8344=47...(18)
QQG VAL 104 - QD TYR 352 far 0 68 0 - 5.8-6.4
QD1 LEU 122 - QD TYR 352 far 0 60 0 - 6.6-7.8
QG1 VAL 88 - QD TYR 352 far 0 98 0 - 7.6-8.3
QD2 LEU 118 - QD TYR 352 far 0 89 0 - 9.2-9.6
Violated in 0 structures by 0.00 A.
Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 4.48 A increased from 3.77 A):
1 out of 2 assignments used, quality = 0.98:
QG2 VAL 119 + QD TYR 352 OK 98 98 100 100 3.6-4.5 238/2.2=91, 1753/4110=63...(9)
HG LEU 65 - QD TYR 52 far 0 100 0 - 6.8-8.9
Violated in 1 structures by 0.00 A.
Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.96 A increased from 4.67 A):
1 out of 1 assignment used, quality = 0.69:
* HA CYS 49 + HE1 HIS 51 OK 69 100 100 69 4.4-4.8 3.0/256=62, 3.0/257=18
Violated in 0 structures by 0.00 A.
Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A):
0 out of 1 assignment used, quality = 0.00:
HA ARG 48 - HE1 HIS 51 far 0 65 0 - 8.7-9.0
Violated in 20 structures by 3.66 A.
Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 5.22 A increased from 4.92 A):
1 out of 1 assignment used, quality = 0.75:
* HB2 CYS 49 + HE1 HIS 51 OK 75 95 100 79 3.5-5.0 3.0/254=72, 1.8/257=23
Violated in 0 structures by 0.00 A.
Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.84 A increased from 4.56 A):
2 out of 2 assignments used, quality = 0.74:
* HB3 HIS 51 + HE1 HIS 51 OK 66 81 100 82 4.7-4.7 5.3=75, 784/7.3=27
HB3 CYS 49 + HE1 HIS 51 OK 24 96 28 89 5.1-5.7 1.8/256=71, 3.0/254=64
Violated in 0 structures by 0.00 A.
Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A):
0 out of 1 assignment used, quality = 0.00:
QG GLU 53 - HE1 HIS 51 far 0 90 0 - 8.8-9.5
Violated in 20 structures by 5.28 A.
Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A):
0 out of 0 assignments used, quality = 0.00:
Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A):
0 out of 2 assignments used, quality = 0.00:
QB ARG 48 - HE1 HIS 51 far 0 100 0 - 8.0-8.4
HB3 GLU 53 - HE1 HIS 51 far 0 99 0 - 8.8-9.5
Violated in 20 structures by 3.20 A.
Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.69 A increased from 4.41 A):
1 out of 2 assignments used, quality = 0.63:
* HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.4 4.5=100
HB2 PHE 47 - QE PHE 50 far 0 93 0 - 8.0-9.4
Violated in 0 structures by 0.00 A.
Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.56 A increased from 4.05 A):
1 out of 1 assignment used, quality = 0.87:
* QB TYR 52 + QE PHE 50 OK 87 87 100 100 4.0-4.4 2.5/72=86, 2.3/60=82...(8)
Violated in 0 structures by 0.00 A.
Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.48 A increased from 4.22 A):
1 out of 2 assignments used, quality = 1.00:
* HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.4 4.5=100
HB2 CYS 69 - QE PHE 50 far 0 89 0 - 9.2-11.0
Violated in 0 structures by 0.00 A.
Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A):
1 out of 4 assignments used, quality = 0.88:
* HB2 GLN 64 + QE PHE 50 OK 88 99 100 88 1.9-2.7 275/2.2=62, 2330/71=39...(4)
QG GLU 54 - QE PHE 50 far 0 68 0 - 7.4-7.9
HG2 PRO 58 - QE PHE 50 far 0 60 0 - 8.8-9.2
HB VAL 119 - QE PHE 350 far 0 83 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A):
2 out of 7 assignments used, quality = 0.99:
QG GLU 53 + QE PHE 50 OK 89 100 100 89 3.5-4.0 2084/2071=39, 2088/60=36...(6)
* HB3 GLN 64 + QE PHE 50 OK 87 98 100 89 3.1-3.6 1.8/264=73, ~275=42...(4)
HB2 LEU 68 - QE PHE 50 far 0 95 0 - 4.9-7.4
QB GLU 67 - QE PHE 50 far 0 63 0 - 5.2-7.7
HB2 GLU 60 - QE PHE 50 far 0 73 0 - 6.2-6.9
QG GLU 90 - QE PHE 350 far 0 97 0 - 9.2-11.7
QB GLN 71 - QE PHE 50 far 0 98 0 - 9.2-11.0
Violated in 0 structures by 0.00 A.
Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A):
1 out of 4 assignments used, quality = 0.94:
* QB ALA 61 + QE PHE 50 OK 94 96 100 99 1.8-1.9 2.1/71=57, 1667=56...(12)
QB ARG 46 - QE PHE 50 far 0 85 0 - 6.6-7.7
HB3 PRO 112 - QE PHE 350 far 0 100 0 - 7.8-8.6
HB2 LEU 93 - QE PHE 350 far 0 71 0 - 8.9-9.6
Violated in 0 structures by 0.00 A.
Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A):
0 out of 1 assignment used, quality = 0.00:
QB ALA 55 - QE PHE 50 far 0 98 0 - 7.4-8.1
Violated in 20 structures by 3.53 A.
Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 4.18 A increased from 3.94 A):
1 out of 1 assignment used, quality = 0.99:
* QD1 LEU 68 + QE PHE 50 OK 99 100 100 99 2.7-4.1 279/2.2=91, 2511=46...(7)
Violated in 0 structures by 0.00 A.
Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.82 A increased from 4.06 A):
1 out of 4 assignments used, quality = 1.00:
* HG LEU 65 + QE PHE 50 OK 100 100 100 100 3.3-5.0 283/2.2=91, 2.1/271=91...(9)
QD2 LEU 68 - QE PHE 50 far 17 99 18 - 4.9-6.3
QG2 VAL 119 - QE PHE 350 far 0 98 0 - 7.0-7.4
QD2 LEU 87 - QE PHE 350 far 0 68 0 - 9.8-11.2
Violated in 3 structures by 0.04 A.
Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A):
1 out of 4 assignments used, quality = 1.00:
* QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.2-4.0 284/2.2=79, 2.1/272=62...(10)
QD2 LEU 89 - QE PHE 350 far 0 85 0 - 8.0-9.3
QD1 LEU 87 - QE PHE 350 far 0 89 0 - 8.2-9.6
QD2 LEU 45 - QE PHE 50 far 0 65 0 - 8.8-11.7
Violated in 2 structures by 0.00 A.
Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.37 A increased from 4.12 A):
1 out of 1 assignment used, quality = 1.00:
* QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 3.5-4.3 281/2.2=92, 2.1/271=82...(13)
Violated in 0 structures by 0.00 A.
Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A):
1 out of 3 assignments used, quality = 0.81:
HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.5 2.6=100
HB2 PHE 47 - QD PHE 50 far 0 99 0 - 6.3-7.5
QD ARG 46 - QD PHE 50 far 0 68 0 - 7.2-8.4
Violated in 0 structures by 0.00 A.
Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A):
1 out of 2 assignments used, quality = 0.89:
HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.5 2.6=100
HB2 CYS 69 - QD PHE 50 far 0 57 0 - 8.1-9.7
Violated in 0 structures by 0.00 A.
Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A):
1 out of 3 assignments used, quality = 0.87:
* HB2 GLN 64 + QD PHE 50 OK 87 100 100 87 3.0-4.2 264/2.2=75, 1.8/276=31, ~265=26
HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.1-8.5
QG GLU 54 - QD PHE 50 far 0 83 0 - 8.6-9.0
Violated in 3 structures by 0.01 A.
Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 4.63 A increased from 3.90 A):
3 out of 9 assignments used, quality = 0.95:
HB3 GLN 64 + QD PHE 50 OK 84 100 85 99 4.1-5.6 1.8/275=90, ~264=64...(4)
HB2 LEU 68 + QD PHE 50 OK 45 68 68 99 3.7-5.8 3.2/279=86, ~269=43...(7)
QG GLU 53 + QD PHE 50 OK 40 90 55 80 5.1-5.5 2090/2.2=54, 1607/277=41
QB GLU 67 - QD PHE 50 far 0 92 0 - 5.7-7.8
QG GLU 90 - QD PHE 350 far 0 100 0 - 7.8-10.5
HB2 GLU 60 - QD PHE 50 far 0 97 0 - 8.3-9.0
QB GLN 71 - QD PHE 50 far 0 100 0 - 8.7-9.9
QG GLU 90 - QD PHE 50 far 0 100 0 - 9.5-10.6
QB GLN 59 - QD PHE 50 far 0 65 0 - 9.8-10.0
Violated in 0 structures by 0.00 A.
Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.89 A increased from 3.66 A):
1 out of 4 assignments used, quality = 0.95:
* QB ALA 61 + QD PHE 50 OK 95 96 100 100 3.6-3.8 266/2.2=82, 1598/284=49...(11)
QB ARG 46 - QD PHE 50 far 0 85 0 - 5.0-6.0
HB3 PRO 112 - QD PHE 350 far 0 100 0 - 8.0-8.6
HB2 LEU 93 - QD PHE 350 far 0 71 0 - 8.4-8.9
Violated in 0 structures by 0.00 A.
Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A):
1 out of 5 assignments used, quality = 0.97:
QB ALA 95 + QD PHE 350 OK 97 97 100 99 2.2-2.5 8165=88, 8164/2.2=50...(13)
QG ARG 46 - QD PHE 50 far 0 71 0 - 5.5-6.9
QG ARG 48 - QD PHE 50 far 0 100 0 - 7.1-7.9
QB ALA 43 - QD PHE 50 far 0 95 0 - 7.8-8.8
HG LEU 45 - QD PHE 50 far 0 99 0 - 8.9-11.9
Violated in 0 structures by 0.00 A.
Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A):
1 out of 1 assignment used, quality = 0.92:
* QD1 LEU 68 + QD PHE 50 OK 92 100 100 92 1.8-2.8 2510=64, 269/2.2=39...(7)
Violated in 0 structures by 0.00 A.
Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A):
1 out of 2 assignments used, quality = 1.00:
* QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 2.1-3.1 2403=64, 2.1/284=59...(15)
HG2 ARG 44 - QD PHE 50 far 0 100 0 - 9.8-11.0
Violated in 0 structures by 0.00 A.
Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.93 A increased from 3.49 A):
1 out of 4 assignments used, quality = 0.87:
* HG LEU 65 + QD PHE 50 OK 87 100 88 100 3.0-4.6 2.1/281=83, 2.1/284=78...(11)
QD2 LEU 68 - QD PHE 50 far 12 99 13 - 4.4-5.3
QG2 VAL 119 - QD PHE 350 far 0 98 0 - 8.2-8.6
QD2 LEU 87 - QD PHE 350 far 0 68 0 - 8.7-10.1
Violated in 3 structures by 0.09 A.
Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A):
1 out of 4 assignments used, quality = 1.00:
* QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.3-3.8 2396=85, 2.1/281=73...(14)
QD2 LEU 45 - QD PHE 50 far 0 65 0 - 7.2-9.9
QD1 LEU 87 - QD PHE 350 far 0 89 0 - 7.4-8.8
QD2 LEU 89 - QD PHE 350 far 0 85 0 - 8.0-9.2
Violated in 3 structures by 0.03 A.
Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 5.40 A increased from 4.80 A):
1 out of 3 assignments used, quality = 0.98:
HA CYS 69 + HZ PHE 47 OK 98 98 100 100 4.9-5.3 3.0/86=72, ~311=63...(11)
HB2 PHE 92 - HZ PHE 347 far 5 100 5 - 5.7-6.5
HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 8.8-9.8
Violated in 0 structures by 0.00 A.
Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A):
0 out of 1 assignment used, quality = 0.00:
HG2 PRO 112 - HZ PHE 347 far 0 100 0 - 6.2-7.1
Violated in 20 structures by 2.21 A.
Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A):
1 out of 3 assignments used, quality = 1.00:
* QD2 LEU 65 + HZ PHE 47 OK 100 100 100 100 2.8-3.7 319/2.2=82, 2404/3.8=58...(14)
HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 7.4-8.3
Violated in 1 structures by 0.01 A.
Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A):
1 out of 9 assignments used, quality = 0.72:
QD1 LEU 87 + HZ PHE 347 OK 72 76 100 95 1.8-3.5 2.1/296=54, 1123/321=33...(11)
QD1 LEU 65 - HZ PHE 47 far 15 98 15 - 3.7-5.8
HG LEU 73 - HZ PHE 47 far 0 60 0 - 6.6-8.9
QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 6.9-7.6
QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 7.1-7.7
QD1 LEU 87 - HZ PHE 47 far 0 76 0 - 7.8-8.9
QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 9.9-11.1
HG LEU 73 - HZ PHE 347 far 0 60 0 - 9.9-11.7
Violated in 0 structures by 0.00 A.
Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 4.76 A increased from 3.81 A):
1 out of 6 assignments used, quality = 0.99:
HG LEU 87 + HZ PHE 347 OK 99 99 100 100 2.4-4.7 2.1/292=89, 1118/321=59...(10)
QB ARG 48 - HZ PHE 47 far 0 85 0 - 6.4-7.3
HG LEU 84 - HZ PHE 347 far 0 89 0 - 7.3-9.4
HG3 PRO 112 - HZ PHE 347 far 0 83 0 - 7.9-8.7
HG LEU 87 - HZ PHE 47 far 0 99 0 - 8.0-9.1
HG LEU 86 - HZ PHE 347 far 0 100 0 - 8.2-10.5
Violated in 1 structures by 0.00 A.
Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A):
1 out of 3 assignments used, quality = 0.99:
* HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.6 2.7=100
HB2 PHE 50 - QD PHE 47 far 12 81 15 - 3.6-5.0
QD ARG 46 - QD PHE 47 far 0 68 0 - 7.4-7.5
Violated in 0 structures by 0.00 A.
Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A):
1 out of 3 assignments used, quality = 0.93:
* HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.7 2.7=100
HB3 PHE 92 - QD PHE 347 far 0 100 0 - 6.9-7.3
HD3 ARG 66 - QD PHE 47 far 0 97 0 - 8.8-9.2
Violated in 0 structures by 0.00 A.
Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A):
0 out of 1 assignment used, quality = 0.00:
QB TYR 52 - QD PHE 47 far 0 93 0 - 9.5-10.1
Violated in 20 structures by 5.91 A.
Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A):
0 out of 1 assignment used, quality = 0.00:
HG2 PRO 112 - QD PHE 347 far 0 100 0 - 8.1-8.6
Violated in 20 structures by 4.12 A.
Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A):
1 out of 6 assignments used, quality = 0.98:
* HB2 LEU 68 + QD PHE 47 OK 98 99 100 98 2.0-3.4 3.2/306=54, 1.8/2523=49...(11)
QG GLU 90 - QD PHE 47 far 0 60 0 - 4.9-6.8
QG GLU 90 - QD PHE 347 far 0 60 0 - 5.7-8.6
QB GLN 71 - QD PHE 47 far 0 63 0 - 6.4-6.8
HB3 GLN 64 - QD PHE 47 far 0 63 0 - 6.4-8.4
QG GLU 53 - QD PHE 47 far 0 90 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A):
1 out of 7 assignments used, quality = 0.97:
* HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 3.2-4.7 315/2.2=77, 3.2/2404=67...(16)
HB3 LEU 86 - QD PHE 47 far 0 100 0 - 7.4-9.5
HB3 LEU 62 - QD PHE 47 far 0 71 0 - 8.4-9.1
HB3 LEU 89 - QD PHE 47 far 0 99 0 - 9.0-10.5
HB3 LEU 89 - QD PHE 347 far 0 99 0 - 9.6-10.0
HB3 LEU 86 - QD PHE 347 far 0 100 0 - 9.7-10.4
Violated in 3 structures by 0.07 A.
Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A):
1 out of 3 assignments used, quality = 1.00:
* QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 2.2-2.9 2404=88, 319/2.2=64...(15)
HG2 ARG 44 - QD PHE 47 poor 20 100 78 26 3.5-4.2 3.0/1837=25
Violated in 0 structures by 0.00 A.
Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 4.44 A increased from 3.95 A):
2 out of 8 assignments used, quality = 1.00:
QD1 LEU 65 + QD PHE 47 OK 97 100 98 100 4.0-5.0 2.1/2404=87, 2397/2.2=76...(14)
QD1 LEU 87 + QD PHE 347 OK 81 89 100 91 3.6-4.9 292/3.8=59, 318/2.2=37...(6)
QD2 LEU 45 - QD PHE 47 far 0 65 0 - 6.0-7.2
QD1 LEU 84 - QD PHE 347 far 0 89 0 - 7.3-7.6
QD1 LEU 87 - QD PHE 47 far 0 89 0 - 7.9-9.0
QD2 LEU 89 - QD PHE 347 far 0 85 0 - 8.6-9.4
QD2 LEU 89 - QD PHE 47 far 0 85 0 - 8.6-9.5
Violated in 0 structures by 0.00 A.
Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 4.23 A increased from 3.76 A):
2 out of 3 assignments used, quality = 1.00:
* HG LEU 65 + QD PHE 47 OK 96 98 98 100 3.0-4.7 2.1/2404=82, 3.0/302=61...(12)
QD2 LEU 68 + QD PHE 47 OK 95 100 95 100 4.3-4.9 2.1/306=83, 3.2/301=67...(14)
Violated in 0 structures by 0.00 A.
Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A):
1 out of 2 assignments used, quality = 0.78:
* QD1 LEU 68 + QD PHE 47 OK 78 78 100 99 2.9-3.6 3.2/301=54, 2.1/2530=44...(15)
Violated in 0 structures by 0.00 A.
Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A):
0 out of 4 assignments used, quality = 0.00:
QG ARG 66 - QD PHE 47 far 0 93 0 - 6.2-6.5
QB ALA 63 - QD PHE 47 far 0 63 0 - 8.1-8.9
QG ARG 74 - QD PHE 47 far 0 98 0 - 8.7-9.1
Violated in 20 structures by 2.23 A.
Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.72 A increased from 4.44 A):
1 out of 4 assignments used, quality = 0.83:
* HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.5=100
HB3 PHE 92 - QE PHE 347 far 0 100 0 - 5.4-5.7
HD3 ARG 66 - QE PHE 47 far 0 89 0 - 7.9-8.4
HB2 CYS 49 - QE PHE 47 far 0 68 0 - 8.7-9.7
Violated in 0 structures by 0.00 A.
Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.40 A):
1 out of 2 assignments used, quality = 0.92:
* HB2 PHE 47 + QE PHE 47 OK 92 93 100 98 4.4-4.5 4.5=94, ~101=45...(5)
HB2 PHE 50 - QE PHE 47 far 6 63 10 - 4.9-5.6
Violated in 5 structures by 0.01 A.
Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A):
0 out of 1 assignment used, quality = 0.00:
QB TYR 52 - QE PHE 47 far 0 65 0 - 9.1-9.7
Violated in 20 structures by 5.00 A.
Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A):
1 out of 2 assignments used, quality = 0.93:
HB3 CYS 69 + QE PHE 47 OK 93 93 100 99 2.4-2.7 1.8/312=72, 2549=50...(11)
HG2 PRO 112 - QE PHE 347 far 0 93 0 - 6.0-6.6
Violated in 0 structures by 0.00 A.
Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A):
1 out of 4 assignments used, quality = 0.99:
* HB2 CYS 69 + QE PHE 47 OK 99 100 100 99 2.8-4.0 1.8/311=78, 2547/2.2=50...(10)
HB3 PHE 50 - QE PHE 47 far 0 92 0 - 5.1-5.9
HD3 ARG 44 - QE PHE 47 far 0 98 0 - 5.9-7.5
HB2 CYS 69 - QE PHE 347 far 0 100 0 - 9.7-11.8
Violated in 0 structures by 0.00 A.
Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A):
0 out of 5 assignments used, quality = 0.00:
HB3 PRO 112 - QE PHE 347 far 0 100 0 - 5.7-6.0
QB ALA 61 - QE PHE 47 far 0 87 0 - 6.7-7.0
QB ARG 46 - QE PHE 47 far 0 95 0 - 7.3-7.5
HB2 LEU 93 - QE PHE 347 far 0 85 0 - 8.0-8.4
HB2 LEU 93 - QE PHE 47 far 0 85 0 - 9.9-10.8
Violated in 20 structures by 1.51 A.
Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A):
2 out of 7 assignments used, quality = 0.98:
QB GLN 91 + QE PHE 347 OK 96 100 100 96 2.1-2.6 3.4/98=42, 3217/2405=34...(10)
HB3 LEU 87 + QE PHE 347 OK 46 100 53 87 3.4-5.7 ~292=29, ~8274=27...(9)
HB3 LEU 87 - QE PHE 47 far 0 100 0 - 4.8-6.6
QB GLN 91 - QE PHE 47 far 0 100 0 - 8.4-9.5
HB3 MET 83 - QE PHE 347 far 0 78 0 - 9.2-10.0
HB3 MET 83 - QE PHE 47 far 0 78 0 - 9.2-10.7
Violated in 0 structures by 0.00 A.
Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A):
1 out of 7 assignments used, quality = 0.92:
* HB3 LEU 65 + QE PHE 47 OK 92 97 95 100 1.8-4.6 302/2.2=63, 3.2/319=62...(19)
HB3 LEU 62 - QE PHE 47 far 0 71 0 - 7.0-7.6
HB3 LEU 86 - QE PHE 47 far 0 100 0 - 7.2-9.3
HB3 LEU 89 - QE PHE 347 far 0 99 0 - 7.4-7.8
HB3 LEU 86 - QE PHE 347 far 0 100 0 - 7.9-8.8
HB3 LEU 89 - QE PHE 47 far 0 99 0 - 9.0-10.5
Violated in 3 structures by 0.09 A.
Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 4.23 A increased from 3.76 A):
1 out of 5 assignments used, quality = 0.60:
* HG LEU 65 + QE PHE 47 OK 60 60 100 100 1.7-4.3 2.1/319=85, 2.1/2397=71...(14)
QD2 LEU 68 - QE PHE 47 far 0 83 0 - 6.1-6.5
QD1 LEU 93 - QE PHE 347 far 0 93 0 - 8.3-8.6
QD1 LEU 93 - QE PHE 47 far 0 93 0 - 8.3-9.2
Violated in 2 structures by 0.01 A.
Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A):
2 out of 10 assignments used, quality = 0.99:
QD1 LEU 65 + QE PHE 47 OK 96 98 98 100 2.7-4.2 2.1/319=75, 2397=71...(15)
QD1 LEU 87 + QE PHE 347 OK 74 76 100 98 2.2-3.8 292/2.2=64, ~296=33...(17)
HG LEU 73 - QE PHE 47 far 0 60 0 - 5.4-7.5
QD1 LEU 84 - QE PHE 347 far 0 76 0 - 6.7-7.1
QD1 LEU 87 - QE PHE 47 far 0 76 0 - 6.7-8.0
QD2 LEU 89 - QE PHE 347 far 0 71 0 - 6.9-7.7
QD2 LEU 89 - QE PHE 47 far 0 71 0 - 8.7-9.7
QD1 LEU 84 - QE PHE 47 far 0 76 0 - 9.0-10.2
HG LEU 73 - QE PHE 347 far 0 60 0 - 9.6-11.2
Violated in 0 structures by 0.00 A.
Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A):
1 out of 3 assignments used, quality = 1.00:
* QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 1.8-2.2 2405=91, 2404/2.2=66...(16)
HG2 ARG 44 - QE PHE 47 far 0 100 0 - 5.0-6.0
Violated in 0 structures by 0.00 A.
Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A):
1 out of 2 assignments used, quality = 0.96:
* H HIS 51 + HD2 HIS 51 OK 96 100 100 97 2.3-2.8 782/4.0=60, 796/69=60...(4)
H THR 56 - HD2 HIS 51 far 0 100 0 - 9.5-10.5
Violated in 0 structures by 0.00 A.
Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A):
1 out of 2 assignments used, quality = 0.99:
H VAL 88 + HZ PHE 347 OK 99 99 100 100 3.5-4.3 2.9/88=84, 1121/8237=72...(11)
H GLU 113 - HZ PHE 347 far 0 73 0 - 9.7-10.4
Violated in 0 structures by 0.00 A.
Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A):
1 out of 1 assignment used, quality = 0.87:
* H ARG 48 + QD PHE 47 OK 87 87 100 100 2.9-3.8 4.7=98, 3.6/101=76...(9)
Violated in 0 structures by 0.00 A.
Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A):
1 out of 4 assignments used, quality = 1.00:
HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100
HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3
HZ3 TRP 72 - HH2 TRP 372 far 0 100 0 - 7.7-8.2
HE3 TRP 72 - HH2 TRP 372 far 0 97 0 - 10.0-10.5
Violated in 0 structures by 0.00 A.
Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A):
1 out of 3 assignments used, quality = 1.00:
* HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100
HH2 TRP 72 - HZ3 TRP 372 far 0 100 0 - 7.7-8.2
H GLU 67 - HZ3 TRP 72 far 0 96 0 - 9.2-9.9
Violated in 0 structures by 0.00 A.
Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 4.37 A increased from 3.50 A):
2 out of 5 assignments used, quality = 0.98:
* HH2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 4.3-4.3 4.3=100
QE PHE 47 + HE3 TRP 72 OK 43 87 100 49 3.9-4.8 318/209=21, 3090/8228=16...(5)
HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0
H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.3-9.0
HH2 TRP 72 - HE3 TRP 372 far 0 97 0 - 10.0-10.5
Violated in 0 structures by 0.00 A.
Peak 328 from c13ar.peaks (1.46, 6.82, 132.56 ppm; 4.39 A):
0 out of 3 assignments used, quality = 0.00:
QB ALA 55 - QD TYR 52 far 0 73 0 - 6.7-6.9
QB ALA 102 - QD TYR 352 far 0 97 0 - 8.8-9.3
HB3 LEU 118 - QD TYR 352 far 0 98 0 - 9.4-10.1
Violated in 20 structures by 2.13 A.
Peak 8116 from fc12no.peaks (2.19, 0.88, 12.75 ppm; 3.86 A):
0 out of 2 assignments used, quality = 0.00:
HG2 PRO 98 - QD1 ILE 100 far 0 100 0 - 6.0-6.3
HG3 PRO 58 - QD1 ILE 400 far 0 100 0 - 7.8-8.5
Violated in 20 structures by 2.16 A.
Peak 8117 from fc12no.peaks (2.28, 0.88, 12.75 ppm; 3.86 A):
3 out of 6 assignments used, quality = 1.00:
HG2 PRO 97 + QD1 ILE 100 OK 99 99 100 100 1.9-2.0 2.3/2728=77, 2.3/2731=72...(26)
QG GLU 54 + QD1 ILE 400 OK 84 94 100 89 3.0-3.8 3876=65, 2190/3485=42...(5)
HB VAL 119 + QD1 ILE 100 OK 78 99 88 90 3.1-5.9 3.0/2730=43, ~3953=39...(8)
QG GLU 125 - QD1 ILE 100 far 0 65 0 - 4.5-9.7
HG2 PRO 58 - QD1 ILE 400 far 0 90 0 - 6.4-7.2
QB GLN 107 - QD1 ILE 100 far 0 78 0 - 7.6-9.3
Violated in 0 structures by 0.00 A.
Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 4.01 A increased from 3.77 A):
2 out of 8 assignments used, quality = 0.96:
HB2 LEU 118 + HA ALA 115 OK 86 87 100 99 4.4-4.6 3.2/3942=62, 3.0/3888=61...(12)
QB GLU 114 + HA ALA 115 OK 69 72 100 96 3.8-3.8 3859/3.0=51, 1685/2.1=34...(11)
QB GLN 59 - HA ALA 416 far 0 65 0 - 5.9-6.4
QB GLU 114 - HA ALA 116 far 0 75 0 - 6.7-6.8
HB2 LEU 118 - HA ALA 116 far 0 90 0 - 7.0-7.4
HB2 GLU 60 - HA ALA 416 far 0 96 0 - 8.6-8.9
QG GLU 53 - HA ALA 416 far 0 90 0 - 9.1-9.3
QB GLN 59 - HA ALA 415 far 0 62 0 - 9.7-10.0
Violated in 0 structures by 0.00 A.
Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.80 A):
0 out of 2 assignments used, quality = 0.00:
HG2 GLN 101 - HA ALA 115 far 0 65 0 - 8.0-9.0
HG2 GLN 101 - HA ALA 116 far 0 67 0 - 9.6-10.2
Violated in 20 structures by 4.50 A.
Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.14 A):
3 out of 7 assignments used, quality = 1.00:
H GLN 59 + HA ALA 416 OK 99 100 100 99 4.2-4.6 840/2.1=70, 2178/3890=49...(11)
H ALA 116 + HA ALA 116 OK 86 86 100 100 2.8-2.9 2.9=100
H ALA 116 + HA ALA 115 OK 83 83 100 100 3.4-3.5 3.6=100
H GLN 59 - HA ALA 415 far 0 98 0 - 8.9-9.2
H GLN 101 - HA ALA 115 far 0 95 0 - 9.4-9.9
H LEU 89 - HA ALA 115 far 0 79 0 - 9.8-10.4
H GLN 101 - HA ALA 116 far 0 98 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.34 A):
2 out of 4 assignments used, quality = 1.00:
H LEU 118 + HA ALA 115 OK 97 97 100 100 3.2-3.4 586=93, 3921/3942=62...(10)
H LEU 118 + HA ALA 116 OK 93 99 100 94 4.1-4.8 574/3.6=80, 8239/3959=34...(4)
H GLU 114 - HA ALA 115 far 0 94 0 - 5.2-5.4
H GLU 114 - HA ALA 116 far 0 97 0 - 6.6-6.6
Violated in 0 structures by 0.00 A.
Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.73 A):
0 out of 4 assignments used, quality = 0.00:
HG LEU 73 - QE MET 83 far 0 95 0 - 5.4-8.0
HG LEU 73 - QE MET 383 far 0 95 0 - 7.7-10.0
Violated in 20 structures by 2.38 A.
Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 4.27 A increased from 3.60 A):
1 out of 4 assignments used, quality = 0.95:
HG3 LYS 80 + QE MET 83 OK 95 100 100 95 3.5-4.2 730/1639=69, 4.1/8126=56...(5)
?HB3 LEU 73 - QE MET 83 far 2 97 3 - 4.7-5.5
HG3 LYS 80 - QE MET 383 lone 0 100 23 0 3.6-6.8
Violated in 0 structures by 0.00 A.
Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.73 A increased from 3.51 A):
1 out of 5 assignments used, quality = 0.98:
HB2 MET 83 + QE MET 83 OK 98 98 100 100 2.8-3.6 2977=98, 3.0/1640=48...(6)
HB2 MET 83 - QE MET 383 far 0 98 0 - 4.8-5.9
HG3 GLU 81 - QE MET 83 far 0 98 0 - 5.0-6.4
HB VAL 77 - QE MET 83 far 0 83 0 - 6.0-6.7
HG3 GLU 81 - QE MET 383 far 0 98 0 - 8.8-10.0
Violated in 0 structures by 0.00 A.
Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.15 A):
1 out of 4 assignments used, quality = 0.78:
HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.0-2.2 3.4=100
HG2 MET 83 - QE MET 383 far 6 78 8 - 4.4-6.6
HB2 CYS 69 - QE MET 83 far 0 90 0 - 9.5-10.6
HB2 CYS 69 - QE MET 383 far 0 90 0 - 9.8-11.1
Violated in 0 structures by 0.00 A.
Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.74 A):
1 out of 2 assignments used, quality = 0.46:
HE3 LYS 80 + QE MET 83 OK 46 63 100 73 1.9-3.4 4.1/8123=37, 731/8127=24...(6)
HE3 LYS 80 - QE MET 383 poor 16 63 25 - 3.8-6.4
Violated in 0 structures by 0.00 A.
Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.10 A):
1 out of 5 assignments used, quality = 0.82:
HA LYS 80 + QE MET 83 OK 82 100 100 82 2.0-3.0 730/8123=26, 3.0/1650=22...(9)
HA LYS 80 - QE MET 383 far 0 100 0 - 4.4-5.4
HA LEU 84 - QE MET 83 far 0 71 0 - 6.6-7.2
HA LEU 84 - QE MET 383 far 0 71 0 - 7.6-8.3
HA ARG 66 - QE MET 383 far 0 96 0 - 9.9-11.5
Violated in 0 structures by 0.00 A.
Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.14 A):
0 out of 3 assignments used, quality = 0.00:
H LEU 73 - QE MET 83 far 0 81 0 - 7.1-7.9
H LEU 73 - QE MET 383 far 0 81 0 - 9.5-10.5
H ARG 70 - QE MET 83 far 0 98 0 - 9.7-10.4
Violated in 20 structures by 3.20 A.
Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.26 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 4.27 A increased from 3.79 A):
1 out of 2 assignments used, quality = 0.99:
HA MET 83 + QE MET 83 OK 99 100 100 99 3.6-4.3 3.0/2977=72, 3.0/1648=71...(7)
HA MET 83 - QE MET 383 far 0 100 0 - 6.6-7.8
Violated in 0 structures by 0.00 A.
Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.21 A):
0 out of 2 assignments used, quality = 0.00:
QE PHE 50 - HA GLU 60 far 0 76 0 - 6.7-7.1
QE PHE 50 - HA GLU 67 far 0 65 0 - 7.8-9.9
Violated in 20 structures by 2.53 A.
Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.07 A):
0 out of 1 assignment used, quality = 0.00:
H GLU 53 - HA GLU 60 far 0 60 0 - 8.4-8.6
Violated in 20 structures by 4.46 A.
Peak 8133 from fc12no.peaks (6.91, 1.24, 18.25 ppm; 3.84 A):
3 out of 5 assignments used, quality = 1.00:
HE22 GLN 59 + QB ALA 416 OK 98 98 100 100 1.8-2.1 856=95, 1.7/850=76...(15)
QD PHE 92 + QB ALA 116 OK 93 95 100 97 4.0-4.4 2.2/1657=59, 3.8/176=40...(12)
HZ PHE 92 + QB ALA 116 OK 93 93 100 100 3.0-3.6 176=79, 117/2.1=73...(10)
H LEU 96 - QB ALA 116 far 0 60 0 - 8.3-8.8
HE22 GLN 107 - QB ALA 116 far 0 99 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 8134 from fc12no.peaks (7.67, 1.24, 18.25 ppm; 4.00 A):
0 out of 2 assignments used, quality = 0.00:
H LEU 122 - QB ALA 116 far 0 62 0 - 7.7-8.1
HE21 GLN 64 - QB ALA 416 far 0 80 0 - 8.3-9.2
Violated in 20 structures by 3.45 A.
Peak 8135 from fc12no.peaks (8.50, 1.24, 18.25 ppm; 3.60 A):
2 out of 3 assignments used, quality = 1.00:
H GLN 59 + QB ALA 416 OK 99 99 100 100 2.5-2.9 840=63, 836/1621=46...(15)
H ALA 116 + QB ALA 116 OK 96 96 100 100 2.0-2.2 3.0=100
H LEU 89 - QB ALA 116 far 0 94 0 - 8.1-8.4
Violated in 0 structures by 0.00 A.
Peak 8137 from fc12no.peaks (2.12, 1.24, 18.25 ppm; 3.94 A increased from 3.15 A):
2 out of 7 assignments used, quality = 0.98:
QB GLN 59 + QB ALA 416 OK 97 98 100 99 3.7-3.9 2.5/1622=67, 837/840=54...(9)
HB2 PRO 112 + QB ALA 116 OK 42 80 63 83 4.3-4.7 8265/8301=47...(6)
QB GLU 114 - QB ALA 116 far 0 99 0 - 5.3-5.5
HB2 GLU 60 - QB ALA 416 far 0 99 0 - 6.6-6.8
HG2 PRO 109 - QB ALA 116 far 0 94 0 - 6.8-7.8
HB2 LEU 118 - QB ALA 116 far 0 100 0 - 7.3-7.4
QB GLU 85 - QB ALA 116 far 0 100 0 - 7.9-8.4
Violated in 0 structures by 0.00 A.
Peak 8138 from fc12no.peaks (2.36, 1.24, 18.25 ppm; 3.33 A):
0 out of 2 assignments used, quality = 0.00:
HG3 GLU 60 - QB ALA 416 far 0 99 0 - 8.0-8.3
HG2 GLN 101 - QB ALA 116 far 0 93 0 - 9.6-10.1
Violated in 20 structures by 4.47 A.
Peak 8139 from fc12no.peaks (1.34, 1.24, 18.25 ppm; 3.68 A):
0 out of 3 assignments used, quality = 0.00:
HB3 LEU 62 - QB ALA 416 far 0 75 0 - 4.5-4.8
HB3 LEU 89 - QB ALA 116 far 0 100 0 - 7.1-7.4
HB3 LEU 65 - QB ALA 416 far 0 95 0 - 7.8-8.3
Violated in 20 structures by 0.94 A.
Peak 8140 from fc12no.peaks (0.53, 1.24, 18.25 ppm; 3.02 A):
0 out of 1 assignment used, quality = 0.00:
QD1 LEU 96 - QB ALA 116 far 0 93 0 - 5.2-5.7
Violated in 20 structures by 2.47 A.
Peak 8141 from fc12no.peaks (0.34, 1.24, 18.25 ppm; 3.41 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.68 A increased from 4.16 A):
1 out of 5 assignments used, quality = 0.87:
HB2 LEU 65 + QB ALA 61 OK 87 89 100 98 3.7-4.5 3.2/1598=77, 3.2/1597=64...(6)
HB2 GLU 53 - QB ALA 61 far 0 97 0 - 5.4-5.9
QB ARG 123 - QB ALA 361 far 0 97 0 - 7.8-9.4
HG LEU 118 - QB ALA 361 far 0 60 0 - 9.4-9.7
HB VAL 104 - QB ALA 361 far 0 100 0 - 9.5-9.9
Violated in 0 structures by 0.00 A.
Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.40 A):
0 out of 1 assignment used, quality = 0.00:
HG13 ILE 100 - QB ALA 361 far 0 85 0 - 9.9-10.8
Violated in 20 structures by 6.11 A.
Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.81 A increased from 4.27 A):
2 out of 3 assignments used, quality = 0.99:
QG2 VAL 119 + QB ALA 361 OK 96 100 98 98 5.0-5.3 238/233=77, 250/244=68...(5)
HG LEU 65 + QB ALA 61 OK 84 99 85 100 3.7-5.7 2.1/1598=93, 2.1/1597=79...(8)
QD2 LEU 68 - QB ALA 61 far 0 90 0 - 7.6-8.2
Violated in 2 structures by 0.01 A.
Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.99 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.05 A):
1 out of 4 assignments used, quality = 0.83:
H ALA 61 + QB ALA 61 OK 83 83 100 100 2.1-2.1 3.1=100
H GLU 114 - QB ALA 361 far 0 83 0 - 9.3-9.5
H LEU 118 - QB ALA 361 far 0 73 0 - 9.4-9.8
H ARG 123 - QB ALA 361 far 0 100 0 - 9.8-10.5
Violated in 0 structures by 0.00 A.
Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 3.93 A):
1 out of 3 assignments used, quality = 0.78:
HB THR 56 + QB ALA 55 OK 78 83 100 95 3.7-3.8 3.0/2106=52, 4.0/1707=52...(7)
HA ALA 61 - QB ALA 55 far 0 99 0 - 7.9-8.3
HA ARG 123 - QB ALA 355 far 0 90 0 - 9.6-10.7
Violated in 0 structures by 0.00 A.
Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.60 A):
1 out of 1 assignment used, quality = 0.90:
H GLY 57 + QB ALA 55 OK 90 90 100 100 4.2-4.3 826=90, 2124/2.1=69...(9)
Violated in 0 structures by 0.00 A.
Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal):
1 out of 1 assignment used, quality = 0.76:
QB ALA 55 + QB ALA 55 OK 76 76 - 100
Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.67 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.29 A):
0 out of 2 assignments used, quality = 0.00:
HB2 ASP 120 - HA GLU 113 far 0 86 0 - 7.4-8.1
QD ARG 48 - HA ARG 66 far 0 42 0 - 7.7-10.7
Violated in 20 structures by 2.30 A.
Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.86 A):
0 out of 2 assignments used, quality = 0.00:
QD1 LEU 96 - HA GLU 113 far 0 100 0 - 7.8-8.3
Violated in 20 structures by 3.62 A.
Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.46 A increased from 4.20 A):
1 out of 4 assignments used, quality = 0.99:
QD2 LEU 62 + HA GLU 413 OK 99 99 100 100 3.8-4.3 2.1/3837=84...(17)
QD2 LEU 62 - HA ARG 66 far 7 55 13 - 4.7-5.9
QD1 LEU 73 - HA ARG 66 far 6 51 13 - 4.9-6.6
QD1 LEU 73 - HA ARG 366 far 0 51 0 - 8.9-10.9
Violated in 0 structures by 0.00 A.
Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.43 A):
1 out of 4 assignments used, quality = 0.45:
H CYS 69 + HA ARG 66 OK 45 47 100 97 3.4-4.0 8235/8234=71...(7)
H LEU 65 - HA ARG 66 far 0 33 0 - 5.2-5.4
H GLU 60 - HA GLU 413 far 0 70 0 - 7.8-8.2
H LEU 65 - HA GLU 413 far 0 70 0 - 9.4-9.8
Violated in 0 structures by 0.00 A.
Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.99 A):
1 out of 3 assignments used, quality = 0.88:
HG3 GLU 76 + QG2 VAL 77 OK 88 89 100 99 3.0-4.0 ~2779=60, 2.5/1731=59...(10)
HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 7.4-9.0
HB2 PRO 38 - QG2 VAL 77 far 0 100 0 - 9.9-11.2
Violated in 0 structures by 0.00 A.
Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.12 A):
1 out of 1 assignment used, quality = 1.00:
H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.9-2.1 3.9=100
Violated in 0 structures by 0.00 A.
Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.82 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 4.01 A):
1 out of 3 assignments used, quality = 0.93:
H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.2 3.0=100
HE21 GLN 101 - QB ALA 95 far 2 81 3 - 4.6-4.8
H GLY 57 - QB ALA 395 far 0 90 0 - 8.3-8.5
Violated in 0 structures by 0.00 A.
Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 3.98 A):
1 out of 3 assignments used, quality = 0.99:
HA TYR 52 + QB ALA 395 OK 99 100 100 99 2.7-3.0 2.5/1713=71, 2.9/1727=65...(8)
HD2 PRO 58 - QB ALA 395 far 0 97 0 - 8.0-8.3
HA GLN 64 - QB ALA 395 far 0 87 0 - 9.2-9.7
Violated in 0 structures by 0.00 A.
Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.69 A increased from 4.41 A):
2 out of 6 assignments used, quality = 1.00:
HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.4-4.5 4.8=92, 3.5/1111=86...(10)
HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.9-5.0 4.8=92, 3.5/1111=86...(11)
HA LEU 62 - QB ALA 395 far 0 100 0 - 6.5-6.9
HA ARG 66 - QB ALA 395 far 0 90 0 - 8.6-9.8
HD3 PRO 112 - QB ALA 95 far 0 78 0 - 9.1-9.9
HA GLU 113 - QB ALA 95 far 0 93 0 - 9.6-10.1
Violated in 0 structures by 0.00 A.
Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.05 A):
1 out of 3 assignments used, quality = 0.96:
QD1 LEU 65 + QB ALA 395 OK 96 97 100 99 3.3-3.9 2.1/8295=74, 284/278=65...(8)
QD2 LEU 89 - QB ALA 95 far 0 65 0 - 6.1-7.0
QD1 LEU 87 - QB ALA 95 far 0 71 0 - 7.8-8.8
Violated in 0 structures by 0.00 A.
Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.58 A):
1 out of 1 assignment used, quality = 0.99:
QD2 LEU 65 + QB ALA 395 OK 99 99 100 100 3.4-3.7 8295=100, 2.1/1712=89...(12)
Violated in 0 structures by 0.00 A.
Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.48 A):
0 out of 1 assignment used, quality = 0.00:
QD1 LEU 68 - QB ALA 395 far 0 92 0 - 6.3-6.8
Violated in 20 structures by 2.04 A.
Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.42 A):
0 out of 7 assignments used, quality = 0.00:
HB2 LEU 65 - QB ALA 395 far 0 100 0 - 5.8-6.5
HB2 LEU 93 - QB ALA 95 far 0 85 0 - 5.8-6.1
HB2 GLU 53 - QB ALA 395 far 0 73 0 - 7.4-7.6
HB3 GLN 101 - QB ALA 95 far 0 100 0 - 7.8-8.1
QB ARG 123 - QB ALA 95 far 0 73 0 - 8.6-10.3
HB VAL 104 - QB ALA 95 far 0 90 0 - 8.6-9.0
QB ARG 46 - QB ALA 395 far 0 71 0 - 8.7-9.3
Violated in 20 structures by 0.73 A.
Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.55 A):
0 out of 3 assignments used, quality = 0.00:
HB VAL 88 - QB ALA 95 far 0 100 0 - 7.7-9.1
HG3 GLU 60 - QB ALA 395 far 0 68 0 - 8.2-9.0
QG GLU 99 - QB ALA 95 far 0 97 0 - 8.6-10.0
Violated in 20 structures by 2.79 A.
Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.67 A):
0 out of 1 assignment used, quality = 0.00:
HG2 GLN 64 - QB ALA 395 far 0 99 0 - 7.2-8.0
Violated in 20 structures by 3.84 A.
Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 4.50 A increased from 3.79 A):
1 out of 4 assignments used, quality = 0.98:
HB3 HIS 51 + QB ALA 395 OK 98 99 100 100 3.9-4.4 3.0/1718=77, 2046=75...(6)
QD ARG 48 - QB ALA 395 far 0 71 0 - 6.5-8.3
HB3 CYS 49 - QB ALA 395 far 0 89 0 - 7.9-8.4
QD ARG 48 - QB ALA 95 far 0 71 0 - 9.0-11.3
Violated in 0 structures by 0.00 A.
Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.45 A):
2 out of 4 assignments used, quality = 0.88:
HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 2.0-3.1 3.2=100
QD1 LEU 118 + QD2 LEU 96 OK 22 99 58 39 4.8-5.6 1313/3351=21...(3)
QD1 LEU 93 - QD2 LEU 96 far 0 100 0 - 5.5-6.3
QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 6.4-7.2
Violated in 0 structures by 0.00 A.
Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.37 A):
2 out of 9 assignments used, quality = 0.98:
HB3 PRO 58 + QD2 LEU 396 OK 93 94 100 99 3.1-3.6 2140/1753=58, 170/183=56...(8)
HG3 PRO 97 + QD2 LEU 96 OK 71 95 75 100 4.5-5.3 2.3/1751=84, 2.3/3327=79...(14)
HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 6.7-8.3
HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 7.0-8.1
QB GLN 59 - QD2 LEU 396 far 0 78 0 - 7.7-8.2
QB GLU 114 - QD2 LEU 96 far 0 68 0 - 8.0-8.7
QB GLN 105 - QD2 LEU 96 far 0 99 0 - 8.1-8.8
HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 8.7-12.6
HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 9.4-9.5
Violated in 0 structures by 0.00 A.
Peak 8179 from fc12no.peaks (2.77, -0.07, 21.49 ppm; 4.21 A):
1 out of 1 assignment used, quality = 0.93:
QB TYR 52 + QD2 LEU 396 OK 93 93 100 100 1.9-3.0 2.3/252=87, 2060=70...(14)
Violated in 0 structures by 0.00 A.
Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.18 A):
1 out of 3 assignments used, quality = 0.98:
HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.8-2.7 4.1=100
HA GLU 90 - QD2 LEU 96 far 0 82 0 - 7.3-8.8
HA GLU 114 - QD2 LEU 96 far 0 57 0 - 9.0-9.7
Violated in 0 structures by 0.00 A.
Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.52 A):
1 out of 10 assignments used, quality = 0.96:
HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 2.4-3.4 3413=95, 1.8/3327=89...(22)
HA GLU 54 - QD2 LEU 396 far 0 73 0 - 5.4-6.1
HD3 PRO 58 - QD2 LEU 396 far 0 98 0 - 5.8-6.6
HA3 GLY 94 - QD2 LEU 96 far 0 84 0 - 5.8-7.3
HA VAL 104 - QD2 LEU 96 far 0 97 0 - 6.4-7.5
HA LEU 62 - QD2 LEU 396 far 0 68 0 - 7.0-7.8
HD3 PRO 98 - QD2 LEU 96 far 0 62 0 - 7.7-7.9
HA GLU 113 - QD2 LEU 96 far 0 98 0 - 7.8-8.3
HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 8.9-10.0
HA ARG 48 - QD2 LEU 396 far 0 65 0 - 9.4-11.2
Violated in 0 structures by 0.00 A.
Peak 8185 from fc12no.peaks (3.25, -0.64, 21.81 ppm; 4.34 A):
1 out of 5 assignments used, quality = 0.84:
HA LEU 73 + QD2 LEU 73 OK 84 84 100 100 2.1-2.6 4.1=100
HB2 PHE 47 - QD2 LEU 73 far 0 84 0 - 5.7-7.4
HD2 ARG 70 - QD2 LEU 73 far 0 68 0 - 7.6-8.5
HA LEU 73 - QD2 LEU 373 far 0 84 0 - 7.9-9.2
QD ARG 46 - QD2 LEU 73 far 0 100 0 - 9.7-10.8
Violated in 0 structures by 0.00 A.
Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.26 A):
2 out of 8 assignments used, quality = 0.99:
HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100
HG2 PRO 58 + QG2 VAL 419 OK 82 83 100 99 1.8-2.8 2.3/1760=44, 2.3/1758=44...(14)
QG GLU 54 - QG2 VAL 419 far 2 89 3 - 3.7-5.3
HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 5.0-6.9
QB GLN 107 - QG2 VAL 119 far 0 87 0 - 6.7-7.7
QG GLU 125 - QG2 VAL 119 far 0 76 0 - 7.6-10.6
HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 9.4-11.1
HB2 LEU 89 - QG2 VAL 119 far 0 92 0 - 10.0-11.2
Violated in 0 structures by 0.00 A.
Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.51 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 4.53 A):
1 out of 2 assignments used, quality = 0.76:
H LEU 118 + QG2 VAL 119 OK 76 92 85 97 3.9-5.8 8239/2.1=81, 531/3979=74...(5)
H GLU 114 - QG2 VAL 119 far 0 85 0 - 7.3-9.1
Violated in 4 structures by 0.24 A.
Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.65 A):
1 out of 2 assignments used, quality = 1.00:
H ASP 120 + QG2 VAL 119 OK 100 100 100 100 2.0-3.1 4.3=100
H ALA 55 - QG2 VAL 419 far 0 98 0 - 7.0-8.4
Violated in 0 structures by 0.00 A.
Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.33 A):
0 out of 4 assignments used, quality = 0.00:
QD1 LEU 96 - QG1 VAL 88 far 0 87 0 - 6.8-7.2
Violated in 20 structures by 3.21 A.
Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.84 A):
1 out of 5 assignments used, quality = 0.99:
HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.1-2.5 3.2=100
HA SER 79 - QG1 VAL 77 far 0 94 0 - 6.5-7.7
HA PHE 47 - QG1 VAL 388 far 0 100 0 - 6.6-7.3
HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 7.5-9.2
HA PRO 109 - QG1 VAL 88 far 0 57 0 - 9.9-10.4
Violated in 0 structures by 0.00 A.
Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.78 A):
0 out of 3 assignments used, quality = 0.00:
H CYS 69 - QG1 VAL 388 far 0 99 0 - 5.0-5.6
H GLY 39 - QG1 VAL 77 far 0 90 0 - 8.1-9.3
H GLU 60 - QG1 VAL 388 far 0 90 0 - 8.5-8.9
Violated in 20 structures by 1.50 A.
Peak 8196 from fc12no.peaks (0.28, 0.90, 21.81 ppm; 3.04 A):
1 out of 7 assignments used, quality = 0.99:
QD2 LEU 62 + QG1 VAL 388 OK 99 100 100 100 1.8-2.4 8207=89, 2.1/8300=50...(22)
QD1 LEU 73 - QG1 VAL 388 far 0 100 0 - 5.8-7.0
QD1 LEU 73 - QG1 VAL 88 far 0 100 0 - 8.0-9.1
QD1 LEU 73 - QG1 VAL 77 far 0 100 0 - 8.6-9.2
Violated in 0 structures by 0.00 A.
Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.69 A):
1 out of 7 assignments used, quality = 0.94:
HB3 LEU 62 + QG1 VAL 388 OK 94 99 100 95 3.1-3.7 3.2/8196=64, 3.2/8300=54...(7)
HB3 LEU 89 - QG1 VAL 88 poor 15 67 35 63 3.6-4.6 4.0/3166=41, 4.6/8205=27...(4)
HG3 GLN 91 - QG1 VAL 88 far 0 62 0 - 5.4-6.0
QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 8.6-9.1
Violated in 3 structures by 0.01 A.
Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 4.45 A increased from 3.75 A):
1 out of 7 assignments used, quality = 0.84:
QG ARG 66 + QG1 VAL 388 OK 84 84 100 100 4.0-4.5 2.1/3147=96, 8230/2.1=78...(17)
QG ARG 74 - QG1 VAL 77 lone 4 93 23 20 4.5-5.4 ~2775=19
QB ALA 63 - QG1 VAL 388 far 0 75 0 - 6.0-6.3
HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 9.1-10.2
Violated in 3 structures by 0.01 A.
Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.38 A):
1 out of 5 assignments used, quality = 0.91:
QB ARG 66 + QG1 VAL 388 OK 91 91 100 100 2.5-3.3 2426=62, 2425/2.1=52...(20)
QB ALA 61 - QG1 VAL 388 far 0 88 0 - 4.9-5.4
HB2 LYS 80 - QG1 VAL 377 far 0 100 0 - 7.3-9.1
HG LEU 96 - QG1 VAL 88 far 0 100 0 - 7.7-9.7
HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 7.8-8.1
Violated in 0 structures by 0.00 A.
Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.51 A):
2 out of 7 assignments used, quality = 0.77:
HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100
HG3 GLU 76 + QG1 VAL 77 OK 47 98 53 91 2.5-5.5 2753/2.1=31, 2755/3.9=29...(8)
HB2 LEU 89 - QG1 VAL 88 far 0 65 0 - 4.1-5.0
HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 6.3-7.3
HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 8.0-11.1
HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 8.6-9.2
HB VAL 119 - QG1 VAL 88 far 0 75 0 - 9.2-10.6
Violated in 0 structures by 0.00 A.
Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.07 A):
0 out of 3 assignments used, quality = 0.00:
HA CYS 69 - QG1 VAL 388 far 0 70 0 - 6.4-6.9
HD3 ARG 70 - QG1 VAL 77 far 0 76 0 - 7.3-8.8
HD3 ARG 70 - QG1 VAL 388 far 0 75 0 - 9.5-10.8
Violated in 20 structures by 2.24 A.
Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.27 A):
3 out of 8 assignments used, quality = 1.00:
HA ARG 66 + QG1 VAL 388 OK 100 100 100 100 2.6-3.6 8234/2.1=70, 2.5/3147=60...(18)
HD3 PRO 112 + QG1 VAL 88 OK 88 99 90 99 2.9-3.9 2.3/3777=53, 3.0/3796=41...(15)
HA LEU 62 + QG1 VAL 388 OK 82 86 100 96 2.8-3.2 779/8196=45, 3.0/8197=38...(13)
HA GLU 113 - QG1 VAL 88 far 0 100 0 - 5.6-6.0
HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 8.2-8.7
HA LYS 80 - QG1 VAL 377 far 0 98 0 - 8.7-9.9
HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 9.0-9.6
HA LYS 80 - QG1 VAL 77 far 0 98 0 - 9.3-10.3
Violated in 0 structures by 0.00 A.
Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.94 A increased from 4.16 A):
1 out of 4 assignments used, quality = 0.92:
H GLU 90 + QG1 VAL 88 OK 92 94 100 98 4.6-5.0 404/4.2=67, 403/1159=64...(6)
H ALA 63 - QG1 VAL 388 far 7 99 8 - 5.5-5.8
H HIS 51 - QG1 VAL 388 far 0 98 0 - 8.6-9.6
H ALA 117 - QG1 VAL 88 far 0 67 0 - 8.9-9.2
Violated in 4 structures by 0.01 A.
Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.31 A):
0 out of 1 assignment used, quality = 0.00:
H LEU 84 - QG1 VAL 88 far 0 62 0 - 7.1-7.7
Violated in 20 structures by 3.26 A.
Peak 8207 from fc12no.peaks (0.92, 0.28, 24.07 ppm; 3.08 A):
1 out of 7 assignments used, quality = 0.95:
QG1 VAL 88 + QD2 LEU 362 OK 95 96 100 100 1.8-2.4 8196=92, 8300/2.1=56...(22)
QD1 LEU 93 - QD2 LEU 362 far 0 87 0 - 5.9-6.3
QD1 LEU 118 - QD2 LEU 362 far 0 92 0 - 6.9-7.3
QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 7.1-7.6
QD2 LEU 86 - QD2 LEU 362 far 0 62 0 - 7.1-7.7
QG2 ILE 100 - QD2 LEU 362 far 0 86 0 - 7.2-7.5
HB3 LEU 96 - QD2 LEU 362 far 0 100 0 - 8.1-8.8
Violated in 0 structures by 0.00 A.
Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.65 A increased from 3.44 A):
1 out of 3 assignments used, quality = 0.64:
QB ALA 116 + QD2 LEU 362 OK 64 64 100 100 3.0-3.6 1618=65, 1619/2.1=54...(19)
QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 6.8-7.2
HG3 GLN 91 - QD2 LEU 362 far 0 99 0 - 7.1-7.6
Violated in 0 structures by 0.00 A.
Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.64 A):
1 out of 4 assignments used, quality = 0.85:
QB ALA 61 + QD2 LEU 62 OK 85 86 100 99 3.1-3.4 8145/8215=48, 1595=46...(14)
QB ARG 66 - QD2 LEU 62 poor 19 92 25 84 3.6-4.8 8199/8196=59, 941/948=34...(7)
HG LEU 96 - QD2 LEU 362 far 0 100 0 - 5.9-7.6
HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 6.8-7.1
Violated in 0 structures by 0.00 A.
Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.53 A):
1 out of 8 assignments used, quality = 0.96:
HB2 PRO 112 + QD2 LEU 362 OK 96 96 100 100 1.7-1.7 3752=69, 1.8/8266=55...(28)
QB GLU 85 - QD2 LEU 362 far 0 91 0 - 5.6-6.5
QB GLN 59 - QD2 LEU 62 far 0 100 0 - 5.7-6.1
QB GLU 114 - QD2 LEU 362 far 0 99 0 - 6.4-6.9
HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 7.0-7.5
QB GLU 67 - QD2 LEU 62 far 0 92 0 - 7.3-7.8
HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 7.3-7.8
HB2 LEU 118 - QD2 LEU 362 far 0 93 0 - 10.0-10.5
Violated in 0 structures by 0.00 A.
Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.62 A increased from 4.10 A):
1 out of 5 assignments used, quality = 0.96:
HG2 GLU 113 + QD2 LEU 362 OK 96 96 100 100 4.1-4.6 3833=67, 3832/2.1=66...(10)
HG3 GLN 59 - QD2 LEU 62 far 0 99 0 - 6.2-7.5
HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 6.5-7.5
QB GLU 90 - QD2 LEU 362 far 0 89 0 - 6.9-7.6
QG GLN 82 - QD2 LEU 362 far 0 96 0 - 9.5-10.9
Violated in 0 structures by 0.00 A.
Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.05 A):
1 out of 3 assignments used, quality = 0.64:
HB3 PHE 92 + QD2 LEU 362 OK 64 64 100 100 1.8-2.0 2.7/147=69, 1.8/3238=54...(16)
HD3 ARG 66 - QD2 LEU 62 far 0 92 0 - 5.5-7.1
HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 8.6-9.8
Violated in 0 structures by 0.00 A.
Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 4.34 A increased from 3.48 A):
2 out of 10 assignments used, quality = 0.93:
HD3 PRO 112 + QD2 LEU 362 OK 81 81 100 100 4.6-4.8 2.3/8268=77, 3.0/8210=77...(18)
HA GLU 113 + QD2 LEU 362 OK 61 62 100 100 3.8-4.3 1623/1618=67, 3836=62...(15)
HA ARG 66 - QD2 LEU 62 far 7 67 10 - 4.7-5.9
HD3 PRO 58 - QD2 LEU 62 far 0 96 0 - 7.0-7.7
HA ARG 48 - QD2 LEU 62 far 0 98 0 - 8.7-9.3
HA GLU 54 - QD2 LEU 62 far 0 99 0 - 8.9-9.6
HD2 PRO 97 - QD2 LEU 362 far 0 98 0 - 9.1-9.6
HA2 GLY 110 - QD2 LEU 362 far 0 98 0 - 9.4-9.6
HA GLU 81 - QD2 LEU 362 far 0 98 0 - 9.7-10.7
HA VAL 104 - QD2 LEU 362 far 0 59 0 - 9.8-10.3
Violated in 0 structures by 0.00 A.
Peak 8214 from fc12no.peaks (3.94, 0.28, 24.07 ppm; 4.07 A increased from 3.42 A):
2 out of 7 assignments used, quality = 0.96:
HA LEU 89 + QD2 LEU 362 OK 94 98 100 95 3.2-3.9 3177=64, 3.0/1133=38...(6)
HA GLN 59 + QD2 LEU 62 OK 37 93 40 100 4.3-4.8 2196/2.1=69, 2198/3.2=58...(17)
HA ALA 116 - QD2 LEU 362 far 15 86 18 - 4.6-5.3
HA LEU 65 - QD2 LEU 62 far 0 70 0 - 5.3-5.8
HA ALA 115 - QD2 LEU 362 far 0 99 0 - 6.6-7.0
HA GLN 91 - QD2 LEU 362 far 0 64 0 - 6.6-6.9
HA GLN 82 - QD2 LEU 362 far 0 96 0 - 9.1-10.0
Violated in 0 structures by 0.00 A.
Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 5.25 A increased from 4.42 A):
2 out of 3 assignments used, quality = 0.98:
H ALA 61 + QD2 LEU 62 OK 94 95 100 100 4.8-5.1 177/888=87, 1669/1595=80...(6)
H GLU 114 + QD2 LEU 362 OK 61 62 100 98 5.4-5.7 3.5/3836=76, 4.5/2316=59...(8)
H GLY 94 - QD2 LEU 362 far 0 67 0 - 6.5-6.9
Violated in 0 structures by 0.00 A.
Peak 8218 from fc12no.peaks (8.49, 0.28, 24.07 ppm; 4.83 A increased from 4.29 A):
2 out of 4 assignments used, quality = 0.95:
H ALA 116 + QD2 LEU 362 OK 79 79 100 100 4.3-4.9 3.0/8208=85, 977=70...(14)
H LEU 89 + QD2 LEU 362 OK 74 75 100 100 4.8-5.3 4.2/8196=77, 3.0/3177=67...(10)
H GLN 59 - QD2 LEU 62 far 10 99 10 - 5.4-6.0
H LEU 68 - QD2 LEU 62 far 0 62 0 - 7.2-7.8
Violated in 0 structures by 0.00 A.
Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.55 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.85 A):
2 out of 11 assignments used, quality = 0.99:
HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100
HG LEU 87 + QD2 LEU 387 OK 87 90 100 97 3.4-4.2 347/847=50, 3127=43...(16)
HG LEU 84 - QD2 LEU 87 far 0 99 0 - 4.5-6.5
HG LEU 86 - QD2 LEU 387 far 0 85 0 - 4.7-6.1
HG LEU 86 - QD2 LEU 87 far 0 85 0 - 5.5-7.6
HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 5.8-7.1
HG LEU 84 - QD2 LEU 387 far 0 99 0 - 7.0-8.0
HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 8.7-9.8
HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 8.7-9.5
HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 8.8-9.3
HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 9.2-9.8
Violated in 0 structures by 0.00 A.
Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.59 A):
0 out of 3 assignments used, quality = 0.00:
HG2 GLU 85 - QD2 LEU 87 far 0 66 0 - 7.1-8.4
HG2 GLU 85 - QD2 LEU 387 far 0 66 0 - 8.9-9.4
HG2 GLU 67 - QD2 LEU 387 far 0 96 0 - 9.4-10.2
Violated in 20 structures by 2.59 A.
Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.17 A):
0 out of 9 assignments used, quality = 0.00:
HA ARG 66 - QD2 LEU 387 far 0 98 0 - 6.0-6.5
HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 7.2-7.9
HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 7.6-8.0
HA LYS 80 - QD2 LEU 87 far 0 99 0 - 7.8-9.3
HA LYS 80 - QD2 LEU 387 far 0 99 0 - 8.5-9.9
HA ARG 66 - QD2 LEU 87 far 0 98 0 - 8.5-9.0
HA2 GLY 110 - QD2 LEU 387 far 0 66 0 - 9.6-10.7
HA LEU 62 - QD2 LEU 387 far 0 94 0 - 9.6-10.0
HA3 GLY 94 - QD2 LEU 87 far 0 99 0 - 9.8-11.0
Violated in 20 structures by 1.34 A.
Peak 8229 from fc12no.peaks (0.80, 0.99, 24.39 ppm; 3.33 A increased from 3.13 A):
1 out of 9 assignments used, quality = 0.95:
HG LEU 73 + QD2 LEU 387 OK 95 95 100 100 2.8-3.7 2.1/8280=59, 2.1/8187=41...(18)
HG LEU 73 - QD2 LEU 87 far 0 95 0 - 5.2-6.9
QD1 LEU 89 - QD2 LEU 387 far 0 93 0 - 5.7-7.0
QD1 LEU 89 - QD2 LEU 87 far 0 93 0 - 7.0-7.9
QD1 LEU 45 - QD2 LEU 387 far 0 87 0 - 8.7-10.8
QD2 LEU 93 - QD2 LEU 387 far 0 99 0 - 9.1-10.6
QD2 LEU 93 - QD2 LEU 87 far 0 99 0 - 9.6-10.9
Violated in 1 structures by 0.02 A.
Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 4.25 A increased from 3.77 A):
1 out of 5 assignments used, quality = 0.93:
QG ARG 66 + QG2 VAL 388 OK 93 93 100 100 3.7-4.3 2.1/3145=93, 2411=93...(14)
QB ALA 63 - QG2 VAL 388 far 0 63 0 - 6.5-7.2
QG ARG 74 - QG2 VAL 388 far 0 98 0 - 8.5-9.0
Violated in 1 structures by 0.00 A.
Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.38 A):
2 out of 6 assignments used, quality = 0.80:
QB ARG 66 + QG2 VAL 388 OK 71 71 100 100 2.0-2.9 2.5/8234=67, 3147/2.1=58...(16)
HG LEU 87 + QG2 VAL 88 OK 31 65 98 49 2.9-4.0 3102/3161=18...(4)
HG3 PRO 112 - QG2 VAL 88 far 0 93 0 - 4.4-5.1
HG2 GLN 91 - QG2 VAL 88 far 0 100 0 - 4.6-6.1
HG LEU 84 - QG2 VAL 88 far 0 89 0 - 4.8-5.5
HG LEU 87 - QG2 VAL 388 far 0 65 0 - 8.0-8.8
Violated in 0 structures by 0.00 A.
Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.73 A):
2 out of 2 assignments used, quality = 1.00:
HG2 PRO 112 + QG2 VAL 88 OK 99 100 100 99 2.9-3.9 3789/2.1=56, ~3777=46...(11)
HB3 CYS 69 + QG2 VAL 388 OK 70 71 100 98 2.0-3.3 1.8/2561=62, 2557=48...(9)
Violated in 0 structures by 0.00 A.
Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.91 A increased from 4.13 A):
2 out of 2 assignments used, quality = 0.96:
HA CYS 69 + QG2 VAL 388 OK 95 95 100 100 4.3-5.3 3.0/8235=83, 3.0/2561=78...(8)
HB2 PHE 92 + QG2 VAL 88 OK 25 65 70 54 5.3-5.8 ~150=32, 473/4.2=31
Violated in 0 structures by 0.00 A.
Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.04 A):
1 out of 7 assignments used, quality = 0.99:
HA ARG 66 + QG2 VAL 388 OK 99 99 100 100 1.6-1.8 2429=70, 2.5/3145=52...(18)
HD3 PRO 112 - QG2 VAL 88 far 0 95 0 - 4.0-5.3
HA LEU 62 - QG2 VAL 388 far 0 96 0 - 4.3-5.3
HA GLU 113 - QG2 VAL 88 far 0 100 0 - 7.7-8.1
HA LYS 80 - QG2 VAL 88 far 0 100 0 - 8.5-9.7
HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 9.5-10.4
HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 9.8-11.1
Violated in 0 structures by 0.00 A.
Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.93 A increased from 3.70 A):
1 out of 4 assignments used, quality = 0.85:
H CYS 69 + QG2 VAL 388 OK 85 87 100 97 3.3-4.4 8158/8234=50...(8)
H LEU 65 - QG2 VAL 388 far 6 78 8 - 4.5-6.0
HE ARG 44 - QG2 VAL 88 far 0 68 0 - 7.5-10.6
HE ARG 44 - QG2 VAL 388 far 0 68 0 - 9.5-11.5
Violated in 3 structures by 0.07 A.
Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.17 A):
1 out of 1 assignment used, quality = 1.00:
QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.6-1.9 3319=100, 2.1/3949=90...(16)
Violated in 0 structures by 0.00 A.
Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.10 A):
1 out of 2 assignments used, quality = 0.95:
H LEU 118 + QG1 VAL 119 OK 95 99 100 96 3.3-4.5 531/3969=80, 8191/2.1=61...(5)
H GLU 114 - QG1 VAL 119 far 0 96 0 - 7.0-7.5
Violated in 4 structures by 0.06 A.
Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.46 A):
1 out of 1 assignment used, quality = 0.64:
QE TYR 52 + QG1 VAL 419 OK 64 65 100 98 3.7-4.4 238/2.1=60, ~250=48...(10)
Violated in 1 structures by 0.01 A.
Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.15 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.29 A):
0 out of 3 assignments used, quality = 0.00:
QD2 LEU 118 - HD3 PRO 358 far 0 90 0 - 8.4-8.9
QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 8.5-9.1
HB3 LEU 96 - HD3 PRO 358 far 0 97 0 - 9.4-10.6
Violated in 20 structures by 3.23 A.
Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 4.02 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.17 A):
0 out of 1 assignment used, quality = 0.00:
HG3 GLU 113 - HB2 ASP 120 far 0 100 0 - 9.5-11.5
Violated in 20 structures by 6.52 A.
Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.46 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.56 A):
1 out of 1 assignment used, quality = 0.68:
H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.7-2.9 4.1=100
Violated in 0 structures by 0.00 A.
Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.72 A increased from 4.20 A):
1 out of 4 assignments used, quality = 0.32:
?HB3 LEU 73 + QB LEU 384 OK 32 99 100 32 4.1-5.1 1931/2938=24, 754/8249=7
QD1 LEU 89 - QB LEU 84 far 0 89 0 - 8.7-9.2
QD1 LEU 89 - QB LEU 384 far 0 89 0 - 10.0-11.0
Violated in 4 structures by 0.06 A.
Peak 8248 from fc12no.peaks (3.79, 1.76, 41.15 ppm; 4.25 A):
1 out of 5 assignments used, quality = 0.63:
HA ARG 66 + QB LEU 384 OK 63 99 100 63 3.2-4.5 2431/3117=53, 2546/3005=21
HA LYS 80 - QB LEU 84 far 0 100 0 - 5.9-6.7
HD3 PRO 112 - QB LEU 84 far 0 96 0 - 7.4-7.9
HA LEU 62 - QB LEU 384 far 0 95 0 - 8.1-8.7
HA LYS 80 - QB LEU 384 far 0 100 0 - 9.7-10.5
Violated in 2 structures by 0.02 A.
Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.50 A):
2 out of 2 assignments used, quality = 0.93:
H ARG 70 + QB LEU 384 OK 83 89 100 93 3.3-3.9 ~2996=46, 4.6/3005=39...(7)
H LEU 73 + QB LEU 384 OK 62 95 70 94 4.8-5.9 4.0/2998=62, 106/2938=47...(7)
Violated in 0 structures by 0.00 A.
Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.26 A):
0 out of 1 assignment used, quality = 0.00:
QD1 LEU 96 - HG3 GLU 113 far 0 100 0 - 9.9-10.3
Violated in 20 structures by 5.88 A.
Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.58 A):
0 out of 1 assignment used, quality = 0.00:
QD1 LEU 96 - HG2 GLU 113 far 0 100 0 - 9.4-9.8
Violated in 20 structures by 5.06 A.
Peak 8252 from fc12no.peaks (3.92, 2.08, 33.13 ppm; 3.74 A):
1 out of 3 assignments used, quality = 0.96:
HA ALA 116 + HB3 PRO 358 OK 96 96 100 100 2.4-2.6 2.1/2138=70, 3890/2.3=67...(15)
HA ALA 115 - HB3 PRO 358 far 0 77 0 - 6.7-7.0
HA LEU 89 - HB3 PRO 358 far 0 79 0 - 8.8-9.1
Violated in 0 structures by 0.00 A.
Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 4.49 A increased from 3.78 A):
1 out of 3 assignments used, quality = 0.94:
QD PHE 92 + HB3 PRO 358 OK 94 94 100 100 4.2-4.4 2.2/159=82, 3.8/170=66...(16)
HE22 GLN 59 - HB3 PRO 58 far 2 89 3 - 4.9-5.6
H LEU 96 - HB3 PRO 358 far 0 97 0 - 7.3-7.8
Violated in 0 structures by 0.00 A.
Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.92 A):
2 out of 4 assignments used, quality = 0.91:
HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-2.3 2.3=100
HB VAL 119 + HB3 PRO 358 OK 57 57 100 100 2.7-4.2 2.1/2140=66, 2.1/2139=58...(13)
QG GLU 54 - HB3 PRO 58 far 0 72 0 - 6.1-6.4
HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 8.9-10.1
Violated in 0 structures by 0.00 A.
Peak 8256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.07 A):
0 out of 3 assignments used, quality = 0.00:
HG3 GLU 60 - HB3 PRO 58 far 0 96 0 - 8.3-8.9
HG2 GLN 101 - HB3 PRO 358 far 0 57 0 - 9.4-10.0
QG GLU 99 - HB3 PRO 358 far 0 97 0 - 9.8-10.5
Violated in 20 structures by 3.71 A.
Peak 8257 from fc12no.peaks (1.24, 2.08, 33.13 ppm; 3.97 A):
1 out of 1 assignment used, quality = 0.96:
QB ALA 116 + HB3 PRO 358 OK 96 96 100 100 3.1-3.4 1621/2.3=77, 2.1/8252=76...(14)
Violated in 0 structures by 0.00 A.
Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.18 A):
0 out of 3 assignments used, quality = 0.00:
QD1 LEU 118 - HB3 PRO 358 far 0 77 0 - 6.3-7.0
HG LEU 65 - HB3 PRO 58 far 0 68 0 - 8.2-10.6
QD1 LEU 93 - HB3 PRO 358 far 0 83 0 - 8.3-8.7
Violated in 20 structures by 2.12 A.
Peak 8259 from fc12no.peaks (3.92, 2.39, 33.13 ppm; 4.36 A):
1 out of 3 assignments used, quality = 0.98:
HA ALA 116 + HB2 PRO 358 OK 98 98 100 100 1.8-2.0 8252/1.8=90, 3890/2.3=83...(16)
HA ALA 115 - HB2 PRO 358 far 0 81 0 - 6.5-6.6
HA LEU 89 - HB2 PRO 358 far 0 83 0 - 8.2-8.4
Violated in 0 structures by 0.00 A.
Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.05 A):
3 out of 4 assignments used, quality = 1.00:
QD PHE 92 + HB2 PRO 358 OK 100 100 100 100 4.3-4.4 2.2/156=67, 8254/1.8=62...(12)
HE22 GLN 59 + HB2 PRO 58 OK 88 99 100 88 3.7-4.3 164/4.3=37, ~843=37...(6)
HZ PHE 92 + HB2 PRO 358 OK 60 60 100 100 2.4-2.9 2.2/156=67, 168=60...(16)
H LEU 96 - HB2 PRO 358 far 0 93 0 - 8.5-8.9
Violated in 0 structures by 0.00 A.
Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.56 A):
1 out of 3 assignments used, quality = 0.68:
HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.7-2.7 2.3=100
HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 7.2-8.5
QG GLU 54 - HB2 PRO 58 far 0 60 0 - 7.6-7.9
Violated in 0 structures by 0.00 A.
Peak 8262 from fc12no.peaks (1.25, 2.39, 33.13 ppm; 4.49 A):
1 out of 1 assignment used, quality = 1.00:
QB ALA 116 + HB2 PRO 358 OK 100 100 100 100 1.6-1.9 2138/1.8=93, 1621/2.3=90...(13)
Violated in 0 structures by 0.00 A.
Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.12 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.94 A):
1 out of 15 assignments used, quality = 0.97:
QB LEU 84 + QD1 LEU 87 OK 97 97 100 100 2.2-3.4 3114/2.1=88, 2.5/3123=76...(18)
HB2 LEU 86 - QD1 LEU 87 far 0 99 0 - 4.8-5.9
HB2 LEU 86 - QD1 LEU 387 far 0 99 0 - 5.6-7.1
QB ARG 48 - QD1 LEU 387 far 0 83 0 - 6.3-8.1
HG2 ARG 70 - QD1 LEU 387 far 0 83 0 - 6.4-7.4
QB LEU 84 - QD1 LEU 387 far 0 97 0 - 7.2-8.2
QE MET 83 - QD1 LEU 87 far 0 96 0 - 7.2-8.5
QE MET 83 - QD1 LEU 387 far 0 96 0 - 7.7-9.0
QB ARG 48 - QD1 LEU 87 far 0 83 0 - 8.7-10.2
QD LYS 80 - QD1 LEU 87 far 0 76 0 - 8.8-10.2
HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 9.1-9.6
HG2 ARG 78 - QD1 LEU 387 far 0 99 0 - 9.2-11.4
HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 9.6-11.5
Violated in 0 structures by 0.00 A.
Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.34 A):
2 out of 11 assignments used, quality = 0.97:
HA ARG 66 + QD1 LEU 387 OK 90 94 100 96 4.0-4.3 2431=83, 2541/2560=35...(7)
HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.8-3.2 2.5/3117=83...(13)
HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 5.7-6.1
HA LEU 84 - QD1 LEU 387 far 0 69 0 - 6.3-7.3
HA LEU 62 - QD1 LEU 387 far 0 98 0 - 7.2-7.7
HA LYS 80 - QD1 LEU 87 far 0 99 0 - 7.5-9.4
HA LEU 45 - QD1 LEU 387 far 0 69 0 - 9.0-10.3
HA3 GLY 94 - QD1 LEU 87 far 0 99 0 - 9.0-10.3
HD3 PRO 112 - QD1 LEU 387 far 0 85 0 - 9.4-10.0
HA LYS 80 - QD1 LEU 387 far 0 99 0 - 9.7-11.3
HA GLU 113 - QD1 LEU 87 far 0 96 0 - 10.0-10.4
Violated in 0 structures by 0.00 A.
Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.47 A):
1 out of 4 assignments used, quality = 0.63:
HZ PHE 47 + QD1 LEU 387 OK 63 66 100 96 1.8-3.5 296/2.1=46, 292=41...(13)
HD1 TRP 72 - QD1 LEU 387 far 0 74 0 - 7.5-7.9
HZ PHE 47 - QD1 LEU 87 far 0 66 0 - 7.8-8.9
HD1 TRP 72 - QD1 LEU 87 far 0 74 0 - 9.0-9.8
Violated in 0 structures by 0.00 A.
Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.88 A):
0 out of 1 assignment used, quality = 0.00:
Violated in 20 structures by 3.61 A.
Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.89 A):
0 out of 1 assignment used, quality = 0.00:
Violated in 20 structures by 2.03 A.
Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.16 A):
1 out of 10 assignments used, quality = 0.61:
HA LEU 84 + QD1 LEU 373 OK 61 61 100 100 1.8-2.8 3.8/2997=63, 2.5/2939=56...(24)
HA LEU 84 - QD1 LEU 73 far 6 61 10 - 4.3-6.1
HA ARG 66 - QD1 LEU 73 far 0 86 0 - 4.9-6.6
HA LYS 80 - QD1 LEU 373 far 0 93 0 - 5.7-6.8
HA LYS 80 - QD1 LEU 73 far 0 93 0 - 6.3-8.7
HD3 PRO 112 - QD1 LEU 373 far 0 76 0 - 8.1-8.9
HD3 PRO 112 - QD1 LEU 73 far 0 76 0 - 8.3-9.3
HA ARG 66 - QD1 LEU 373 far 0 86 0 - 8.9-10.9
HA LEU 62 - QD1 LEU 73 far 0 91 0 - 9.3-10.8
HA LEU 45 - QD1 LEU 73 far 0 61 0 - 9.9-11.1
Violated in 0 structures by 0.00 A.
Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.16 A):
1 out of 3 assignments used, quality = 0.99:
QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.9-2.4 2261=90, 2374/2.1=68...(24)
QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 6.7-9.2
QD1 LEU 73 - QD1 LEU 365 far 0 100 0 - 9.8-11.9
Violated in 0 structures by 0.00 A.
Peak 8282 from fc12no.peaks (0.91, 0.75, 26.34 ppm; 3.67 A):
1 out of 7 assignments used, quality = 0.99:
QG1 VAL 88 + QD1 LEU 365 OK 99 99 100 100 1.7-3.4 8207/2261=51...(18)
QD1 LEU 93 - QD1 LEU 365 far 0 78 0 - 6.4-7.6
QG2 ILE 100 - QD1 LEU 365 far 0 95 0 - 7.6-8.4
QD2 LEU 86 - QD1 LEU 365 far 0 76 0 - 7.8-9.6
HB3 LEU 96 - QD1 LEU 365 far 0 99 0 - 8.1-8.8
QD1 LEU 118 - QD1 LEU 365 far 0 85 0 - 8.5-9.2
QD2 LEU 118 - QD1 LEU 365 far 0 100 0 - 9.1-9.8
Violated in 1 structures by 0.00 A.
Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.16 A):
1 out of 3 assignments used, quality = 0.62:
QB ALA 95 + QD1 LEU 365 OK 62 63 100 99 3.3-3.9 8168=63, 3232/2394=49...(11)
QG ARG 66 - QD1 LEU 65 far 0 99 0 - 5.1-5.5
QB ALA 43 - QD1 LEU 65 far 0 71 0 - 8.1-9.4
Violated in 0 structures by 0.00 A.
Peak 8284 from fc12no.peaks (1.83, 0.75, 26.34 ppm; 4.43 A increased from 4.17 A):
1 out of 6 assignments used, quality = 0.99:
HG2 GLN 91 + QD1 LEU 365 OK 99 99 100 100 3.9-4.4 8296/2.1=90, ~8294=61...(10)
HG3 PRO 112 - QD1 LEU 365 far 0 99 0 - 5.2-6.6
HG LEU 87 - QD1 LEU 365 far 0 81 0 - 5.8-9.1
HG LEU 84 - QD1 LEU 365 far 0 97 0 - 9.0-11.0
HB ILE 100 - QD1 LEU 365 far 0 92 0 - 9.7-10.9
HG LEU 86 - QD1 LEU 365 far 0 73 0 - 9.8-11.8
Violated in 0 structures by 0.00 A.
Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.16 A):
1 out of 3 assignments used, quality = 0.71:
HB3 PHE 92 + QD1 LEU 365 OK 71 71 100 100 1.7-2.2 2.7/8289=80, 1.8/8286=76...(13)
HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 5.9-7.8
HD3 ARG 66 - QD1 LEU 65 far 0 96 0 - 6.2-7.9
Violated in 0 structures by 0.00 A.
Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.18 A):
1 out of 3 assignments used, quality = 0.97:
HB2 PHE 92 + QD1 LEU 365 OK 97 97 100 100 2.5-3.6 2.7/8289=80, 1.8/8285=77...(13)
HD2 ARG 66 - QD1 LEU 65 far 0 76 0 - 5.4-7.8
HA CYS 69 - QD1 LEU 65 far 0 100 0 - 6.9-8.1
Violated in 1 structures by 0.01 A.
Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 3.92 A increased from 3.49 A):
1 out of 5 assignments used, quality = 0.99:
HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.4-4.0 167=95, 793/2.1=81...(17)
HA LEU 89 - QD1 LEU 365 far 14 97 15 - 4.0-5.8
HA ALA 116 - QD1 LEU 365 far 0 100 0 - 6.8-7.3
HA ALA 115 - QD1 LEU 365 far 0 96 0 - 8.8-9.6
HA GLN 82 - QD1 LEU 365 far 0 63 0 - 9.8-11.7
Violated in 3 structures by 0.01 A.
Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.54 A):
1 out of 4 assignments used, quality = 0.89:
HA PHE 92 + QD1 LEU 365 OK 89 89 100 100 1.9-2.4 3230=89, 3.7/8289=47...(19)
HA GLU 90 - QD1 LEU 365 far 0 63 0 - 6.2-7.7
HA ARG 46 - QD1 LEU 65 far 0 60 0 - 7.5-9.5
HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 8.1-10.5
Violated in 0 structures by 0.00 A.
Peak 8289 from fc12no.peaks (6.91, 0.75, 26.34 ppm; 3.32 A):
1 out of 5 assignments used, quality = 0.95:
QD PHE 92 + QD1 LEU 365 OK 95 96 100 99 2.7-3.3 149=54, 3.7/2394=41...(19)
H PHE 50 - QD1 LEU 65 far 0 97 0 - 4.9-6.2
H LEU 96 - QD1 LEU 365 far 0 60 0 - 6.0-6.7
HZ PHE 92 - QD1 LEU 365 far 0 93 0 - 6.1-6.5
HE22 GLN 59 - QD1 LEU 65 far 0 99 0 - 8.5-9.6
Violated in 2 structures by 0.01 A.
Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.31 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.74 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.04 A):
4 out of 6 assignments used, quality = 1.00:
HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.5-2.6 3.2=100
QG2 ILE 100 + QD1 LEU 96 OK 95 95 100 100 1.7-2.1 1609=95, 3465/2.1=84...(34)
QD1 LEU 93 + QD1 LEU 96 OK 78 78 100 100 3.7-4.3 2.1/3318=92, 2.1/3265=57...(11)
QD1 LEU 118 + QD1 LEU 96 OK 56 85 100 66 3.7-4.3 3941/3590=31...(6)
QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.6-6.0
QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 6.8-7.2
Violated in 0 structures by 0.00 A.
Peak 8293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.64 A):
0 out of 4 assignments used, quality = 0.00:
QQG VAL 104 - QD2 LEU 365 far 0 100 0 - 7.6-8.2
QD2 LEU 86 - QD2 LEU 365 far 0 82 0 - 8.3-9.5
QD2 LEU 86 - QD2 LEU 65 far 0 82 0 - 8.5-11.5
QD1 ILE 100 - QD2 LEU 365 far 0 97 0 - 9.9-10.8
Violated in 20 structures by 3.52 A.
Peak 8294 from fc12no.peaks (1.30, 0.59, 25.69 ppm; 3.87 A):
1 out of 3 assignments used, quality = 0.72:
HG3 GLN 91 + QD2 LEU 365 OK 72 73 100 99 3.2-3.3 1.8/8296=83, 3216=57...(8)
HB3 LEU 62 - QD2 LEU 65 far 0 96 0 - 6.1-6.7
QG2 THR 56 - QD2 LEU 65 far 0 82 0 - 7.4-8.0
Violated in 0 structures by 0.00 A.
Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.91 A):
1 out of 6 assignments used, quality = 0.99:
QB ALA 95 + QD2 LEU 365 OK 99 99 100 100 3.4-3.7 1711=87, 1712/2.1=71...(14)
QG ARG 48 - QD2 LEU 65 far 0 95 0 - 5.0-6.0
QG ARG 66 - QD2 LEU 65 far 0 91 0 - 5.6-6.2
QB ALA 43 - QD2 LEU 65 far 0 100 0 - 7.1-7.7
HG LEU 45 - QD2 LEU 65 far 0 98 0 - 9.1-10.9
QG ARG 48 - QD2 LEU 365 far 0 95 0 - 9.5-10.8
Violated in 0 structures by 0.00 A.
Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.55 A):
1 out of 6 assignments used, quality = 0.97:
HG2 GLN 91 + QD2 LEU 365 OK 97 100 100 98 1.8-2.0 1.8/8294=64, 3214=55...(9)
QB ARG 66 - QD2 LEU 65 far 0 67 0 - 5.3-5.9
HG LEU 87 - QD2 LEU 365 far 0 67 0 - 5.7-7.7
HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 7.0-7.8
HG LEU 84 - QD2 LEU 365 far 0 90 0 - 8.6-10.3
HG LEU 86 - QD2 LEU 365 far 0 59 0 - 10.0-11.8
Violated in 0 structures by 0.00 A.
Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.25 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.81 A):
1 out of 3 assignments used, quality = 1.00:
HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.8-2.9 168=100, 792/2.1=69...(15)
HA LEU 89 - QD2 LEU 365 far 0 82 0 - 5.4-6.1
HA ALA 116 - QD2 LEU 365 far 0 98 0 - 8.8-9.5
Violated in 0 structures by 0.00 A.
Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 4.02 A):
0 out of 1 assignment used, quality = 0.00:
H LEU 96 - QD2 LEU 365 far 0 62 0 - 6.5-6.9
Violated in 20 structures by 2.65 A.
Peak 8300 from fc12no.peaks (0.92, 0.48, 25.37 ppm; 3.37 A):
1 out of 7 assignments used, quality = 0.31:
QG1 VAL 88 + QD1 LEU 362 OK 31 97 33 98 3.6-4.5 8207/2.1=73, 8197/3.1=36...(13)
QD1 LEU 118 - QD1 LEU 362 far 0 93 0 - 6.3-6.9
QD2 LEU 118 - QD1 LEU 362 far 0 100 0 - 6.4-6.6
QG2 ILE 100 - QD1 LEU 362 far 0 87 0 - 6.6-7.9
QD1 LEU 93 - QD1 LEU 362 far 0 89 0 - 6.7-7.1
QD2 LEU 86 - QD1 LEU 362 far 0 63 0 - 7.0-8.9
HB3 LEU 96 - QD1 LEU 362 far 0 100 0 - 7.9-9.6
Violated in 20 structures by 0.68 A.
Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.19 A):
1 out of 2 assignments used, quality = 1.00:
QB ALA 116 + QD1 LEU 362 OK 100 100 100 100 1.6-1.8 1619=99, 1618/2.1=53...(25)
HG3 GLN 91 - QD1 LEU 362 far 0 63 0 - 9.4-10.0
Violated in 0 structures by 0.00 A.
Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.60 A):
0 out of 5 assignments used, quality = 0.00:
QB ARG 66 - QD1 LEU 62 far 0 100 0 - 4.9-6.4
HG LEU 96 - QD1 LEU 362 far 0 89 0 - 6.0-7.7
HB3 PRO 109 - QD1 LEU 362 far 0 60 0 - 6.6-7.2
HG2 GLN 91 - QD1 LEU 362 far 0 85 0 - 8.4-9.0
HB2 LEU 122 - QD1 LEU 362 far 0 98 0 - 9.5-11.2
Violated in 20 structures by 1.64 A.
Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.56 A):
3 out of 9 assignments used, quality = 1.00:
HB2 PRO 112 + QD1 LEU 362 OK 100 100 100 100 1.9-3.6 2266/2.1=67, 3792=59...(26)
QB GLN 59 + QD1 LEU 62 OK 91 95 98 99 3.8-4.2 2.5/2196=51, 3.2/8308=38...(17)
HB3 PRO 58 + QD1 LEU 62 OK 46 78 68 87 3.5-5.0 170/8306=44...(5)
QB GLU 85 - QD1 LEU 362 far 0 68 0 - 5.6-7.7
HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 5.7-7.1
QB GLU 114 - QD1 LEU 362 far 0 89 0 - 5.7-6.6
HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 7.3-8.2
QB GLU 67 - QD1 LEU 62 far 0 71 0 - 8.4-8.8
HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 8.9-9.3
Violated in 0 structures by 0.00 A.
Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.40 A):
2 out of 9 assignments used, quality = 1.00:
HA GLU 113 + QD1 LEU 362 OK 99 100 100 99 1.9-3.2 3837=63, 3842/8301=48...(18)
HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 3.1-3.8 779/2.1=67, 4.0=61...(20)
HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 5.0-6.5
HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 5.2-6.4
HA ARG 66 - QD1 LEU 62 far 0 100 0 - 6.8-7.8
HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 8.7-10.5
HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 9.2-10.3
HA VAL 104 - QD1 LEU 362 far 0 100 0 - 9.3-10.1
HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 9.6-10.7
Violated in 0 structures by 0.00 A.
Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.82 A):
0 out of 2 assignments used, quality = 0.00:
HB3 SER 111 - QD1 LEU 362 far 0 60 0 - 6.1-7.9
HA GLU 90 - QD1 LEU 362 far 0 92 0 - 8.5-9.1
Violated in 20 structures by 3.03 A.
Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 4.51 A increased from 4.01 A):
1 out of 2 assignments used, quality = 0.83:
H GLN 59 + QD1 LEU 62 OK 83 83 100 100 3.3-4.4 3.0/2196=72, 840/1619=55...(21)
H GLU 53 - QD1 LEU 62 far 0 78 0 - 6.6-8.7
Violated in 0 structures by 0.00 A.
Peak 8309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.52 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 5.23 A increased from 4.41 A):
1 out of 3 assignments used, quality = 1.00:
H ALA 115 + QD1 LEU 362 OK 100 100 100 100 4.6-5.1 1288=99, 1285/8301=77...(8)
H GLY 121 - QD1 LEU 362 far 0 93 0 - 8.3-9.1
H VAL 104 - QD1 LEU 362 far 0 93 0 - 9.8-11.0
Violated in 0 structures by 0.00 A.
Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.73 A increased from 4.45 A):
1 out of 4 assignments used, quality = 1.00:
H ALA 63 + QD1 LEU 62 OK 100 100 100 100 4.0-4.7 905=98, 899/3.2=83...(9)
H GLU 90 - QD1 LEU 362 far 0 76 0 - 8.0-8.5
H THR 56 - QD1 LEU 62 far 0 99 0 - 8.5-10.2
H HIS 51 - QD1 LEU 62 far 0 100 0 - 8.8-11.1
Violated in 0 structures by 0.00 A.
Peak 8312 from fc12no.peaks (0.26, 0.74, 25.37 ppm; 2.75 A):
1 out of 4 assignments used, quality = 0.62:
QD1 LEU 73 + QD1 LEU 384 OK 62 68 100 91 1.7-1.9 2.1/3067=37, 3.2/1933=25...(17)
?HB3 LEU 73 - QD1 LEU 384 lone 4 36 100 10 2.2-2.9 1777/3067=4, 2939/2.4=3
QD1 LEU 73 - QD1 LEU 84 far 0 68 0 - 3.8-5.8
Violated in 0 structures by 0.00 A.
Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.55 A):
1 out of 11 assignments used, quality = 0.90:
HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100
HG LEU 87 - QD1 LEU 84 far 0 99 0 - 3.9-6.2
QE MET 83 - QD1 LEU 84 far 0 60 0 - 4.0-4.7
QE MET 83 - QD1 LEU 384 far 0 60 0 - 4.4-5.1
HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.7-8.0
HB3 ARG 74 - QD1 LEU 384 far 0 100 0 - 6.0-6.6
HG LEU 86 - QD1 LEU 384 far 0 100 0 - 6.1-7.6
HG LEU 87 - QD1 LEU 384 far 0 99 0 - 6.3-8.2
HG LEU 84 - QD1 LEU 384 far 0 90 0 - 7.3-8.3
HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 8.9-9.5
HB3 ARG 74 - QD1 LEU 84 far 0 100 0 - 9.7-10.8
Violated in 0 structures by 0.00 A.
Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.55 A):
0 out of 1 assignment used, quality = 0.00:
HG2 PRO 112 - QD1 LEU 84 far 0 93 0 - 7.9-8.4
Violated in 20 structures by 4.68 A.
Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.11 A):
1 out of 6 assignments used, quality = 0.96:
HD3 PRO 75 + QD1 LEU 384 OK 96 100 100 96 1.8-2.1 1.8/3006=55, 2677/2.1=33...(12)
HD3 ARG 70 - QD1 LEU 384 far 0 93 0 - 6.0-6.2
QD ARG 74 - QD1 LEU 384 far 0 89 0 - 6.5-7.3
HD3 PRO 75 - QD1 LEU 84 far 0 100 0 - 7.0-7.7
HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 9.2-10.2
QD ARG 74 - QD1 LEU 84 far 0 89 0 - 9.7-11.2
Violated in 0 structures by 0.00 A.
Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.14 A):
0 out of 2 assignments used, quality = 0.00:
HA MET 83 - QD1 LEU 84 far 0 100 0 - 3.8-4.3
HA MET 83 - QD1 LEU 384 far 0 100 0 - 4.4-5.0
Violated in 20 structures by 0.65 A.
Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.37 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.54 A):
0 out of 3 assignments used, quality = 0.00:
HA GLN 82 - QD1 LEU 84 far 0 100 0 - 5.3-5.7
HA GLN 82 - QD1 LEU 384 far 0 100 0 - 8.3-8.9
HA LEU 89 - QD1 LEU 84 far 0 96 0 - 9.9-10.5
Violated in 20 structures by 1.91 A.
Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.18 A):
0 out of 1 assignment used, quality = 0.00:
QD PHE 47 - QD1 LEU 384 far 0 87 0 - 7.3-7.6
Violated in 20 structures by 3.27 A.
Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 5.22 A increased from 4.39 A):
1 out of 2 assignments used, quality = 0.45:
H LEU 87 + QD1 LEU 84 OK 45 60 100 75 4.7-5.2 4.6/3023=53, 357/3024=28
H LEU 87 - QD1 LEU 384 far 0 60 0 - 6.3-6.9
Violated in 2 structures by 0.00 A.
Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.44 A):
0 out of 3 assignments used, quality = 0.00:
H LEU 73 - QD1 LEU 384 far 0 60 0 - 4.4-4.8
H ARG 70 - QD1 LEU 384 far 0 100 0 - 4.9-5.4
H LEU 73 - QD1 LEU 84 far 0 60 0 - 8.6-9.4
Violated in 20 structures by 0.85 A.
Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.93 A):
0 out of 1 assignment used, quality = 0.00:
H GLN 71 - QD1 LEU 384 far 0 81 0 - 6.0-6.4
Violated in 20 structures by 2.37 A.
Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.08 A):
0 out of 1 assignment used, quality = 0.00:
H CYS 69 - QD1 LEU 384 far 0 95 0 - 6.6-7.1
Violated in 20 structures by 2.73 A.
Peak 8324 from fc12no.peaks (3.92, 1.24, 18.25 ppm; 3.51 A):
1 out of 4 assignments used, quality = 1.00:
HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100
HA ALA 115 - QB ALA 116 far 0 95 0 - 4.9-5.0
HA LEU 89 - QB ALA 116 far 0 96 0 - 6.3-6.6
HA LEU 65 - QB ALA 416 far 0 99 0 - 9.4-9.7
Violated in 0 structures by 0.00 A.
Peak 8325 from fc12no.peaks (7.71, 1.53, 59.72 ppm; 3.23 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8326 from fc12no.peaks (1.45, 1.53, 59.72 ppm; 3.48 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8327 from fc12no.peaks (4.21, 1.53, 59.72 ppm; 3.64 A):
0 out of 0 assignments used, quality = 0.00:
Peak 8331 from fc12no.peaks (1.85, 6.55, 117.96 ppm; 5.00 A increased from 4.44 A):
2 out of 4 assignments used, quality = 0.75:
HG LEU 96 + QE TYR 352 OK 60 60 100 100 2.7-5.0 2.1/3346=87, ~252=74...(16)
HG2 ARG 123 + QE TYR 352 OK 38 55 98 70 2.9-5.5 2.5/4040=67, 631/3485=9
HB2 LEU 122 - QE TYR 352 far 9 92 10 - 5.5-8.6
HG2 ARG 103 - QE TYR 352 far 0 79 0 - 8.5-9.3
Violated in 0 structures by 0.00 A.
Peak 8332 from fc12no.peaks (2.22, 6.55, 117.96 ppm; 4.90 A increased from 4.12 A):
1 out of 1 assignment used, quality = 0.57:
HG3 PRO 58 + QE TYR 52 OK 57 57 100 100 4.5-4.8 2.3/232=89, 2.3/48=89...(8)
Violated in 0 structures by 0.00 A.
Peak 8333 from fc12no.peaks (3.81, 6.55, 117.96 ppm; 4.07 A):
3 out of 8 assignments used, quality = 1.00:
HD3 PRO 58 + QE TYR 52 OK 89 90 100 100 4.0-4.3 1.8/48=82, 3.0/232=67...(11)
HD2 PRO 97 + QE TYR 352 OK 87 87 100 100 3.3-3.4 40/2.2=84, 1.8/228=66...(15)
HA GLU 54 + QE TYR 52 OK 64 64 100 99 3.5-3.9 2183=75, 3.4/2190=55...(11)
HA LEU 62 - QE TYR 52 far 0 55 0 - 7.4-7.8
HA GLU 113 - QE TYR 352 far 0 87 0 - 8.6-9.0
HA VAL 104 - QE TYR 352 far 0 86 0 - 8.7-9.5
HD3 PRO 98 - QE TYR 352 far 0 55 0 - 8.7-9.1
HA3 GLY 94 - QE TYR 352 far 0 71 0 - 9.8-10.0
Violated in 0 structures by 0.00 A.
Peak 8334 from fc12no.peaks (4.02, 6.55, 117.96 ppm; 4.19 A):
0 out of 2 assignments used, quality = 0.00:
HA ILE 100 - QE TYR 352 far 0 88 0 - 5.7-6.5
HA PHE 92 - QE TYR 352 far 0 55 0 - 6.7-6.9
Violated in 20 structures by 1.59 A.
Peak 8335 from fc12no.peaks (6.53, 6.55, 117.96 ppm; diagonal):
1 out of 1 assignment used, quality = 0.89:
QE TYR 52 + QE TYR 52 OK 89 89 - 100
Peak 8336 from fc12no.peaks (6.81, 6.55, 117.96 ppm; 3.73 A):
1 out of 1 assignment used, quality = 0.90:
QD TYR 52 + QE TYR 52 OK 90 90 100 100 2.2-2.2 2.2=100
Violated in 0 structures by 0.00 A.
Peak 8337 from fc12no.peaks (6.92, 6.55, 117.96 ppm; 4.70 A increased from 3.76 A):
1 out of 4 assignments used, quality = 0.89:
QD PHE 92 + QE TYR 352 OK 89 89 100 100 4.2-4.6 326=96, 2.2/109=87...(12)
H LEU 96 - QE TYR 352 far 0 88 0 - 5.9-6.1
HE22 GLN 59 - QE TYR 52 far 0 85 0 - 6.7-7.6
HE22 GLN 107 - QE TYR 352 far 0 57 0 - 9.2-10.5
Violated in 0 structures by 0.00 A.
Peak 8338 from fc12no.peaks (2.29, 6.83, 132.52 ppm; 4.53 A):
3 out of 7 assignments used, quality = 1.00:
HG2 PRO 97 + QD TYR 352 OK 95 95 100 100 4.2-4.6 2.3/40=90, 2.3/241=83...(18)
QG GLU 54 + QD TYR 52 OK 72 72 100 100 3.3-3.7 2191=80, 2190/2.2=69...(9)
HB VAL 119 + QD TYR 352 OK 69 83 83 100 4.5-6.1 2.1/250=71, ~238=61...(9)
HG2 PRO 58 - QD TYR 52 far 0 65 0 - 6.1-6.4
QG GLU 125 - QD TYR 352 far 0 76 0 - 7.6-13.3
HB2 GLN 64 - QD TYR 52 far 0 95 0 - 8.1-8.8
HB2 PRO 126 - QD TYR 352 far 0 58 0 - 9.7-18.3
Violated in 0 structures by 0.00 A.
Peak 8341 from fc12no.peaks (1.57, 6.83, 132.52 ppm; 4.58 A increased from 4.31 A):
2 out of 4 assignments used, quality = 0.74:
HB2 LEU 96 + QD TYR 352 OK 65 65 100 100 4.3-4.6 3.2/4110=73, 3.0/8344=72...(19)
HG12 ILE 100 + QD TYR 352 OK 25 91 28 100 3.4-5.5 2.1/3486=81, 3.0/8342=65...(10)
HB3 LEU 122 - QD TYR 352 far 0 95 0 - 8.1-10.0
QB ALA 63 - QD TYR 52 far 0 76 0 - 8.3-8.6
Violated in 0 structures by 0.00 A.
Peak 8342 from fc12no.peaks (1.84, 6.83, 132.52 ppm; 4.51 A increased from 4.24 A):
1 out of 6 assignments used, quality = 0.57:
HB ILE 100 + QD TYR 352 OK 57 58 100 99 3.7-4.4 3.2/3486=65, ~8114=43...(10)
HG2 ARG 123 - QD TYR 352 far 2 74 3 - 5.1-7.6
HB2 LEU 122 - QD TYR 352 far 0 93 0 - 7.4-10.3
HG2 GLN 91 - QD TYR 352 far 0 94 0 - 9.1-9.8
HG2 ARG 103 - QD TYR 352 far 0 91 0 - 9.6-10.3
QB ARG 66 - QD TYR 52 far 0 76 0 - 9.9-11.1
Violated in 0 structures by 0.00 A.
Peak 8343 from fc12no.peaks (3.79, 6.83, 132.52 ppm; 4.07 A):
1 out of 6 assignments used, quality = 0.62:
HD2 PRO 97 + QD TYR 352 OK 62 62 100 100 2.2-2.7 1.8/241=80, 1751/4110=51...(18)
HD3 PRO 58 - QD TYR 52 far 0 70 0 - 6.3-6.5
HA LEU 62 - QD TYR 52 far 0 88 0 - 7.0-7.6
HA3 GLY 94 - QD TYR 352 far 0 94 0 - 8.3-8.4
HA GLU 113 - QD TYR 352 far 0 94 0 - 9.5-10.0
HA VAL 104 - QD TYR 352 far 0 94 0 - 9.6-10.3
Violated in 0 structures by 0.00 A.
Peak 8344 from fc12no.peaks (4.05, 6.83, 132.52 ppm; 4.11 A):
1 out of 1 assignment used, quality = 0.73:
HA LEU 96 + QD TYR 352 OK 73 74 100 99 1.8-2.0 3.8/40=60, 3.8/241=53...(11)
Violated in 0 structures by 0.00 A.
Peak 8345 from fc12no.peaks (6.89, 6.83, 132.52 ppm; 4.20 A):
1 out of 5 assignments used, quality = 0.56:
QD PHE 92 + QD TYR 352 OK 56 65 100 86 3.3-4.1 ~109=47, 326/2.2=45...(5)
HZ PHE 92 - QD TYR 352 far 0 95 0 - 5.2-5.5
HE22 GLN 64 - QD TYR 52 far 0 67 0 - 6.6-9.7
HE22 GLN 59 - QD TYR 52 far 0 74 0 - 8.5-9.4
H PHE 50 - QD TYR 52 far 0 95 0 - 9.4-9.5
Violated in 0 structures by 0.00 A.
Peak 8346 from fc12no.peaks (6.52, 6.83, 132.52 ppm; 4.05 A):
1 out of 1 assignment used, quality = 0.80:
QE TYR 52 + QD TYR 52 OK 80 80 100 100 2.2-2.2 2.2=100
Violated in 0 structures by 0.00 A.
Average quality of peak assignments : 0.857
Average number of used assignments : 1.098
Average rank of reference assignment: 1.079
Peaks with increased upper limit : 920
Peaks with decreased upper limit : 0
Protons used in less than 30% of expected peaks:
Peak observation distance: 3.55 A
Atom Residue Shift Peaks Used Expect
QB GLN 82 1.998 26 3 14
HG2 PRO 98 2.187 7 2 8
H GLY 128 7.940 20 0 3
QA GLY 128 3.838 48 0 1
HA ASP 337 4.934 0 0 3
HB2 ASP 337 2.792 0 0 4
HB3 ASP 337 2.639 0 0 4
HA PRO 338 4.521 0 0 5
HB2 PRO 338 2.267 0 0 5
HB3 PRO 338 2.079 0 0 5
QG PRO 338 2.045 0 0 6
QD PRO 338 3.927 0 0 8
H GLY 339 8.578 0 0 7
HA2 GLY 339 4.062 0 0 9
HA3 GLY 339 4.211 0 0 9
HA PRO 340 4.693 0 0 7
QB PRO 340 2.736 0 0 9
HG2 PRO 340 2.267 0 0 5
HG3 PRO 340 2.110 0 0 5
HD2 PRO 340 3.845 0 0 7
HD3 PRO 340 3.697 0 0 7
H GLU 341 7.963 0 0 14
HA GLU 341 4.466 0 0 8
HB2 GLU 341 2.051 0 0 5
HB3 GLU 341 1.796 0 0 5
HG2 GLU 341 2.316 0 0 7
HG3 GLU 341 2.194 0 0 7
H ALA 342 7.875 0 0 9
HA ALA 342 4.059 0 0 7
QB ALA 342 1.443 0 0 8
H ALA 343 7.858 0 0 8
HA ALA 343 4.047 1 0 5
QB ALA 343 1.609 1 0 12
H ARG 344 8.426 1 0 9
HA ARG 344 2.733 0 0 13
HB2 ARG 344 1.502 0 0 13
HB3 ARG 344 0.295 0 0 13
HG2 ARG 344 0.604 0 0 9
HG3 ARG 344 -0.750 1 0 9
HD2 ARG 344 3.183 3 0 10
HD3 ARG 344 2.608 2 0 10
HE ARG 344 8.632 2 0 11
H LEU 345 8.111 1 0 11
HA LEU 345 3.763 1 0 8
HB2 LEU 345 1.756 0 0 8
HB3 LEU 345 1.390 0 0 8
HG LEU 345 1.615 0 0 6
QD1 LEU 345 0.818 1 0 7
QD2 LEU 345 0.728 1 0 7
H ARG 346 7.543 1 0 10
HA ARG 346 3.980 1 0 7
QB ARG 346 1.924 1 0 9
QG ARG 346 1.647 0 0 4
QD ARG 346 3.254 0 0 4
H PHE 347 7.650 2 0 8
HA PHE 347 4.429 1 0 12
HB2 PHE 347 3.273 1 0 10
HB3 PHE 347 3.035 4 0 10
QD PHE 347 7.244 10 3 23
H ARG 348 8.370 4 0 9
HA ARG 348 3.834 7 2 7
QB ARG 348 1.783 2 0 6
QG ARG 348 1.618 3 0 10
QD ARG 348 2.841 6 0 6
HE ARG 348 9.927 5 0 8
H CYS 349 8.028 3 0 8
HA CYS 349 4.529 0 0 4
HB2 CYS 349 3.081 1 0 4
HB3 CYS 349 2.883 1 0 4
H PHE 350 6.894 4 1 7
HA PHE 350 4.141 4 0 5
HB2 PHE 350 3.259 3 1 11
HB3 PHE 350 2.614 5 1 11
QD PHE 350 7.023 8 2 15
QE PHE 350 7.291 11 3 12
H HIS 351 7.725 4 1 6
HA HIS 351 4.724 0 0 6
HB2 HIS 351 2.961 3 1 5
HB3 HIS 351 2.874 4 1 5
HD2 HIS 351 7.036 0 0 3
H TYR 352 8.296 5 2 7
HA TYR 352 4.101 11 1 8
QB TYR 352 2.784 3 3 11
H GLU 353 8.449 3 0 7
HA GLU 353 4.233 6 0 6
HB2 GLU 353 1.973 2 0 8
HB3 GLU 353 1.791 1 0 8
QG GLU 353 2.152 5 0 8
H GLU 354 8.438 12 1 5
HA GLU 354 3.831 3 0 8
QB GLU 354 2.017 2 0 6
QG GLU 354 2.264 8 1 7
H ALA 355 8.401 4 0 9
HA ALA 355 4.279 2 0 3
QB ALA 355 1.433 4 0 6
H THR 356 7.716 3 0 10
HA THR 356 4.253 3 0 4
HB THR 356 4.290 0 0 5
QG2 THR 356 1.283 5 0 13
H GLY 357 7.616 5 0 6
HA2 GLY 357 4.208 1 0 7
HA3 GLY 357 4.423 1 0 7
HA PRO 358 4.609 4 0 7
HG2 PRO 358 2.261 6 2 18
HG3 PRO 358 2.195 4 1 18
HD2 PRO 358 4.091 7 1 15
HD3 PRO 358 3.815 8 1 15
H GLN 359 8.491 14 2 14
HA GLN 359 3.955 6 1 11
QB GLN 359 2.109 4 0 5
HG2 GLN 359 2.502 5 1 9
HG3 GLN 359 2.449 6 1 9
H GLU 360 8.578 6 0 6
HA GLU 360 4.223 2 0 8
HB2 GLU 360 2.125 3 0 7
HB3 GLU 360 2.004 0 0 7
HG2 GLU 360 2.406 0 0 8
HG3 GLU 360 2.354 0 0 8
H ALA 361 7.789 5 1 9
HA ALA 361 4.316 8 0 7
QB ALA 361 1.893 18 4 16
HA LEU 362 3.781 12 1 17
HB2 LEU 362 1.753 10 0 12
HB3 LEU 362 1.314 6 1 12
H ALA 363 7.728 6 0 8
HA ALA 363 4.101 0 0 6
QB ALA 363 1.549 5 0 4
H GLN 364 8.129 3 0 10
HA GLN 364 4.120 1 0 7
HB2 GLN 364 2.283 0 0 10
HB3 GLN 364 2.140 3 0 10
HG2 GLN 364 2.726 0 0 9
HG3 GLN 364 2.482 0 0 9
HE21 GLN 364 7.652 0 0 5
HE22 GLN 364 6.870 0 0 5
H LEU 365 8.628 8 0 14
HA LEU 365 3.917 4 0 13
HB2 LEU 365 1.946 7 1 14
HB3 LEU 365 1.349 8 1 14
HG LEU 365 0.976 6 0 7
QD2 LEU 365 0.598 21 7 30
H ARG 366 8.675 10 2 10
HD2 ARG 366 3.089 12 1 4
HD3 ARG 366 3.038 13 0 4
H GLU 367 7.387 7 0 9
HA GLU 367 4.212 5 0 10
QB GLU 367 2.121 6 0 7
HG2 GLU 367 2.374 4 0 13
HG3 GLU 367 2.254 2 0 13
H LEU 368 8.514 11 0 12
HA LEU 368 4.067 0 0 14
HB2 LEU 368 2.162 2 0 12
HB3 LEU 368 1.515 2 0 12
HG LEU 368 2.039 2 0 7
QD1 LEU 368 1.047 7 0 21
QD2 LEU 368 0.967 3 0 21
H CYS 369 8.588 3 0 10
HA CYS 369 3.116 4 2 11
HB2 CYS 369 2.601 7 2 14
HB3 CYS 369 2.508 6 3 14
HA ARG 370 3.616 2 1 15
QB ARG 370 1.978 4 1 13
HG2 ARG 370 1.745 3 1 10
HG3 ARG 370 1.528 3 1 10
HD2 ARG 370 3.228 2 0 8
HD3 ARG 370 3.164 2 0 8
H GLN 371 8.308 6 0 9
HA GLN 371 3.978 2 0 6
QB GLN 371 2.140 0 0 7
HG2 GLN 371 2.706 1 0 15
HG3 GLN 371 2.449 1 0 15
HE21 GLN 371 7.863 1 0 8
HE22 GLN 371 6.725 0 0 8
H TRP 372 7.345 6 0 8
HA TRP 372 4.888 0 0 8
HB2 TRP 372 3.321 0 0 14
HB3 TRP 372 2.763 0 0 14
HD1 TRP 372 7.177 1 0 10
HE3 TRP 372 7.113 6 2 11
HE1 TRP 372 10.324 4 0 9
HZ3 TRP 372 7.099 3 0 11
HZ2 TRP 372 7.364 11 2 10
H LEU 373 7.992 4 0 10
HA LEU 373 3.235 5 0 8
HB2 LEU 373 1.257 7 1 15
HB3 LEU 373 0.972 22 4 15
HG LEU 373 0.790 7 1 11
QD2 LEU 373 -0.640 20 6 27
H ARG 374 8.350 6 1 12
HA ARG 374 4.132 1 0 11
HB2 ARG 374 1.921 5 0 10
HB3 ARG 374 1.798 1 0 10
QG ARG 374 1.586 5 0 8
QD ARG 374 3.195 1 0 5
HA PRO 375 4.349 11 1 9
QB PRO 375 2.088 5 2 15
QG PRO 375 1.986 10 0 13
HD2 PRO 375 3.999 5 2 12
HD3 PRO 375 3.178 9 2 12
H GLU 376 9.829 8 3 13
HA GLU 376 4.193 2 0 6
QB GLU 376 1.990 1 0 6
HG2 GLU 376 2.387 0 0 6
HG3 GLU 376 2.284 3 0 6
H VAL 377 7.781 4 0 10
HA VAL 377 4.425 0 0 5
HB VAL 377 2.191 1 0 3
QG1 VAL 377 0.901 3 0 15
QG2 VAL 377 0.884 5 0 15
H ARG 378 8.027 4 0 11
HA ARG 378 4.631 2 0 6
HB2 ARG 378 1.703 4 0 14
HB3 ARG 378 1.528 4 0 14
HG2 ARG 378 1.769 3 0 11
HG3 ARG 378 1.479 2 0 11
HD2 ARG 378 3.063 10 0 8
HD3 ARG 378 2.772 2 0 8
H SER 379 8.542 4 0 9
HA SER 379 4.445 1 0 7
HB2 SER 379 4.445 1 0 10
HB3 SER 379 3.996 0 0 10
H LYS 380 9.093 9 0 13
HA LYS 380 3.790 13 0 13
HB2 LYS 380 1.873 9 0 9
HB3 LYS 380 1.498 8 0 9
HG2 LYS 380 1.622 4 0 11
HG3 LYS 380 1.168 5 0 11
QD LYS 380 1.742 9 1 12
HE2 LYS 380 3.081 11 1 8
HE3 LYS 380 2.984 10 1 8
H GLU 381 8.707 8 0 11
HA GLU 381 3.833 6 0 6
HB2 GLU 381 2.013 12 0 5
HB3 GLU 381 1.939 9 0 5
HG2 GLU 381 2.417 3 0 7
HG3 GLU 381 2.220 1 0 7
H GLN 382 7.849 5 0 10
HA GLN 382 3.952 8 0 5
QB GLN 382 1.998 0 0 12
QG GLN 382 2.445 2 0 8
H MET 383 8.241 12 1 11
HA MET 383 3.662 11 0 13
HG2 MET 383 2.595 12 1 13
QE MET 383 1.774 24 0 18
H LEU 384 8.048 7 2 9
HA LEU 384 3.763 10 2 9
HG LEU 384 1.819 5 1 9
H GLU 385 7.872 12 0 7
HA GLU 385 4.073 3 0 12
QB GLU 385 2.122 3 0 8
HG2 GLU 385 2.390 3 0 7
HG3 GLU 385 2.259 1 0 7
H LEU 386 7.190 16 2 10
HA LEU 386 4.190 10 0 9
HB2 LEU 386 1.765 7 0 12
HB3 LEU 386 1.338 8 0 12
HG LEU 386 1.806 8 0 9
QD1 LEU 386 0.667 12 0 18
QD2 LEU 386 0.888 12 0 18
H LEU 387 7.569 13 2 13
HB3 LEU 387 1.690 5 2 13
QD1 LEU 387 0.738 17 7 26
H VAL 388 8.961 13 3 11
HB VAL 388 2.323 8 2 12
QG1 VAL 388 0.905 23 9 34
H LEU 389 8.509 12 1 15
HA LEU 389 3.935 6 1 17
HB2 LEU 389 2.266 4 0 13
HB3 LEU 389 1.333 3 0 13
HG LEU 389 1.732 2 0 7
QD1 LEU 389 0.814 10 0 31
QD2 LEU 389 0.736 13 0 31
H GLU 390 7.747 11 0 8
HA GLU 390 4.037 3 0 8
QG GLU 390 2.139 2 0 4
HA GLN 391 3.969 7 1 4
QB GLN 391 1.685 5 3 16
HG2 GLN 391 1.838 6 2 15
HG3 GLN 391 1.279 6 3 15
HE21 GLN 391 6.673 5 1 11
HE22 GLN 391 6.443 3 0 11
HB2 PHE 392 3.102 4 2 16
HB3 PHE 392 3.051 11 4 16
H LEU 393 8.134 8 2 13
HA LEU 393 3.752 4 0 10
HB2 LEU 393 1.930 2 0 10
HB3 LEU 393 1.369 0 0 10
HG LEU 393 1.996 4 0 11
QD1 LEU 393 0.933 8 0 23
QD2 LEU 393 0.796 13 0 23
H GLY 394 7.775 4 0 6
HA2 GLY 394 3.757 1 0 5
HA3 GLY 394 3.788 3 0 5
H ALA 395 7.614 4 1 7
HA ALA 395 4.497 1 0 5
H LEU 396 6.934 5 0 12
HA LEU 396 4.066 6 2 10
HB2 LEU 396 1.544 2 0 19
HB3 LEU 396 0.918 7 2 19
HG LEU 396 1.874 4 0 10
QD1 LEU 396 0.540 15 3 31
QD2 LEU 396 -0.073 19 8 31
HA PRO 397 4.765 3 0 4
HB2 PRO 397 2.582 3 0 14
HB3 PRO 397 2.034 1 0 14
HG2 PRO 397 2.284 4 1 13
HG3 PRO 397 2.099 2 1 13
HD2 PRO 397 3.818 3 2 17
HD3 PRO 397 3.236 7 4 17
HA PRO 398 4.161 0 0 5
HB2 PRO 398 2.399 0 0 6
HB3 PRO 398 1.988 0 0 6
HG2 PRO 398 2.187 0 0 8
HG3 PRO 398 2.101 2 0 8
HD2 PRO 398 3.897 0 0 9
HD3 PRO 398 3.835 2 0 9
H GLU 399 9.547 1 0 13
HA GLU 399 4.151 0 0 5
QB GLU 399 2.045 0 0 4
QG GLU 399 2.338 2 0 12
H ILE 400 7.361 3 0 14
HA ILE 400 4.010 0 0 13
HB ILE 400 1.815 2 0 13
QG2 ILE 400 0.898 6 0 26
HG12 ILE 400 1.577 2 0 14
HG13 ILE 400 1.165 2 0 14
QD1 ILE 400 0.878 10 3 19
H GLN 401 8.498 1 0 13
HA GLN 401 3.561 2 0 11
HB2 GLN 401 2.056 0 0 11
HB3 GLN 401 1.950 0 0 11
HG2 GLN 401 2.374 1 0 13
HG3 GLN 401 2.052 0 0 13
HE21 GLN 401 7.621 1 0 12
HE22 GLN 401 6.714 0 0 12
H ALA 402 8.082 0 0 6
HA ALA 402 4.132 0 0 5
QB ALA 402 1.446 0 0 4
H ARG 403 7.356 1 0 11
HA ARG 403 4.182 0 0 6
HB2 ARG 403 1.995 0 0 13
HB3 ARG 403 1.916 0 0 13
HG2 ARG 403 1.833 0 0 9
HG3 ARG 403 1.744 0 0 9
QD ARG 403 3.244 0 0 7
H VAL 404 7.966 1 0 10
HA VAL 404 3.797 0 0 14
HB VAL 404 1.965 2 0 15
QQG VAL 404 0.870 7 0 34
H GLN 405 8.577 0 0 7
HA GLN 405 3.973 0 0 5
QB GLN 405 2.094 0 0 7
QG GLN 405 2.400 0 0 7
HE21 GLN 405 7.257 0 0 6
HE22 GLN 405 6.696 1 0 6
H GLY 406 8.067 0 0 5
QA GLY 406 3.951 0 0 2
H GLN 407 7.462 0 0 8
HA GLN 407 4.327 0 0 4
QB GLN 407 2.299 0 0 12
QG GLN 407 2.438 0 0 8
HE21 GLN 407 7.486 0 0 11
HE22 GLN 407 6.899 0 0 11
H ARG 408 8.017 0 0 7
HA ARG 408 4.315 0 0 6
HB2 ARG 408 1.764 0 0 5
HB3 ARG 408 1.710 0 0 5
QG ARG 408 1.528 0 0 6
HD2 ARG 408 3.271 0 0 4
HD3 ARG 408 3.145 0 0 4
HA PRO 409 4.462 0 0 5
HB2 PRO 409 1.990 0 0 17
HB3 PRO 409 1.886 1 0 17
HG2 PRO 409 2.105 0 0 15
HG3 PRO 409 1.749 0 0 15
HD2 PRO 409 3.661 0 0 11
HD3 PRO 409 3.599 0 0 11
H GLY 410 8.920 0 0 11
HA2 GLY 410 3.819 0 0 6
HA3 GLY 410 4.280 0 0 6
H SER 411 7.454 2 0 15
HA SER 411 5.020 1 0 9
HB2 SER 411 4.309 1 0 11
HB3 SER 411 3.993 0 0 11
HA PRO 412 3.979 10 3 14
HB2 PRO 412 2.097 10 4 23
HB3 PRO 412 1.908 6 4 23
HG2 PRO 412 2.536 9 3 15
HG3 PRO 412 1.822 8 3 15
HD2 PRO 412 4.133 5 0 14
HD3 PRO 412 3.806 4 0 14
H GLU 413 8.930 10 3 15
HA GLU 413 3.798 15 3 11
HB2 GLU 413 2.016 7 0 8
HB3 GLU 413 1.918 6 0 8
HG3 GLU 413 2.224 5 2 7
H GLU 414 7.829 5 0 11
HA GLU 414 4.087 4 0 5
QB GLU 414 2.113 3 0 11
HG2 GLU 414 2.390 0 0 7
HG3 GLU 414 2.270 0 0 7
H ALA 415 7.947 10 1 9
HA ALA 415 3.936 11 0 12
QB ALA 415 1.405 11 1 25
H ALA 417 7.760 9 3 11
HA ALA 417 4.241 1 0 6
QB ALA 417 1.522 5 0 8
H LEU 418 7.833 3 0 10
HA LEU 418 4.192 0 0 6
HB2 LEU 418 2.120 0 0 14
HB3 LEU 418 1.466 0 0 14
HG LEU 418 1.934 0 0 11
QD1 LEU 418 0.930 5 0 32
QD2 LEU 418 0.913 5 0 32
H VAL 419 7.903 6 0 13
HA VAL 419 3.487 2 0 14
HB VAL 419 2.270 2 0 10
QG1 VAL 419 1.094 7 1 37
QG2 VAL 419 0.982 12 5 37
H ASP 420 8.391 3 1 10
HA ASP 420 4.562 1 0 13
HB2 ASP 420 2.804 2 1 13
HB3 ASP 420 2.719 2 1 13
H GLY 421 7.966 5 1 7
QA GLY 421 3.976 2 0 2
H LEU 422 7.645 0 0 10
HA LEU 422 4.310 0 0 7
HB2 LEU 422 1.848 0 0 8
HB3 LEU 422 1.569 0 0 8
HG LEU 422 1.934 2 0 7
QD1 LEU 422 0.867 1 0 28
QD2 LEU 422 0.866 2 0 28
H ARG 423 7.804 1 0 9
HA ARG 423 4.326 0 0 8
QB ARG 423 1.973 1 0 7
HG2 ARG 423 1.822 3 0 7
HG3 ARG 423 1.753 2 0 7
QD ARG 423 3.322 6 3 14
H ARG 424 8.002 0 0 8
HA ARG 424 4.366 0 0 5
HB2 ARG 424 1.897 1 0 5
HB3 ARG 424 1.799 0 0 5
QG ARG 424 1.680 0 0 5
QD ARG 424 3.221 0 0 3
H GLU 425 8.249 1 0 5
HA GLU 425 4.588 0 0 6
HB2 GLU 425 2.058 2 0 6
HB3 GLU 425 1.935 0 0 6
QG GLU 425 2.304 1 0 5
HA PRO 426 4.437 2 0 4
HB2 PRO 426 2.312 1 0 5
HB3 PRO 426 1.981 1 0 5
QG PRO 426 2.067 1 0 5
HD2 PRO 426 3.822 1 0 8
HD3 PRO 426 3.732 0 0 8
H GLY 427 8.491 0 0 3
QA GLY 427 3.967 0 0 2
H GLY 428 7.940 1 0 3
QA GLY 428 3.838 0 0 1
Peaks:
selected : 5230
in n15no.peaks : 1293
in c13no.peaks : 3492
in c13ar.peaks : 261
in fc12no.peaks : 184
assigned : 4799
unassigned : 431
in n15no.peaks : 108
in c13no.peaks : 222
in c13ar.peaks : 39
in fc12no.peaks : 62
with diagonal assignment : 500
Cross peaks:
with off-diagonal assignment : 4299
with unique assignment : 3522
with short-range assignment |i-j|<=1: 2836
with medium-range assignment 1<|i-j|<5 : 708
with long-range assignment |i-j|>=5: 755
Comparison with reference assignment:
Cross peaks with reference assignment : 3119
with identical reference assignment : 2562
with compatible reference assignment : 3078
with incompatible reference assignment : 29
with additional reference assignment : 12
with additional assignment : 1192