___________________________________________________________________
CYANA 1.0.6 (pgi)
Copyright (c) 2002 Peter Guntert
Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann
All rights reserved.
___________________________________________________________________
cyana> - at3g01050: read lib /usr/local/lib/cyana/lib/cyana.lib
Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types.
- at3g01050: read seq ./at3g01050.seq
Sequence file "./at3g01050.seq" read, 101 residues.
- at3g01050: peakcheck peaks=c13no_54,n15no_54,c13no_ar_53 prot=at3g01050_final
------------------------------------------------------------
Peak list : c13no_54
Proton list: at3g01050_final
- peakcheck: read prot at3g01050_final unknown=warn
Chemical shift list "at3g01050_final.prot" read, 1043 chemical shifts.
- peakcheck: read peaks c13no_54
Peak list "c13no_54.peaks" read, 2239 peaks, 1674 assignments.
- peakcheck: atom shift unusual
Atom shift limit1 - limit2
HE3 LYS+ 63 3.282 1.310 3.230
N ALA 70 134.559 113.700 133.900
HB2 LYS+ 78 2.383 0.780 2.300
CG LYS+ 78 27.188 20.900 26.440
CG LYS+ 108 29.224 20.900 26.440
CD LYS+ 110 38.000 25.400 33.500
6 shifts outside expected range.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HN GLN 16 8.173 8.194 0.051 5
HN LEU 17 8.955 8.986 0.031 5
HN GLU- 18 8.482 8.509 0.042 8
HG13 ILE 19 1.685 1.673 0.039 6
HA LYS+ 20 4.722 4.757 0.035 3
HN PHE 21 8.939 8.963 0.042 5
HB3 PHE 21 2.724 2.737 0.038 11
HN LEU 23 9.288 9.312 0.034 10
QD1 LEU 23 0.586 0.586 0.032 32
HN ASP- 25 7.608 7.633 0.031 2
HA PRO 31 4.995 4.986 0.033 5
HN ALA 33 8.193 8.209 0.034 4
HA THR 39 4.712 4.789 0.080 2
HB THR 39 4.815 4.759 0.056 2
HN LYS+ 44 7.887 7.919 0.046 5
HA LYS+ 44 3.529 3.523 0.045 20
HB3 GLU- 45 2.237 2.239 0.200 10
QG2 ILE 48 0.683 0.716 0.043 16
HG13 ILE 48 1.459 1.465 0.030 8
CB SER 49 63.546 63.538 0.996 5
CG GLU- 50 37.014 36.708 0.411 3
HN LYS+ 55 7.811 7.837 0.038 5
HB3 LYS+ 55 1.946 1.776 0.170 7
CG LYS+ 55 25.848 25.250 0.598 3
HG3 LYS+ 55 1.430 1.398 0.032 5
HN GLU- 56 8.735 8.776 0.045 4
HA PRO 59 4.245 4.261 0.031 7
HN LYS+ 63 7.829 7.847 0.031 5
HB3 GLU- 64 2.023 2.025 0.337 6
HG3 GLU- 64 2.027 2.055 0.251 7
HA VAL 65 4.181 4.203 0.030 4
HB VAL 65 2.098 2.012 0.088 6
HB3 LYS+ 66 1.662 1.657 0.030 8
HN SER 69 8.785 8.814 0.036 5
HA GLU- 75 4.262 4.222 0.048 4
CG LYS+ 78 27.188 26.764 0.458 15
HG3 LYS+ 78 1.376 1.372 0.263 13
HG3 LYS+ 81 1.357 1.342 0.041 5
CB ARG+ 84 31.938 31.565 0.490 9
HA PRO 86 4.409 4.475 0.066 3
HD3 PRO 86 3.819 3.828 0.043 7
HN ASN 89 8.276 8.301 0.078 3
HD21 ASN 89 7.638 7.262 0.750 2
HG LEU 90 1.438 1.627 0.189 4
QD2 LEU 90 0.815 0.836 0.032 5
HA ALA 91 4.383 4.238 0.145 1
QB ALA 91 1.424 1.366 0.058 5
HN ALA 93 7.802 7.826 0.035 3
HG3 MET 97 2.215 2.198 0.036 8
QG2 VAL 99 0.958 0.952 0.032 18
HB ILE 101 2.070 2.064 0.031 13
QG2 ILE 101 0.701 0.716 0.037 16
HE22 GLN 102 7.310 7.339 0.038 2
HA ALA 103 4.535 4.545 0.033 3
HB VAL 105 2.122 2.026 0.096 1
HA LYS+ 108 4.238 4.270 0.033 5
HB3 LYS+ 108 1.795 1.791 0.197 5
57 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
16 1 0.074 HA THR 39
78 2 0.032 QG2 VAL 99
364 3 -0.996 CB SER 49
389 1 -0.096 HB VAL 105
673 2 -0.053 QB ALA 91
674 2 -0.058 QB ALA 91
679 1 -0.145 HA ALA 91
679 2 -0.058 QB ALA 91
733 1 -0.041 HG3 LYS+ 81
935 1 0.036 HG3 MET 97
940 1 -0.039 HG13 ILE 19
950 2 0.033 QG2 ILE 48
951 2 0.032 QG2 ILE 48
952 2 0.034 QG2 ILE 48
953 2 0.033 QG2 ILE 48
954 2 0.034 QG2 ILE 48
955 2 0.037 QG2 ILE 48
960 1 0.038 QG2 ILE 48
960 2 0.033 QG2 ILE 48
963 2 0.036 QG2 ILE 48
991 2 -0.038 HA GLU- 75
1005 2 0.032 HA LYS+ 108
1051 1 0.197 HB3 LYS+ 108
1051 2 0.032 HA LYS+ 108
1158 1 0.032 QG2 ILE 48
1268 1 0.030 HA VAL 65
1321 1 0.033 HA ALA 103
1374 1 0.031 HN LEU 17
1375 1 0.031 HN LEU 17
1757 1 0.038 HB3 PHE 21
1767 1 -0.078 HN ASN 89
1770 1 -0.750 HD21 ASN 89
1800 1 0.042 QG2 ILE 48
1801 2 0.032 HG3 GLU- 64
1805 2 0.251 HG3 GLU- 64
1836 3 -0.411 CG GLU- 50
1938 2 -0.088 HB VAL 65
1952 2 -0.086 HB VAL 65
1963 1 0.032 HA LYS+ 108
2049 1 -0.170 HB3 LYS+ 55
2049 2 -0.170 HB3 LYS+ 55
2057 2 -0.170 HB3 LYS+ 55
2068 1 0.039 HD3 PRO 86
2105 2 0.337 HB3 GLU- 64
2124 3 -0.490 CB ARG+ 84
2128 3 -0.413 CB ARG+ 84
2154 1 0.043 HN GLU- 56
2155 1 0.035 HN GLU- 56
2533 1 0.064 HA PRO 86
2636 3 -0.458 CG LYS+ 78
2641 3 -0.442 CG LYS+ 78
2667 1 0.036 HN SER 69
2694 1 0.032 HN LYS+ 55
2694 2 -0.032 HG3 LYS+ 55
2694 3 -0.598 CG LYS+ 55
2851 1 0.037 QG2 ILE 48
2865 1 0.034 HN LEU 23
2941 2 0.032 QD2 LEU 90
2991 1 -0.086 HB VAL 65
3302 1 -0.048 QB ALA 91
3302 2 -0.058 QB ALA 91
3389 2 0.032 QD2 LEU 90
3448 3 -0.424 CG LYS+ 78
3449 3 -0.424 CG LYS+ 78
3450 3 -0.424 CG LYS+ 78
3459 1 0.031 HN LEU 17
3485 1 0.046 HN LYS+ 44
3491 2 0.189 HG LEU 90
3500 1 0.031 HN LEU 17
3514 1 0.030 HN GLU- 18
3560 2 -0.200 HB3 GLU- 45
3571 1 0.032 HN LYS+ 44
3574 1 0.031 HA PRO 59
3614 1 0.038 HE22 GLN 102
3635 1 -0.033 HA PRO 31
3682 1 0.042 HN PHE 21
3687 1 0.031 HN ASP- 25
3721 1 0.032 QD1 LEU 23
3735 1 0.255 HG3 LYS+ 78
3736 1 0.263 HG3 LYS+ 78
3751 1 0.042 HN GLU- 18
3805 2 0.033 QG2 ILE 48
3806 2 0.033 QG2 ILE 48
3926 1 0.030 HG13 ILE 48
3927 1 0.043 QG2 ILE 48
3934 1 0.039 HN GLU- 56
3972 1 -0.031 HB ILE 101
3974 1 -0.031 HB ILE 101
4028 1 0.030 HN GLU- 18
4030 1 0.031 HN LEU 17
4058 1 -0.078 HB VAL 65
4058 2 -0.086 HB VAL 65
4063 2 -0.088 HB VAL 65
4070 1 0.035 HN ALA 93
4135 2 0.332 HB3 GLU- 64
4140 1 -0.045 HA LYS+ 44
4142 1 0.032 HN LYS+ 44
4156 2 -0.032 HG3 LYS+ 55
4156 3 -0.598 CG LYS+ 55
4162 1 0.045 HN GLU- 56
4179 1 0.034 HN LEU 23
4268 1 0.051 HN GLN 16
4270 1 0.039 HD3 PRO 86
4272 1 0.066 HA PRO 86
4273 1 0.066 HA PRO 86
4279 1 0.043 HD3 PRO 86
4282 1 0.188 HG LEU 90
4282 2 0.189 HG LEU 90
4283 2 0.189 HG LEU 90
4305 3 -0.413 CB ARG+ 84
4306 3 -0.413 CB ARG+ 84
4315 1 -0.048 HA GLU- 75
4315 2 -0.042 HA GLU- 75
4319 2 -0.038 HA GLU- 75
4354 1 0.030 QG2 ILE 101
4360 1 0.037 QG2 ILE 101
4366 2 -0.170 HB3 LYS+ 55
4368 2 -0.032 HG3 LYS+ 55
4368 3 -0.598 CG LYS+ 55
4369 2 -0.170 HB3 LYS+ 55
4416 1 0.030 HB3 LYS+ 66
4419 1 -0.056 HB THR 39
4420 3 -0.458 CG LYS+ 78
4421 3 -0.458 CG LYS+ 78
4423 3 -0.424 CG LYS+ 78
4424 3 -0.424 CG LYS+ 78
4425 3 -0.424 CG LYS+ 78
4426 3 -0.424 CG LYS+ 78
4427 3 -0.424 CG LYS+ 78
4428 3 -0.424 CG LYS+ 78
4429 3 -0.424 CG LYS+ 78
4460 1 0.034 HN ALA 33
4462 1 0.035 HA LYS+ 20
4463 1 0.035 HA LYS+ 20
4466 2 -0.170 HB3 LYS+ 55
4470 1 0.038 HN LYS+ 55
4513 1 0.080 HA THR 39
4514 1 -0.056 HB THR 39
4532 1 0.036 HN ASN 89
4555 2 -0.170 HB3 LYS+ 55
4568 1 0.031 HN LYS+ 63
4570 1 0.032 HA LYS+ 108
4570 2 0.033 HA LYS+ 108
143 deviations larger than tolerance.
------------------------------------------------------------
Peak list : n15no_54
Proton list: at3g01050_final
- peakcheck: read prot at3g01050_final unknown=warn
Chemical shift list "at3g01050_final.prot" read, 1043 chemical shifts.
- peakcheck: read peaks n15no_54
Peak list "n15no_54.peaks" read, 2239 peaks, 1674 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HN GLN 16 8.173 8.194 0.051 5
HN LEU 17 8.955 8.986 0.031 5
HN GLU- 18 8.482 8.509 0.042 8
HG13 ILE 19 1.685 1.673 0.039 6
HA LYS+ 20 4.722 4.757 0.035 3
HN PHE 21 8.939 8.963 0.042 5
HB3 PHE 21 2.724 2.737 0.038 11
HN LEU 23 9.288 9.312 0.034 10
QD1 LEU 23 0.586 0.586 0.032 32
HN ASP- 25 7.608 7.633 0.031 2
HA PRO 31 4.995 4.986 0.033 5
HN ALA 33 8.193 8.209 0.034 4
HA THR 39 4.712 4.789 0.080 2
HB THR 39 4.815 4.759 0.056 2
HN LYS+ 44 7.887 7.919 0.046 5
HA LYS+ 44 3.529 3.523 0.045 20
HB3 GLU- 45 2.237 2.239 0.200 10
QG2 ILE 48 0.683 0.716 0.043 16
HG13 ILE 48 1.459 1.465 0.030 8
CB SER 49 63.546 63.538 0.996 5
CG GLU- 50 37.014 36.708 0.411 3
HN LYS+ 55 7.811 7.837 0.038 5
HB3 LYS+ 55 1.946 1.776 0.170 7
CG LYS+ 55 25.848 25.250 0.598 3
HG3 LYS+ 55 1.430 1.398 0.032 5
HN GLU- 56 8.735 8.776 0.045 4
HA PRO 59 4.245 4.261 0.031 7
HN LYS+ 63 7.829 7.847 0.031 5
HB3 GLU- 64 2.023 2.025 0.337 6
HG3 GLU- 64 2.027 2.055 0.251 7
HA VAL 65 4.181 4.203 0.030 4
HB VAL 65 2.098 2.012 0.088 6
HB3 LYS+ 66 1.662 1.657 0.030 8
HN SER 69 8.785 8.814 0.036 5
HA GLU- 75 4.262 4.222 0.048 4
CG LYS+ 78 27.188 26.764 0.458 15
HG3 LYS+ 78 1.376 1.372 0.263 13
HG3 LYS+ 81 1.357 1.342 0.041 5
CB ARG+ 84 31.938 31.565 0.490 9
HA PRO 86 4.409 4.475 0.066 3
HD3 PRO 86 3.819 3.828 0.043 7
HN ASN 89 8.276 8.301 0.078 3
HD21 ASN 89 7.638 7.262 0.750 2
HG LEU 90 1.438 1.627 0.189 4
QD2 LEU 90 0.815 0.836 0.032 5
HA ALA 91 4.383 4.238 0.145 1
QB ALA 91 1.424 1.366 0.058 5
HN ALA 93 7.802 7.826 0.035 3
HG3 MET 97 2.215 2.198 0.036 8
QG2 VAL 99 0.958 0.952 0.032 18
HB ILE 101 2.070 2.064 0.031 13
QG2 ILE 101 0.701 0.716 0.037 16
HE22 GLN 102 7.310 7.339 0.038 2
HA ALA 103 4.535 4.545 0.033 3
HB VAL 105 2.122 2.026 0.096 1
HA LYS+ 108 4.238 4.270 0.033 5
HB3 LYS+ 108 1.795 1.791 0.197 5
57 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
16 1 0.074 HA THR 39
78 2 0.032 QG2 VAL 99
364 3 -0.996 CB SER 49
389 1 -0.096 HB VAL 105
673 2 -0.053 QB ALA 91
674 2 -0.058 QB ALA 91
679 1 -0.145 HA ALA 91
679 2 -0.058 QB ALA 91
733 1 -0.041 HG3 LYS+ 81
935 1 0.036 HG3 MET 97
940 1 -0.039 HG13 ILE 19
950 2 0.033 QG2 ILE 48
951 2 0.032 QG2 ILE 48
952 2 0.034 QG2 ILE 48
953 2 0.033 QG2 ILE 48
954 2 0.034 QG2 ILE 48
955 2 0.037 QG2 ILE 48
960 1 0.038 QG2 ILE 48
960 2 0.033 QG2 ILE 48
963 2 0.036 QG2 ILE 48
991 2 -0.038 HA GLU- 75
1005 2 0.032 HA LYS+ 108
1051 1 0.197 HB3 LYS+ 108
1051 2 0.032 HA LYS+ 108
1158 1 0.032 QG2 ILE 48
1268 1 0.030 HA VAL 65
1321 1 0.033 HA ALA 103
1374 1 0.031 HN LEU 17
1375 1 0.031 HN LEU 17
1757 1 0.038 HB3 PHE 21
1767 1 -0.078 HN ASN 89
1770 1 -0.750 HD21 ASN 89
1800 1 0.042 QG2 ILE 48
1801 2 0.032 HG3 GLU- 64
1805 2 0.251 HG3 GLU- 64
1836 3 -0.411 CG GLU- 50
1938 2 -0.088 HB VAL 65
1952 2 -0.086 HB VAL 65
1963 1 0.032 HA LYS+ 108
2049 1 -0.170 HB3 LYS+ 55
2049 2 -0.170 HB3 LYS+ 55
2057 2 -0.170 HB3 LYS+ 55
2068 1 0.039 HD3 PRO 86
2105 2 0.337 HB3 GLU- 64
2124 3 -0.490 CB ARG+ 84
2128 3 -0.413 CB ARG+ 84
2154 1 0.043 HN GLU- 56
2155 1 0.035 HN GLU- 56
2533 1 0.064 HA PRO 86
2636 3 -0.458 CG LYS+ 78
2641 3 -0.442 CG LYS+ 78
2667 1 0.036 HN SER 69
2694 1 0.032 HN LYS+ 55
2694 2 -0.032 HG3 LYS+ 55
2694 3 -0.598 CG LYS+ 55
2851 1 0.037 QG2 ILE 48
2865 1 0.034 HN LEU 23
2941 2 0.032 QD2 LEU 90
2991 1 -0.086 HB VAL 65
3302 1 -0.048 QB ALA 91
3302 2 -0.058 QB ALA 91
3389 2 0.032 QD2 LEU 90
3448 3 -0.424 CG LYS+ 78
3449 3 -0.424 CG LYS+ 78
3450 3 -0.424 CG LYS+ 78
3459 1 0.031 HN LEU 17
3485 1 0.046 HN LYS+ 44
3491 2 0.189 HG LEU 90
3500 1 0.031 HN LEU 17
3514 1 0.030 HN GLU- 18
3560 2 -0.200 HB3 GLU- 45
3571 1 0.032 HN LYS+ 44
3574 1 0.031 HA PRO 59
3614 1 0.038 HE22 GLN 102
3635 1 -0.033 HA PRO 31
3682 1 0.042 HN PHE 21
3687 1 0.031 HN ASP- 25
3721 1 0.032 QD1 LEU 23
3735 1 0.255 HG3 LYS+ 78
3736 1 0.263 HG3 LYS+ 78
3751 1 0.042 HN GLU- 18
3805 2 0.033 QG2 ILE 48
3806 2 0.033 QG2 ILE 48
3926 1 0.030 HG13 ILE 48
3927 1 0.043 QG2 ILE 48
3934 1 0.039 HN GLU- 56
3972 1 -0.031 HB ILE 101
3974 1 -0.031 HB ILE 101
4028 1 0.030 HN GLU- 18
4030 1 0.031 HN LEU 17
4058 1 -0.078 HB VAL 65
4058 2 -0.086 HB VAL 65
4063 2 -0.088 HB VAL 65
4070 1 0.035 HN ALA 93
4135 2 0.332 HB3 GLU- 64
4140 1 -0.045 HA LYS+ 44
4142 1 0.032 HN LYS+ 44
4156 2 -0.032 HG3 LYS+ 55
4156 3 -0.598 CG LYS+ 55
4162 1 0.045 HN GLU- 56
4179 1 0.034 HN LEU 23
4268 1 0.051 HN GLN 16
4270 1 0.039 HD3 PRO 86
4272 1 0.066 HA PRO 86
4273 1 0.066 HA PRO 86
4279 1 0.043 HD3 PRO 86
4282 1 0.188 HG LEU 90
4282 2 0.189 HG LEU 90
4283 2 0.189 HG LEU 90
4305 3 -0.413 CB ARG+ 84
4306 3 -0.413 CB ARG+ 84
4315 1 -0.048 HA GLU- 75
4315 2 -0.042 HA GLU- 75
4319 2 -0.038 HA GLU- 75
4354 1 0.030 QG2 ILE 101
4360 1 0.037 QG2 ILE 101
4366 2 -0.170 HB3 LYS+ 55
4368 2 -0.032 HG3 LYS+ 55
4368 3 -0.598 CG LYS+ 55
4369 2 -0.170 HB3 LYS+ 55
4416 1 0.030 HB3 LYS+ 66
4419 1 -0.056 HB THR 39
4420 3 -0.458 CG LYS+ 78
4421 3 -0.458 CG LYS+ 78
4423 3 -0.424 CG LYS+ 78
4424 3 -0.424 CG LYS+ 78
4425 3 -0.424 CG LYS+ 78
4426 3 -0.424 CG LYS+ 78
4427 3 -0.424 CG LYS+ 78
4428 3 -0.424 CG LYS+ 78
4429 3 -0.424 CG LYS+ 78
4460 1 0.034 HN ALA 33
4462 1 0.035 HA LYS+ 20
4463 1 0.035 HA LYS+ 20
4466 2 -0.170 HB3 LYS+ 55
4470 1 0.038 HN LYS+ 55
4513 1 0.080 HA THR 39
4514 1 -0.056 HB THR 39
4532 1 0.036 HN ASN 89
4555 2 -0.170 HB3 LYS+ 55
4568 1 0.031 HN LYS+ 63
4570 1 0.032 HA LYS+ 108
4570 2 0.033 HA LYS+ 108
143 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13no_ar_53
Proton list: at3g01050_final
- peakcheck: read prot at3g01050_final unknown=warn
Chemical shift list "at3g01050_final.prot" read, 1043 chemical shifts.
- peakcheck: read peaks c13no_ar_53
Peak list "c13no_ar_53.peaks" read, 226 peaks, 108 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HB3 PHE 21 2.724 2.755 0.031 1
HB3 LYS+ 55 1.946 1.774 0.172 1
HB3 LYS+ 78 2.147 2.178 0.031 1
3 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
300 1 0.031 HB3 PHE 21
342 1 -0.172 HB3 LYS+ 55
474 1 0.031 HB3 LYS+ 78
3 deviations larger than tolerance.
- at3g01050: read prot ./at3g01050_final.prot
Chemical shift list "./at3g01050_final.prot" read, 1043 chemical shifts.
- at3g01050: read peaks ./c13no_54.peaks assigned integrated
Peak list "./c13no_54.peaks" read, 1674 peaks, 1674 assignments.
- at3g01050: peaks set volume=abs(volume)
Volume of 1674 peaks set.
- at3g01050: atom shift check
Atom Residue Shift Median Deviation Peaks
HN GLN 16 8.173 8.194 0.051 5
HN LEU 17 8.955 8.986 0.031 5
HN GLU- 18 8.482 8.509 0.042 8
HG13 ILE 19 1.685 1.673 0.039 6
HA LYS+ 20 4.722 4.757 0.035 3
HN PHE 21 8.939 8.963 0.042 5
HB3 PHE 21 2.724 2.737 0.038 11
HN LEU 23 9.288 9.312 0.034 10
QD1 LEU 23 0.586 0.586 0.032 32
HN ASP- 25 7.608 7.633 0.031 2
HA PRO 31 4.995 4.986 0.033 4
HN ALA 33 8.193 8.209 0.034 4
HA THR 39 4.712 4.789 0.080 2
HB THR 39 4.815 4.759 0.056 2
HN LYS+ 44 7.887 7.919 0.046 5
HA LYS+ 44 3.529 3.523 0.045 18
HB3 GLU- 45 2.237 2.239 0.200 10
QG2 ILE 48 0.683 0.716 0.043 16
HG13 ILE 48 1.459 1.465 0.030 8
CB SER 49 63.546 63.538 0.996 3
CG GLU- 50 37.014 36.708 0.411 3
HN LYS+ 55 7.811 7.837 0.038 5
HB3 LYS+ 55 1.946 1.776 0.170 7
CG LYS+ 55 25.848 25.250 0.598 3
HG3 LYS+ 55 1.430 1.398 0.032 5
HN GLU- 56 8.735 8.776 0.045 4
HA PRO 59 4.245 4.261 0.031 7
HN LYS+ 63 7.829 7.847 0.031 5
HB3 GLU- 64 2.023 2.025 0.337 6
HG3 GLU- 64 2.027 2.055 0.251 7
HA VAL 65 4.181 4.203 0.030 4
HB VAL 65 2.098 2.012 0.088 6
HB3 LYS+ 66 1.662 1.657 0.030 8
HN SER 69 8.785 8.814 0.036 5
HA GLU- 75 4.262 4.222 0.048 4
CG LYS+ 78 27.188 26.764 0.458 14
HG3 LYS+ 78 1.376 1.372 0.263 12
HG3 LYS+ 81 1.357 1.342 0.041 5
CB ARG+ 84 31.938 31.565 0.490 7
HA PRO 86 4.409 4.475 0.066 3
HD3 PRO 86 3.819 3.828 0.043 7
HN ASN 89 8.276 8.301 0.078 3
HD21 ASN 89 7.638 7.262 0.750 2
HG LEU 90 1.438 1.627 0.189 4
QD2 LEU 90 0.815 0.836 0.032 5
HA ALA 91 4.383 4.238 0.145 1
QB ALA 91 1.424 1.366 0.058 5
HN ALA 93 7.802 7.826 0.035 3
HG3 MET 97 2.215 2.198 0.036 8
QG2 VAL 99 0.958 0.953 0.032 17
HB ILE 101 2.070 2.064 0.031 12
QG2 ILE 101 0.701 0.717 0.037 15
HE22 GLN 102 7.310 7.339 0.038 2
HA ALA 103 4.535 4.545 0.033 3
HB VAL 105 2.122 2.026 0.096 1
HA LYS+ 108 4.238 4.270 0.033 5
HB3 LYS+ 108 1.795 1.791 0.197 5
57 shifts with spread larger than tolerance.
- at3g01050: caliba
Calibration class: backbone
426 of 1674 peaks, 426 of 1674 assignments selected.
Calibration function: 2.60E+06 * 1/d**6
375 upper limits added, 1 at lower, 0 at upper limit, average 3.41 A.
Calibration class: side-chain
599 of 1674 peaks, 599 of 1674 assignments selected.
599 of 1674 peaks, 599 of 1674 assignments selected.
Calibration function: 4.52E+05 * 1/d**4
416 upper limits added, 19 at lower, 35 at upper limit, average 4.12 A.
Calibration class: methyl
649 of 1674 peaks, 649 of 1674 assignments selected.
Calibration function: 1.51E+05 * 1/d**4
590 upper limits added, 10 at lower, 16 at upper limit, average 4.99 A.
- at3g01050: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 1381 upper limits, 1381 assignments.
- at3g01050: distance delete
1381 distance constraints deleted.
- at3g01050: read peaks ./n15no_54.peaks assigned integrated
Peak list "./n15no_54.peaks" read, 1674 peaks, 1674 assignments.
- at3g01050: peaks set volume=abs(volume)
Volume of 1674 peaks set.
- at3g01050: atom shift check
Atom Residue Shift Median Deviation Peaks
HN GLN 16 8.173 8.194 0.051 5
HN LEU 17 8.955 8.986 0.031 5
HN GLU- 18 8.482 8.509 0.042 8
HG13 ILE 19 1.685 1.673 0.039 6
HA LYS+ 20 4.722 4.757 0.035 3
HN PHE 21 8.939 8.963 0.042 5
HB3 PHE 21 2.724 2.737 0.038 11
HN LEU 23 9.288 9.312 0.034 10
QD1 LEU 23 0.586 0.586 0.032 32
HN ASP- 25 7.608 7.633 0.031 2
HA PRO 31 4.995 4.986 0.033 4
HN ALA 33 8.193 8.209 0.034 4
HA THR 39 4.712 4.789 0.080 2
HB THR 39 4.815 4.759 0.056 2
HN LYS+ 44 7.887 7.919 0.046 5
HA LYS+ 44 3.529 3.523 0.045 18
HB3 GLU- 45 2.237 2.239 0.200 10
QG2 ILE 48 0.683 0.716 0.043 16
HG13 ILE 48 1.459 1.465 0.030 8
CB SER 49 63.546 63.538 0.996 3
CG GLU- 50 37.014 36.708 0.411 3
HN LYS+ 55 7.811 7.837 0.038 5
HB3 LYS+ 55 1.946 1.776 0.170 7
CG LYS+ 55 25.848 25.250 0.598 3
HG3 LYS+ 55 1.430 1.398 0.032 5
HN GLU- 56 8.735 8.776 0.045 4
HA PRO 59 4.245 4.261 0.031 7
HN LYS+ 63 7.829 7.847 0.031 5
HB3 GLU- 64 2.023 2.025 0.337 6
HG3 GLU- 64 2.027 2.055 0.251 7
HA VAL 65 4.181 4.203 0.030 4
HB VAL 65 2.098 2.012 0.088 6
HB3 LYS+ 66 1.662 1.657 0.030 8
HN SER 69 8.785 8.814 0.036 5
HA GLU- 75 4.262 4.222 0.048 4
CG LYS+ 78 27.188 26.764 0.458 14
HG3 LYS+ 78 1.376 1.372 0.263 12
HG3 LYS+ 81 1.357 1.342 0.041 5
CB ARG+ 84 31.938 31.565 0.490 7
HA PRO 86 4.409 4.475 0.066 3
HD3 PRO 86 3.819 3.828 0.043 7
HN ASN 89 8.276 8.301 0.078 3
HD21 ASN 89 7.638 7.262 0.750 2
HG LEU 90 1.438 1.627 0.189 4
QD2 LEU 90 0.815 0.836 0.032 5
HA ALA 91 4.383 4.238 0.145 1
QB ALA 91 1.424 1.366 0.058 5
HN ALA 93 7.802 7.826 0.035 3
HG3 MET 97 2.215 2.198 0.036 8
QG2 VAL 99 0.958 0.953 0.032 17
HB ILE 101 2.070 2.064 0.031 12
QG2 ILE 101 0.701 0.717 0.037 15
HE22 GLN 102 7.310 7.339 0.038 2
HA ALA 103 4.535 4.545 0.033 3
HB VAL 105 2.122 2.026 0.096 1
HA LYS+ 108 4.238 4.270 0.033 5
HB3 LYS+ 108 1.795 1.791 0.197 5
57 shifts with spread larger than tolerance.
- at3g01050: caliba
Calibration class: backbone
426 of 1674 peaks, 426 of 1674 assignments selected.
Calibration function: 2.60E+06 * 1/d**6
375 upper limits added, 1 at lower, 0 at upper limit, average 3.41 A.
Calibration class: side-chain
599 of 1674 peaks, 599 of 1674 assignments selected.
599 of 1674 peaks, 599 of 1674 assignments selected.
Calibration function: 4.52E+05 * 1/d**4
416 upper limits added, 19 at lower, 35 at upper limit, average 4.12 A.
Calibration class: methyl
649 of 1674 peaks, 649 of 1674 assignments selected.
Calibration function: 1.51E+05 * 1/d**4
590 upper limits added, 10 at lower, 16 at upper limit, average 4.99 A.
- at3g01050: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 1381 upper limits, 1381 assignments.
- at3g01050: distance delete
1381 distance constraints deleted.
- at3g01050: atom shift check
Atom Residue Shift Median Deviation Peaks
HN GLN 16 8.173 8.194 0.051 5
HN LEU 17 8.955 8.986 0.031 5
HN GLU- 18 8.482 8.509 0.042 8
HG13 ILE 19 1.685 1.673 0.039 6
HA LYS+ 20 4.722 4.757 0.035 3
HN PHE 21 8.939 8.963 0.042 5
HB3 PHE 21 2.724 2.737 0.038 11
HN LEU 23 9.288 9.312 0.034 10
QD1 LEU 23 0.586 0.586 0.032 32
HN ASP- 25 7.608 7.633 0.031 2
HA PRO 31 4.995 4.986 0.033 4
HN ALA 33 8.193 8.209 0.034 4
HA THR 39 4.712 4.789 0.080 2
HB THR 39 4.815 4.759 0.056 2
HN LYS+ 44 7.887 7.919 0.046 5
HA LYS+ 44 3.529 3.523 0.045 18
HB3 GLU- 45 2.237 2.239 0.200 10
QG2 ILE 48 0.683 0.716 0.043 16
HG13 ILE 48 1.459 1.465 0.030 8
CB SER 49 63.546 63.538 0.996 3
CG GLU- 50 37.014 36.708 0.411 3
HN LYS+ 55 7.811 7.837 0.038 5
HB3 LYS+ 55 1.946 1.776 0.170 7
CG LYS+ 55 25.848 25.250 0.598 3
HG3 LYS+ 55 1.430 1.398 0.032 5
HN GLU- 56 8.735 8.776 0.045 4
HA PRO 59 4.245 4.261 0.031 7
HN LYS+ 63 7.829 7.847 0.031 5
HB3 GLU- 64 2.023 2.025 0.337 6
HG3 GLU- 64 2.027 2.055 0.251 7
HA VAL 65 4.181 4.203 0.030 4
HB VAL 65 2.098 2.012 0.088 6
HB3 LYS+ 66 1.662 1.657 0.030 8
HN SER 69 8.785 8.814 0.036 5
HA GLU- 75 4.262 4.222 0.048 4
CG LYS+ 78 27.188 26.764 0.458 14
HG3 LYS+ 78 1.376 1.372 0.263 12
HG3 LYS+ 81 1.357 1.342 0.041 5
CB ARG+ 84 31.938 31.565 0.490 7
HA PRO 86 4.409 4.475 0.066 3
HD3 PRO 86 3.819 3.828 0.043 7
HN ASN 89 8.276 8.301 0.078 3
HD21 ASN 89 7.638 7.262 0.750 2
HG LEU 90 1.438 1.627 0.189 4
QD2 LEU 90 0.815 0.836 0.032 5
HA ALA 91 4.383 4.238 0.145 1
QB ALA 91 1.424 1.366 0.058 5
HN ALA 93 7.802 7.826 0.035 3
HG3 MET 97 2.215 2.198 0.036 8
QG2 VAL 99 0.958 0.953 0.032 17
HB ILE 101 2.070 2.064 0.031 12
QG2 ILE 101 0.701 0.717 0.037 15
HE22 GLN 102 7.310 7.339 0.038 2
HA ALA 103 4.535 4.545 0.033 3
HB VAL 105 2.122 2.026 0.096 1
HA LYS+ 108 4.238 4.270 0.033 5
HB3 LYS+ 108 1.795 1.791 0.197 5
57 shifts with spread larger than tolerance.
- at3g01050: read peaks ./c13no_ar_53.peaks assigned integrated
Peak list "./c13no_ar_53.peaks" read, 108 peaks, 108 assignments.
- at3g01050: peaks set volume=abs(volume)
Volume of 108 peaks set.
- at3g01050: caliba bb=6.0E+06 dmax=6.0
Calibration class: backbone
1 of 108 peaks, 1 of 108 assignments selected.
Calibration function: 6.00E+06 * 1/d**6
0 upper limits added.
Calibration class: side-chain
70 of 108 peaks, 70 of 108 assignments selected.
70 of 108 peaks, 70 of 108 assignments selected.
Calibration function: 1.04E+06 * 1/d**4
57 upper limits added, 0 at lower, 19 at upper limit, average 6.94 A.
Calibration class: methyl
37 of 108 peaks, 37 of 108 assignments selected.
Calibration function: 3.47E+05 * 1/d**4
37 upper limits added, 0 at lower, 21 at upper limit, average 8.07 A.
- at3g01050: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 94 upper limits, 94 assignments.
- at3g01050: distance delete
94 distance constraints deleted.
- at3g01050: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 1381 upper limits, 1381 assignments.
- at3g01050: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 1381 upper limits, 1381 assignments.
- at3g01050: read upl c13no_ar_cal.upl append
Distance constraint file "c13no_ar_cal.upl" read, 94 upper limits, 94 assignments.
- at3g01050: distance modify
Number of modified constraints: 827
- at3g01050: distance check
Distance constraint Score
Upper HA LEU 23 - HB VAL 99 8.25
Upper HB VAL 40 - HA ASN 76 3.00
Upper HD3 LYS+ 20 - HB2 ASP- 28 10.75
Upper HG3 LYS+ 20 - HB3 ASP- 28 10.75
Upper HG12 ILE 19 - HB THR 95 11.00
Upper HG13 ILE 68 - HA VAL 73 10.25
Upper HB ILE 68 - HB2 HIS+ 98 12.25
Upper HG13 ILE 68 - HB3 HIS+ 98 12.25
Upper HB2 LYS+ 78 - QE TYR 83 5.50
Upper HZ PHE 21 - HB2 LEU 43 10.00
Upper HB ILE 68 - HN HIS+ 98 12.25
Upper HB3 LYS+ 20 - HD2 PRO 31 7.50
Upper HB2 PHE 21 - HB ILE 29 8.75
Upper QD PHE 34 - HA LEU 43 9.00
Upper HB2 ARG+ 22 - HA HIS+ 98 6.50
Upper HB3 GLU- 18 - HN LYS+ 32 3.75
Upper HA LYS+ 20 - HG3 LYS+ 32 5.75
Upper HE1 TRP 51 - HB2 LYS+ 55 6.75
Upper HB3 LYS+ 78 - QE TYR 83 5.50
Upper HD1 TRP 51 - HB2 LYS+ 55 6.75
Upper HG13 ILE 19 - HB THR 95 11.00
Upper QD1 LEU 23 - QG2 VAL 99 8.25
Upper QG1 VAL 47 - HE3 TRP 51 4.50
Upper QG1 VAL 40 - HA ASN 76 3.00
Upper HB3 SER 69 - QD1 LEU 74 8.75
Upper QE PHE 21 - QG2 THR 46 2.50
Upper QD1 ILE 68 - HA VAL 73 10.25
Upper HN ILE 19 - QB ALA 33 10.00
Upper QD1 ILE 29 - HE3 TRP 51 4.50
Upper QD1 ILE 29 - HD2 PRO 52 4.00
Upper QD1 ILE 48 - HN THR 61 5.00
Upper QD1 ILE 48 - QG2 THR 61 5.00
Upper QD2 LEU 67 - QD2 LEU 74 13.75
Upper QD2 LEU 67 - QD1 LEU 74 13.75
Upper QD PHE 21 - QD1 LEU 67 5.00
Upper HN SER 69 - QD2 LEU 74 8.75
Upper HB3 SER 69 - QD2 LEU 74 8.75
Upper QD1 ILE 48 - HA VAL 62 5.00
Upper HB2 PHE 21 - QG2 VAL 99 7.25
Upper QD1 LEU 23 - QG1 VAL 99 8.25
Upper QD1 ILE 19 - HB THR 95 11.00
Upper QG2 VAL 47 - HE3 TRP 51 4.50
Upper QD1 LEU 23 - HZ2 TRP 51 15.00
Upper QD2 LEU 23 - HZ2 TRP 51 15.00
Upper QD2 LEU 23 - HZ3 TRP 51 15.00
Upper QD1 ILE 68 - HB2 HIS+ 98 12.25
Upper QD1 ILE 68 - HB3 HIS+ 98 12.25
Upper HB2 PRO 59 - QD1 ILE 101 10.00
Upper HG2 GLU- 18 - QB ALA 33 7.50
Upper QD PHE 21 - QD1 ILE 29 8.75
Upper QD1 ILE 29 - HZ3 TRP 51 4.50
Upper HA ILE 19 - QG2 THR 95 11.00
Upper HB2 GLU- 18 - QG1 VAL 94 13.00
Upper HB2 GLU- 18 - QG2 VAL 94 13.00
Upper QD1 LEU 74 - QE TYR 83 6.50
Upper QD PHE 21 - QG2 THR 46 2.50
Upper HB3 PHE 21 - QG2 VAL 99 7.25
Upper QG2 VAL 40 - HA ASN 76 3.00
Upper QE PHE 34 - QD2 LEU 43 9.00
Upper HZ PHE 21 - QD2 LEU 43 10.00
Upper QG2 ILE 19 - QG2 THR 95 11.00
Upper QG2 VAL 40 - QD1 LEU 74 4.00
Upper HB2 PHE 34 - QG2 THR 38 4.75
Upper HN GLN 16 - QB ALA 33 1.00
Upper QG2 ILE 19 - HN PHE 34 14.25
Upper HB THR 39 - QG2 THR 79 5.75
Upper HN VAL 40 - QG2 THR 79 5.25
Upper QE PHE 34 - QG2 THR 46 1.00
Upper QD1 ILE 19 - HB2 PHE 34 14.25
Upper QG1 VAL 40 - QE TYR 83 3.00
Upper HN LYS+ 66 - QD1 ILE 101 2.25
Upper HA ILE 68 - HA VAL 73 10.25
Upper HA ARG+ 22 - HA ASP- 28 2.00
Upper HN VAL 40 - HA THR 79 5.25
Upper HB ILE 19 - QE PHE 34 14.25
Upper HG3 LYS+ 20 - HB2 ASP- 28 10.75
Upper HD3 LYS+ 20 - HB3 ASP- 28 10.75
Upper QD PHE 21 - HB ILE 29 8.75
Upper HZ PHE 21 - HA VAL 47 3.00
Upper HG12 ILE 68 - HA VAL 73 10.25
Upper HG13 ILE 68 - HB2 HIS+ 98 12.25
Upper HB ILE 68 - HB3 HIS+ 98 12.25
Upper HN PHE 21 - HB ILE 29 8.75
Upper HZ PHE 21 - HB3 LEU 43 10.00
Upper HG3 LYS+ 78 - HB3 ASP- 82 7.75
Upper HG3 LYS+ 78 - HB2 ASP- 82 7.75
Upper HB3 LYS+ 20 - HD3 PRO 31 7.50
Upper HB3 PHE 21 - HB ILE 29 8.75
Upper HB3 ARG+ 22 - HA HIS+ 98 6.50
Upper HB2 GLU- 18 - HN LYS+ 32 3.75
Upper HE1 TRP 51 - HB3 LYS+ 55 6.75
Upper HB2 LYS+ 66 - HB ILE 100 3.50
Upper HB3 LYS+ 66 - HB ILE 100 3.50
Upper HG12 ILE 19 - QD PHE 34 14.25
Upper HA LYS+ 20 - HG2 LYS+ 32 5.75
Upper HN SER 69 - QD1 LEU 74 8.75
Upper QD1 LEU 74 - QD TYR 83 6.50
Upper QG2 THR 39 - HB THR 79 5.75
Upper HB2 SER 69 - QD1 LEU 74 8.75
Upper QG2 THR 39 - QG2 THR 79 5.75
Upper HG3 GLU- 45 - QG2 VAL 62 6.50
Upper QD1 LEU 67 - QD1 LEU 74 13.75
Upper QE PHE 21 - QD1 LEU 43 10.00
Upper QD PHE 34 - QG2 THR 38 4.75
Upper QG2 ILE 68 - HN LYS+ 72 4.50
Upper QD PHE 21 - QG2 ILE 29 8.75
Upper QG2 ILE 19 - HG3 MET 97 2.75
Upper QG2 ILE 48 - HB THR 61 5.00
Upper QD1 ILE 29 - HA TRP 51 4.50
Upper QD1 ILE 29 - HA VAL 47 0.00
Upper QD1 ILE 19 - QD PHE 34 14.25
Upper QD1 ILE 48 - HN VAL 62 5.00
Upper QD1 ILE 48 - HA THR 61 5.00
Upper HA VAL 65 - QD1 ILE 101 1.25
Upper HG2 GLU- 45 - QG2 VAL 62 6.50
Upper HB3 GLU- 18 - QG1 VAL 94 13.00
Upper QE PHE 21 - QD1 LEU 67 5.00
Upper QD1 LEU 67 - QD2 LEU 74 13.75
Upper QG2 VAL 40 - QE TYR 83 3.00
Upper HB3 LEU 67 - QD2 LEU 74 13.75
Upper HB2 LEU 67 - QD2 LEU 74 13.75
Upper QD1 LEU 23 - HH2 TRP 51 15.00
Upper QD2 LEU 23 - HD2 PRO 52 11.50
Upper QD2 LEU 23 - HH2 TRP 51 15.00
Upper QD1 LEU 17 - HD3 ARG+ 84 5.00
Upper HB3 PRO 59 - QD1 ILE 101 10.00
Upper HG2 GLU- 18 - QG1 VAL 94 13.00
Upper HG2 GLU- 18 - QG2 VAL 94 13.00
Upper HH2 TRP 51 - QD1 ILE 101 3.00
Upper QD1 ILE 19 - HB3 PHE 34 14.25
Upper QD1 ILE 29 - HH2 TRP 51 4.50
Upper HB2 PHE 34 - QD1 LEU 43 9.00
Upper QG2 THR 38 - HN LEU 43 2.25
Upper QG2 THR 38 - HN ALA 42 2.75
Upper QG2 THR 46 - HN GLU- 50 3.25
Upper QE PHE 21 - QD2 LEU 43 10.00
Upper QD PHE 21 - QD2 LEU 67 5.00
Upper QG2 ILE 19 - HB THR 95 11.00
Upper QG2 ILE 19 - HG2 MET 97 2.75
Upper HG3 GLU- 18 - QB ALA 33 7.50
Upper HB2 SER 69 - QD2 LEU 74 8.75
Upper HB3 PHE 34 - QD1 LEU 43 9.00
Upper QG2 THR 38 - QB ALA 42 2.75
Upper HB3 PHE 34 - QG2 THR 38 4.75
Upper HB2 ARG+ 22 - QG2 THR 96 2.25
Upper HB3 ARG+ 22 - QG2 THR 96 2.25
Upper QD2 LEU 23 - HD3 PRO 52 11.50
Upper QD1 ILE 29 - HD3 PRO 52 4.00
Upper QD2 LEU 17 - HD3 ARG+ 84 5.00
Upper QD1 ILE 19 - HN PHE 34 14.25
Upper HD3 PRO 59 - QG2 ILE 101 10.00
Upper HD3 PRO 59 - QD1 ILE 101 10.00
Upper HD2 PRO 59 - QG2 ILE 101 10.00
Upper HD2 PRO 59 - QD1 ILE 101 10.00
Upper HB2 PRO 59 - QG2 ILE 101 10.00
Upper HB3 PRO 59 - QG2 ILE 101 10.00
Upper QG2 THR 39 - HA THR 79 5.75
Upper QD1 ILE 48 - HB VAL 62 5.00
Upper HZ PHE 34 - QG2 THR 46 1.00
Upper QG1 VAL 40 - QD1 LEU 74 4.00
Upper HB ILE 19 - QD PHE 34 14.25
Upper QE PHE 21 - QE PHE 34 0.00
Upper HD1 TRP 51 - HB3 LYS+ 55 6.75
Upper HN GLU- 75 - QE TYR 83 3.50
Upper HA LEU 74 - QE TYR 83 6.50
Upper HG LEU 23 - HH2 TRP 51 15.00
Upper QE PHE 21 - HG LEU 43 10.00
Upper HN LYS+ 78 - QE TYR 83 5.50
Upper HG13 ILE 19 - QD PHE 34 14.25
Upper QE PHE 34 - QG2 THR 38 4.75
Upper QD1 ILE 19 - QE PHE 34 14.25
Upper HZ2 TRP 51 - QD1 ILE 101 3.00
Upper QD2 LEU 74 - QE TYR 83 6.50
Upper QD2 LEU 74 - QD TYR 83 6.50
Upper QG2 ILE 19 - QE PHE 34 14.25
Upper QE PHE 34 - QD1 LEU 43 9.00
Upper QG2 ILE 19 - QD PHE 34 14.25
Upper QE PHE 21 - QD2 LEU 67 5.00
Upper HZ PHE 21 - QD1 LEU 43 10.00
Upper QD1 LEU 23 - HZ3 TRP 51 15.00
Upper HZ3 TRP 51 - QD1 ILE 101 3.00
Upper QE2 GLN 16 - QB ALA 33 1.00
Upper QB LEU 17 - QD ARG+ 84 5.00
Upper QQD LEU 17 - QD ARG+ 84 5.00
Upper QD1 LEU 17 - HD2 ARG+ 84 5.00
Upper QD2 LEU 17 - HD2 ARG+ 84 5.00
Upper HA GLU- 18 - QQG VAL 94 13.00
Upper QB GLU- 18 - HA VAL 94 13.00
Upper QB GLU- 18 - QQG VAL 94 13.00
Upper HB3 GLU- 18 - QG2 VAL 94 13.00
Upper QG GLU- 18 - HA LYS+ 32 3.75
Upper QG GLU- 18 - QB ALA 33 7.50
Upper QG GLU- 18 - QQG VAL 94 13.00
Upper HG3 GLU- 18 - QG1 VAL 94 13.00
Upper HG3 GLU- 18 - QG2 VAL 94 13.00
Upper QG2 ILE 19 - QB MET 97 2.75
Upper QG1 ILE 19 - QD PHE 34 14.25
Upper QG1 ILE 19 - HB THR 95 11.00
Upper QG1 ILE 19 - QG2 THR 95 11.00
Upper QD1 ILE 19 - QB PHE 34 14.25
Upper HN LYS+ 20 - QQG VAL 94 2.00
Upper HA LYS+ 20 - QG LYS+ 32 5.75
Upper QB LYS+ 20 - HA PRO 31 7.50
Upper QB LYS+ 20 - QG PRO 31 7.50
Upper QB LYS+ 20 - QD PRO 31 7.50
Upper HB2 LYS+ 20 - HD2 PRO 31 7.50
Upper HB2 LYS+ 20 - HD3 PRO 31 7.50
Upper QB LYS+ 20 - QG2 THR 96 5.00
Upper QG LYS+ 20 - QB ASP- 28 10.75
Upper HG2 LYS+ 20 - HB2 ASP- 28 10.75
Upper HG2 LYS+ 20 - HB3 ASP- 28 10.75
Upper QG LYS+ 20 - HA THR 96 5.00
Upper QD LYS+ 20 - QB ASP- 28 10.75
Upper HD2 LYS+ 20 - HB2 ASP- 28 10.75
Upper HD2 LYS+ 20 - HB3 ASP- 28 10.75
Upper QE LYS+ 20 - QG2 THR 96 5.00
Upper HA PHE 21 - QQG VAL 99 7.25
Upper QB PHE 21 - HB ILE 29 8.75
Upper QB PHE 21 - QQG VAL 99 7.25
Upper HB2 PHE 21 - QG1 VAL 99 7.25
Upper HB3 PHE 21 - QG1 VAL 99 7.25
Upper QD PHE 21 - QQG VAL 47 3.00
Upper QD PHE 21 - QQD LEU 67 5.00
Upper QD PHE 21 - QB MET 97 2.25
Upper QD PHE 21 - QQG VAL 99 7.25
Upper QE PHE 21 - QB LEU 43 10.00
Upper QE PHE 21 - QQD LEU 43 10.00
Upper QE PHE 21 - QQG VAL 47 3.00
Upper QE PHE 21 - QQD LEU 67 5.00
Upper HZ PHE 21 - QB LEU 43 10.00
Upper HZ PHE 21 - QQD LEU 43 10.00
Upper HN ARG+ 22 - QQG VAL 99 9.00
Upper QB ARG+ 22 - QG2 THR 96 2.25
Upper QB ARG+ 22 - HA HIS+ 98 6.50
Upper QQD LEU 23 - QD1 ILE 29 0.25
Upper QQD LEU 23 - HA TRP 51 15.00
Upper QQD LEU 23 - QB TRP 51 15.00
Upper QQD LEU 23 - HE3 TRP 51 15.00
Upper QQD LEU 23 - HZ3 TRP 51 15.00
Upper QQD LEU 23 - HZ2 TRP 51 15.00
Upper QQD LEU 23 - HH2 TRP 51 15.00
Upper QQD LEU 23 - QG PRO 52 11.50
Upper QQD LEU 23 - QD PRO 52 11.50
Upper QD1 LEU 23 - HD2 PRO 52 11.50
Upper QD1 LEU 23 - HD3 PRO 52 11.50
Upper QQD LEU 23 - HN VAL 99 8.25
Upper QQD LEU 23 - HB VAL 99 8.25
Upper QQD LEU 23 - QQG VAL 99 8.25
Upper QD2 LEU 23 - QG1 VAL 99 8.25
Upper QD2 LEU 23 - QG2 VAL 99 8.25
Upper QD1 ILE 29 - QD PRO 52 4.00
Upper HA PRO 31 - QQG VAL 94 1.00
Upper QG PRO 31 - QQG VAL 94 1.00
Upper QB PHE 34 - QG2 THR 38 4.75
Upper QB PHE 34 - QQD LEU 43 9.00
Upper HB2 PHE 34 - QD2 LEU 43 9.00
Upper HB3 PHE 34 - QD2 LEU 43 9.00
Upper QD PHE 34 - QQD LEU 43 9.00
Upper QE PHE 34 - QQD LEU 43 9.00
Upper HB THR 38 - QQG VAL 80 1.50
Upper QG2 THR 38 - QQD LEU 43 2.25
Upper HA THR 39 - QQG VAL 80 3.75
Upper QQG VAL 40 - QQD LEU 74 4.00
Upper QG1 VAL 40 - QD2 LEU 74 4.00
Upper QG2 VAL 40 - QD2 LEU 74 4.00
Upper QQG VAL 40 - HA ASN 76 3.00
Upper QQG VAL 40 - HN LYS+ 78 2.50
Upper QQG VAL 40 - HA THR 79 5.25
Upper QQG VAL 40 - HA VAL 80 3.00
Upper QQG VAL 40 - QD TYR 83 3.00
Upper QQG VAL 40 - QE TYR 83 3.00
Upper QG LYS+ 44 - HB VAL 62 3.50
Upper HN GLU- 45 - QQG VAL 62 6.50
Upper HA GLU- 45 - QQG VAL 62 6.50
Upper QG GLU- 45 - QQG VAL 62 6.50
Upper HG2 GLU- 45 - QG1 VAL 62 6.50
Upper HG3 GLU- 45 - QG1 VAL 62 6.50
Upper QG2 THR 46 - QB GLU- 50 3.25
Upper HA VAL 47 - QB TRP 51 4.50
Upper HB VAL 47 - QQD LEU 67 1.00
Upper QQG VAL 47 - HE3 TRP 51 4.50
Upper QQG VAL 47 - HZ3 TRP 51 4.50
Upper QQG VAL 47 - QQD LEU 67 1.00
Upper QD1 ILE 48 - QQG VAL 62 5.00
Upper HD1 TRP 51 - QB LYS+ 55 6.75
Upper HE1 TRP 51 - QB LYS+ 55 6.75
Upper HE1 TRP 51 - QG LYS+ 55 6.75
Upper HE1 TRP 51 - QA GLY 58 0.00
Upper HZ3 TRP 51 - QQG VAL 99 1.00
Upper HH2 TRP 51 - QQG VAL 99 1.00
Upper HH2 TRP 51 - QG1 ILE 101 3.00
Upper QB PRO 59 - QG2 ILE 101 10.00
Upper QB PRO 59 - QD1 ILE 101 10.00
Upper QD PRO 59 - QD1 ILE 101 10.00
Upper HN THR 61 - QQG VAL 65 0.50
Upper QB LYS+ 66 - HB ILE 100 3.50
Upper QB LEU 67 - QB LEU 74 13.75
Upper QB LEU 67 - QQD LEU 74 13.75
Upper HB2 LEU 67 - QD1 LEU 74 13.75
Upper HB3 LEU 67 - QD1 LEU 74 13.75
Upper QQD LEU 67 - HA LEU 74 13.75
Upper QQD LEU 67 - QB LEU 74 13.75
Upper QQD LEU 67 - QQD LEU 74 13.75
Upper QQD LEU 67 - HA VAL 99 4.50
Upper QQD LEU 67 - HN ILE 100 2.25
Upper HN ILE 68 - QB HIS+ 98 12.25
Upper HA ILE 68 - QQD LEU 74 13.00
Upper HB ILE 68 - QB HIS+ 98 12.25
Upper QG1 ILE 68 - HA VAL 73 10.25
Upper QG1 ILE 68 - QB HIS+ 98 12.25
Upper HG12 ILE 68 - HB2 HIS+ 98 12.25
Upper HG12 ILE 68 - HB3 HIS+ 98 12.25
Upper QD1 ILE 68 - QB HIS+ 98 12.25
Upper HA SER 69 - QQD LEU 74 8.75
Upper QB SER 69 - QQD LEU 74 8.75
Upper QQD LEU 74 - QD TYR 83 6.50
Upper QQD LEU 74 - QE TYR 83 6.50
Upper HA LYS+ 78 - QB ASP- 82 7.75
Upper QG LYS+ 78 - QB ASP- 82 7.75
Upper HG2 LYS+ 78 - HB2 ASP- 82 7.75
Upper HG2 LYS+ 78 - HB3 ASP- 82 7.75
- at3g01050: write upl at3g01050.upl
Distance constraint file "at3g01050.upl" written, 827 upper limits, 827 assignments.
- at3g01050: read aco at3g01050_1215.aco
*** WARNING: Wrong name "HIST" for residue HIS+ 98.
Angle constraint file "at3g01050_1215.aco" read, 110 constraints for 110 angles.
- at3g01050: distance stat
Residue intra short med long
Total 272 156 125 274
- at3g01050: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 35 s, f = 2.90820.
Structure annealed in 36 s, f = 0.133379.
Structure annealed in 36 s, f = 0.241848.
Structure annealed in 36 s, f = 19.2579.
Structure annealed in 37 s, f = 8.431305E-02.
Structure annealed in 35 s, f = 1.50160.
Structure annealed in 36 s, f = 34.8080.
Structure annealed in 36 s, f = 20.7532.
Structure annealed in 36 s, f = 19.7783.
Structure annealed in 37 s, f = 0.199052.
Structure annealed in 36 s, f = 0.118435.
Structure annealed in 35 s, f = 3.08625.
Structure annealed in 36 s, f = 1.67617.
Structure annealed in 35 s, f = 0.698082.
Structure annealed in 36 s, f = 0.183043.
Structure annealed in 36 s, f = 0.133247.
Structure annealed in 35 s, f = 5.09082.
Structure annealed in 35 s, f = 3.16582.
Structure annealed in 35 s, f = 8.465364E-02.
Structure annealed in 36 s, f = 0.308888.
Structure annealed in 37 s, f = 8.037594E-02.
Structure annealed in 37 s, f = 0.193668.
Structure annealed in 36 s, f = 31.9811.
Structure annealed in 37 s, f = 0.128914.
Structure annealed in 35 s, f = 25.1153.
Structure annealed in 36 s, f = 0.176568.
Structure annealed in 36 s, f = 3.23782.
Structure annealed in 35 s, f = 2.83915.
Structure annealed in 36 s, f = 7.588913E-02.
Structure annealed in 35 s, f = 3.64899.
Structure annealed in 36 s, f = 8.780553E-02.
Structure annealed in 35 s, f = 0.133512.
Structure annealed in 36 s, f = 7.297382E-02.
Structure annealed in 36 s, f = 28.9717.
Structure annealed in 36 s, f = 0.202323.
Structure annealed in 38 s, f = 0.358763.
Structure annealed in 35 s, f = 2.70190.
Structure annealed in 36 s, f = 0.330107.
Structure annealed in 37 s, f = 0.138686.
Structure annealed in 37 s, f = 0.212479.
Structure annealed in 36 s, f = 7.074853E-02.
Structure annealed in 35 s, f = 2.95271.
Structure annealed in 36 s, f = 0.133793.
Structure annealed in 37 s, f = 0.193273.
Structure annealed in 36 s, f = 0.130279.
Structure annealed in 36 s, f = 2.67107.
Structure annealed in 35 s, f = 3.81700.
Structure annealed in 36 s, f = 26.5471.
Structure annealed in 37 s, f = 0.258817.
Structure annealed in 36 s, f = 5.605394E-02.
Structure annealed in 37 s, f = 0.146905.
Structure annealed in 36 s, f = 24.0972.
Structure annealed in 35 s, f = 0.198992.
Structure annealed in 36 s, f = 0.204096.
Structure annealed in 35 s, f = 0.628672.
Structure annealed in 37 s, f = 0.107141.
Structure annealed in 38 s, f = 0.172744.
Structure annealed in 35 s, f = 0.205805.
Structure annealed in 36 s, f = 0.131447.
Structure annealed in 36 s, f = 0.166521.
Structure annealed in 36 s, f = 0.112222.
Structure annealed in 36 s, f = 0.129758.
Structure annealed in 36 s, f = 0.177341.
Structure annealed in 36 s, f = 0.194090.
Structure annealed in 36 s, f = 21.5650.
Structure annealed in 37 s, f = 43.9027.
Structure annealed in 36 s, f = 16.0508.
Structure annealed in 36 s, f = 13.2504.
Structure annealed in 35 s, f = 0.206926.
Structure annealed in 38 s, f = 4.693469E-02.
Structure annealed in 35 s, f = 0.177396.
Structure annealed in 37 s, f = 0.337759.
Structure annealed in 35 s, f = 0.129171.
Structure annealed in 35 s, f = 0.259514.
Structure annealed in 36 s, f = 0.146131.
Structure annealed in 37 s, f = 0.107285.
Structure annealed in 35 s, f = 16.9181.
Structure annealed in 36 s, f = 8.051946E-02.
Structure annealed in 35 s, f = 1.73591.
Structure annealed in 36 s, f = 0.288430.
Structure annealed in 35 s, f = 0.466452.
Structure annealed in 36 s, f = 0.242037.
Structure annealed in 37 s, f = 0.117599.
Structure annealed in 35 s, f = 0.368390.
Structure annealed in 35 s, f = 1.83449.
Structure annealed in 36 s, f = 0.348651.
Structure annealed in 37 s, f = 0.100070.
Structure annealed in 35 s, f = 0.209488.
Structure annealed in 37 s, f = 0.154634.
Structure annealed in 35 s, f = 0.113290.
Structure annealed in 35 s, f = 0.310984.
Structure annealed in 37 s, f = 6.175581E-02.
Structure annealed in 36 s, f = 0.419416.
Structure annealed in 35 s, f = 0.122915.
Structure annealed in 35 s, f = 1.28257.
Structure annealed in 35 s, f = 2.18083.
Structure annealed in 34 s, f = 0.428833.
Structure annealed in 34 s, f = 2.77705.
Structure annealed in 37 s, f = 9.904697E-02.
Structure annealed in 36 s, f = 46.1019.
100 structures finished in 1707 s (17 s/structure).
- at3g01050: overview structures=20 range=15..84,90..104 cor full
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 4.69E-02 0 0.2 0.10 0 0.3 0.08 0 0.7 0.43
2 5.61E-02 0 0.4 0.08 0 0.3 0.11 0 0.6 0.20
3 6.18E-02 0 0.6 0.09 0 0.4 0.08 0 1.9 0.46
4 7.07E-02 0 0.3 0.09 0 0.4 0.12 0 0.8 0.38
5 7.30E-02 0 0.7 0.09 0 0.4 0.08 0 1.7 0.43
6 7.59E-02 0 0.3 0.07 0 0.4 0.12 0 1.9 0.93
7 8.04E-02 0 0.2 0.07 0 0.7 0.11 0 0.5 0.21
8 8.05E-02 0 0.3 0.09 0 0.5 0.09 0 1.0 0.39
9 8.43E-02 0 0.4 0.10 0 0.5 0.09 0 1.7 0.38
10 8.47E-02 0 0.3 0.08 0 0.6 0.10 0 1.3 0.39
11 8.78E-02 0 0.5 0.13 0 0.6 0.09 0 1.3 0.47
12 9.91E-02 0 0.7 0.13 0 0.6 0.10 0 2.8 0.65
13 0.10 0 0.6 0.13 0 0.6 0.09 0 5.1 1.28
14 0.11 0 0.4 0.12 0 0.6 0.11 0 2.1 0.43
15 0.11 0 0.7 0.14 0 0.6 0.08 0 1.4 0.43
16 0.11 0 0.7 0.14 0 0.6 0.08 0 1.3 0.43
17 0.11 0 0.6 0.18 0 0.5 0.10 0 1.1 0.43
18 0.12 0 0.4 0.12 0 0.7 0.10 0 3.0 1.13
19 0.12 0 0.5 0.14 0 0.8 0.09 0 1.0 0.43
20 0.12 0 0.2 0.07 0 0.9 0.10 0 2.5 0.76
Ave 9.00E-02 0 0.4 0.11 0 0.5 0.10 0 1.7 0.53
+/- 2.17E-02 0 0.2 0.03 0 0.1 0.01 0 1.0 0.28
Min 4.69E-02 0 0.2 0.07 0 0.3 0.08 0 0.5 0.20
Max 0.12 0 0.7 0.18 0 0.9 0.12 0 5.1 1.28
Overview file "at3g01050.ovw" written.
DG coordinate file "at3g01050.cor" written, 20 conformers.
- at3g01050: ramachandran nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 66 17 4 1 (ASN 57)
2 68 19 1 0
3 66 17 3 2 (HIS+ 14, LYS+ 78)
4 63 17 6 2 (ASN 57, LYS+ 108)
5 62 23 2 1 (LYS+ 60)
6 65 20 1 2 (ASN 57, VAL 87)
7 66 17 3 2 (GLU- 64, VAL 65)
8 64 20 2 2 (HIS+ 14, LYS+ 63)
9 65 20 2 1 (LYS+ 63)
10 65 17 4 2 (ALA 11, GLU- 12)
11 64 15 8 1 (LYS+ 63)
12 62 20 3 3 (ASN 57, VAL 65, GLU- 109)
13 67 16 2 3 (ASN 57, LYS+ 78, ALA 91)
14 65 20 1 2 (ALA 11, ALA 91)
15 73 13 0 2 (HIS+ 14, LYS+ 63)
16 68 16 2 2 (SER 88, GLU- 109)
17 67 17 2 2 (GLU- 64, GLU- 107)
18 71 17 0 0
19 64 15 7 2 (LYS+ 63, SER 77)
20 64 20 3 1 (LYS+ 108)
all 75% 20% 3% 2%
Postscript file "ramachandran.ps" written.
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