File Name: Supplementary Data 1. Description: Comma Separated Values file containing the entire crosslinking mass spectrometry data set including all ...
Description: Datasets information. File Name: Supplementary Data 2. Description: Summary of the assembled contigs of the 101 biofilm and 24 new seawater.
Description: This workbook contains five worksheets: 1. âAâ: contains a list ... ârer-â: contains strand-specific HydEn-seq density measurements, summed across.
(Waters, Saint-Quentin En Yvelines, France). Processing parameters were 250 counts for the low energy threshold, 100 counts for the elevated energy threshold ...
Chromatogram data extraction and alignment were carried out using MZmine software. (http://mzmine.sourceforge.net). Since internal standards were not ...
maximum or medium evidence of being regulatory variants according to their Regulome DB score. File Name: Supplementary Data 4. Description: Top 30 ...
Active TF free concentration in the presence of signal, set such ... rTF. Relative mutation rate of the TF consensus sequence per bp compared to the binding site mutation ...... promiscuous position can convert it to be specific and decrease LP .
Since the introduction of SWATH-MS the primary method for control of the FDR in ... given peptide query over the whole dataset where we define a global list of ...
Description: List of SNPs significantly associated with fruit skin color in apple. File Name: ... P = 3.03 Ã 10â6). (b) Q-Q plots of the fruit skin color GWAS results.
Supplementary Figure 1 | SEM images of the Ca-V-O nanowires. (a) Unsintered. Ca-V-O sample, (b) CVO-450 and (c) CVO-550. The scale bars of (a, b, c) are 1 ...
(x( 1),y( 1)) to the location in region B (x( 2),y( 2)). The evaporation over these regions (A and B) supply moisture to the air column along the trajectory, ...
Lemonade, Roohafza)/other sweetened canned or packed drinks. -0.106. Titbits_317. Fried salty .... Sweet Indian snacks(eg burfi,halwa). -0.109 tomatoes_82.
increasing concentrations of the PI3K/mTOR inhibitor (GNE-493) for 96 hours ... (E) Representative example of effects of drug combination ..... available pan-PI3-kinase and dual pan-PI3-kinase/mTOR inhibitors for the treatment of cancer. ... Phase I
Apr 27, 1973 - Due to the strong localization of the Ce f electron, we apply GGA+U method with U = 2 eV [7] for the Ce f orbitals. Spin-orbit interaction.
The residue was purified by column chromatography on silica gel (CHCl3) to give 6 as a yellow solid (770.9 mg, 2.82 mmol, 54%). Melting point: 77.0–78.0 °C;.
docked to give a plausible representation of the Michaelis complex. (C) The relative ..... Small-molecule ligand docking into comparative models with Rosetta.
mice and animals received treatment with placebo or 20 mg/kg DC101 ... Supplementary Figure 4: Treatment with DC101 does not reduce the number,.
Supplementary Figure 15. 1H NMR ...... Last changed : 1/15/2017 4:11:48 PM ...... Intrinsic reaction coordinates (IRC)16,17 were run to ensure that transitions.
microarrays reveal expression in several new anatomical locations including the prostate gland and seminal vesicles ... AQP4 - gastric mucosa, oxyntic ...
Raw images for Figure 2c (continued). WT, Tre. Page 3. 3. Raw images for Figure 2c (continued). Cln3Îex7-8, UT. Page 4. 4. Raw images for Figure 2c ...
Supplementary data 1. Morphology of cGMP-compliant hPSCs maintained as colonies on Vitronectin-XF cell culture matrix. Brightfield microscopy images.
File Name Description. Number list.1. All proteins in the PDB Database more than 100 amino acids long. 47940 list.2. Class A, C and D β-lactamases having ...
Rezende Neves10, Romulo Cláudio Morozini Padula11, Thayla de Souza Sussai11, ... 11Centro Universitário Católico Salesiano, Araçatuba, São Paulo, Brazil;.
... The file Supplementary_Dataset_1.xyz contains the Quantum Espresso relaxed ... xyz file we report: atom type, Cartesian coordinates and GIPAW calculated.
Description of Additional Supplementary Files
File Name: Supplementary Data 1 Description: The file Supplementary_Dataset_1.xyz contains the Quantum Espresso relaxed geometries and the corresponding DFT chemical shieldings of the structures in the CSD-2k set. For each atom in the xyz file we report: atom type, Cartesian coordinates and GIPAW calculated isotropic chemical shielding. File Name: Supplementary Data 2 Description: The file Supplementary_Dataset_2.xyz contains the Quantum Espresso relaxed geometries and the corresponding DFT chemical shieldings of the structures in the CSD-500 set. For each atom in the xyz file we report: atom type, Cartesian coordinates, GIPAW calculated isotropic chemical shielding and ShiftML calculated isotropic chemical shielding. File Names: Supplementary Data 3 and 5 Description: The folders Supplementary_Dataset_3 and Supplementary_Dataset_5 contain the 1H chemical shieldings calculated with GIPAW and ShiftML for AZD8329 and cocaine candidate crystal structures respectively. The geometries were relaxed using Castep, and the relaxed geometries are available from doi:10.1039/c3cp41095a and doi:10.1021/ja4088874. The chemical shift values are given as separate .cs files, named according to the corresponding structure. Each file contains the 1H chemical shift calculated with GIPAW (first column) and predicted with ShiftML (second column) ordered according to Supplementary Table 1. File Names: Supplementary Data 4 and 6 Description: The folders Supplementary_Dataset_4 and Supplementary_Dataset_6 contain the 1H chemical shieldings calculated with GIPAW and ShiftML for AZD8329 and cocaine candidate crystal strucutres respectively. The geometries were relaxed using Quantum Espresso and the relaxed geometries are given as xyz files. The chemical shift values are given as separate .cs files, named according to the corresponding structure. Each file contains the 1H chemical shift calculated with GIPAW (first column) and predicted with ShiftML (second column) ordered according to Supplementary Table. File Name: Supplementary Data 7 Description: The folder Supplementary_Dataset_7 contains all the data used for Figure 5 and Supplementary Figure 4. File Name: Supplementary Data 8 Description: The folder Supplementary_Dataset_8 contains the 1H chemical shieldings calculated with GIPAW and ShiftML for the crystal structures used for the comparison of ShiftML to experimentally measured shifts. The chemical shift values are given together with the geometries in the .xyz files named according to the corresponding structure. For each atom in the xyz file we report: atom type, Cartesian coordinates, GIPAW calculated isotropic chemical shielding and ShiftML calculated isotropic chemical shielding. File Name: Supplementary Data 9 Description: The Supplementary_Dataset_9 folder contains Quantum Espresso relaxed geometries of
the CSD-6 set. The geometries are given as separate files named accordingly to the CSD refcode. For each atom in the xyz files we report: atom type, Cartesian coordinates and isotropic chemical shielding predicted with ShiftML.
