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We have developed an open-source cross-platform software toolkit entitled ACCEPT-NMR (Automated Crystal Contact Extrapolation/Prediction Toolkit for NMR) as a helpful tool to automate many of the complex tasks required to find and visualize crystal contacts in structures of biomolecules and biomolecular assemblies. This toolkit provides many powerful features geared toward NMR spectroscopy and related disciplines, such as isotopic labeling, advanced visualization options, and reporting tools. Using this software, we have undertaken a survey of available chemical shift data in the literature and deposited in the BMRB, and show that the mere presence of one or more crystal contacts to a residue confers an approximately 65% likelihood of significant chemical shift perturbations (relative to solution NMR chemical shifts). The presence of each additional crystal contact subsequently increases this probability, resulting in predictive accuracies in excess of 80% in many cases. Conversely, the presence of a significant experimental chemical shift perturbation indicates a >60% likelihood of finding one or more crystal contacts to a particular residue. Pinpointing sites likely to experience large CSPs is critical to mapping solution NMR chemical shifts onto solid-state NMR data as a basis for preliminary assignments, and can thus simplify the assignment process for complex biomolecules. Mapping observed CSPs onto the molecular structure, on the other hand, can indicate the presence of crystal interfaces where no crystal structure is available. Finally, by detecting sites critical to intermolecular interfaces, ACCEPT-NMR can help guide experimental approaches (e.g. isotopic labeling schemes) to detect and probe specific inter-subunit interactions.
The present paper, accepted on February 14 th, is the final corrected version.
There has been growing interest in the impacts of combat exposure on behavioral health outcomes such as alcohol use, risky driving and smoking in research on military personnel in recent years. One psychological factor that may explain such outcomes is an individuals’ risk-taking propensity. The present study thus examined the relationships of risk-taking propensity with demographic variables, deployment history, as well as a number of health and risk behaviors. Data collected as part of a comprehensive health survey in the Canadian Armed Forces (CAF) in 2008 and 2009 were analyzed. Participants included a sample of 2157 Regular Force members, stratified to reflect the Regular Force in terms of rank, sex, and deployment history. Using subscales of the Domain-Specific Risk Taking Scale (DOSPERT), participants’ levels of risk-taking propensity in the health and safety and in the recreational domains were assessed. Results consistently pointed to the higher levels of risk-taking propensity among younger respondents and men. While non-commissioned members (NCMs) reported higher levels of health and safety risk-taking propensity than officers, officers reported higher levels of recreational risk-taking propensity than NCMs. Variation in health and safety, but not recreational risk-taking propensity was found by deployment history. Health and safety risk-taking propensity was associated with a number of health-compromising behaviors (e.g., poor eating habits, inconsistent helmet use, smoking, problem drinking), while recreational risk-taking propensity was associated with a number of health-enhancing behaviors (e.g., good eating habits, physical activity, never smoking). Results thus point to noteworthy variations in the correlates of risk-taking propensity by risk domain among military personnel.