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authorJustin Lecher <jlec@gentoo.org>2017-11-18 21:01:49 +0000
committerJustin Lecher <jlec@gentoo.org>2017-11-18 21:01:49 +0000
commit1e04d5868f177eb639f03889b59d2cba00206578 (patch)
tree46f0172586bf1144dbdea461acd7d5c87dbaeb51 /sci-chemistry/shiftx2
parentConsistently ident with tabs (diff)
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Second try to clean spaces in metadata.xml
Signed-off-by: Justin Lecher <jlec@gentoo.org>
Diffstat (limited to 'sci-chemistry/shiftx2')
-rw-r--r--sci-chemistry/shiftx2/metadata.xml58
1 files changed, 29 insertions, 29 deletions
diff --git a/sci-chemistry/shiftx2/metadata.xml b/sci-chemistry/shiftx2/metadata.xml
index 6fee17f87..e35d2bc02 100644
--- a/sci-chemistry/shiftx2/metadata.xml
+++ b/sci-chemistry/shiftx2/metadata.xml
@@ -6,36 +6,36 @@
<name>Gentoo Chemistry Project</name>
</maintainer>
<longdescription>
- SHIFTX2 predicts both the backbone and side chain 1H, 13C and 15N chemical
- shifts for proteins using their structural (PDB) coordinates as input.
- SHIFTX2 combines ensemble machine learning methods with sequence
- alignment-based methods to calculate protein chemical shifts for
- backbone
- and side chain atoms. SHIFTX2 has been trained on a carefully selected
- set of
- 197 proteins and tested on a separate set of 61 proteins. Both the
- training
- and testing sets consisted of high resolution X-ray structures (less
- 2.1A)
- with carefully verified chemical shifts assignments. SHIFTX2 is able to
- attain
- correlation coefficients between experimentally observed and predicted
- backbone chemical shifts of 0.9800 (15N), 0.9959 (13CA), 0.9992 (13CB),
- 0.9676 (13CO), 0.9714 (1HN), 0.9744 (1HA) and RMS errors of 1.1169, 0.4412,
- 0.5163, 0.5330, 0.1711, and 0.1231 ppm, respectively. Comparisons to
- other
- chemical shift predictors using the same testing data set indicates that
- SHIFTX2 is substantially more accurate (up to 26% better by
- correlation
- coefficient with an RMS error that is up to 3.3X smaller) than any other
- program.
+SHIFTX2 predicts both the backbone and side chain 1H, 13C and 15N chemical
+shifts for proteins using their structural (PDB) coordinates as input.
+SHIFTX2 combines ensemble machine learning methods with sequence
+alignment-based methods to calculate protein chemical shifts for
+backbone
+and side chain atoms. SHIFTX2 has been trained on a carefully selected
+set of
+197 proteins and tested on a separate set of 61 proteins. Both the
+training
+and testing sets consisted of high resolution X-ray structures (less
+2.1A)
+with carefully verified chemical shifts assignments. SHIFTX2 is able to
+attain
+correlation coefficients between experimentally observed and predicted
+backbone chemical shifts of 0.9800 (15N), 0.9959 (13CA), 0.9992 (13CB),
+0.9676 (13CO), 0.9714 (1HN), 0.9744 (1HA) and RMS errors of 1.1169, 0.4412,
+0.5163, 0.5330, 0.1711, and 0.1231 ppm, respectively. Comparisons to
+other
+chemical shift predictors using the same testing data set indicates that
+SHIFTX2 is substantially more accurate (up to 26% better by
+correlation
+coefficient with an RMS error that is up to 3.3X smaller) than any other
+program.
- Please cite the following: Beomsoo Han, Yifeng Liu, Simon Ginzinger, and
- David Wishart. (2011) SHIFTX2: significantly improved protein chemical
- shift
- prediction. Journal of Biomolecular NMR, Volume 50, Number 1, 43-57.
- doi: 10.1007/s10858-011-9478-4.
- </longdescription>
+Please cite the following: Beomsoo Han, Yifeng Liu, Simon Ginzinger, and
+David Wishart. (2011) SHIFTX2: significantly improved protein chemical
+shift
+prediction. Journal of Biomolecular NMR, Volume 50, Number 1, 43-57.
+doi: 10.1007/s10858-011-9478-4.
+</longdescription>
<use>
<flag name="debug">Enables debug output in the shiftx2 java part</flag>
</use>