Assignment automated

With mostly unambiguous data, this protocol has been successfully used for proteins with up to 160 residues [62]. Although virtually all structures converge to the correct fold for small proteins, we observe that approximately one-third of the structures are misfolded for larger proteins, or for low data density, or many ambiguities (see, e.g.. Ref. 63). We have also used this protocol for most structure calculations with the automated NOE assignment method ARIA discussed in the next section. 

In general, the advantages of using an automated method may be comparable to those of SA refinement in X-ray crystallography [68], where many of the operations necessary to refine a structure can be done automatically and the remaining manual interventions are easier because the SA refinement usually results in a more easily interpreted electron density map. Automated methods are usually used in combination with manual assignment. However, fully automated assignment of the NOEs is possible (see Eig. 7) [69]. 

Figure 6 Steps in automated assignment. (1) Select the lowest energy structures from iteration / — 1 that are used to interpret the spectra. (2) For each peak, list all possible assignments compatible with the resonances within a frequency mnge. (3) Extract a distance for each assignment possibility from the ensemble of structures. (4) Use the distances to assign ambiguous NOEs. (5) Calibrate the peak volumes to obtain distance restraints. (6) Calculate structures based on the new restraints.

Examples of strucmres for which automated assignment methods were used from the start are still rare [69,101]. However, automated methods are being used increasingly as a powerful tool in structure detennination in combination with manual assignment [102-105]. 

On the other hand, when workers are seriously under-loaded, they might not be very alert to changing process conditions. Many of the problems of plant automation are common to other situations of task underload. To increase the level of activity in monitoring tasks, additional tasks can be assigned, such as calculating the consumption of fuels, the life of a catalyst, the efficiency of the furnace and so on. Meister (1979) provides a summary of research on team organization. 

Conduct exploratory and engineering activities in the methods and technology of manufacture as applied to assigned commodities and their components, materials and ancillary equipment except projectile metal parts which are the responsibility of Frank ford Arsenal, and specified elements of chemical items which are the re-sponsibility of Edge wood Arsenal. This is to include support of plant/facilities modernization within ARMCOM, abatement of environmental contamination caused by manufacturing processes and exploitation of automation techniques... 

Terwilliger TC. Automated side-chain model building and sequence assignment by template matching. Acta Cryst 2003 D59 45-9. 

This chapter provides a complementary perspective to that provided by Kramer and Mah (1994). Whereas they emphasize the statistical aspects of the three primary process monitoring tasks, data rectification, fault detection, and fault diagnosis, we focus on the theory, development, and performance of approaches that combine data analysis and data interpretation into an automated mechanism via feature extraction and label assignment. 

Giintert P, Braun W, Billeter W, Wiithrich K. Automated stereospecific 1H NMR assignments and their impact on the precision of protein structure determinations in solution. J Am Chem Soc 1989 111 3997-4004. 

As the level of automation increases, the operators assigned must be carefully considered and selected operators should neither be left the simple tasks that cannot be automated, nor should their tasks become annoying ones thus, the control system must provide the operators with sufficient information about the condition of the process, and they should have adequate facilities to interact with abnormal situations. 

M.W. Senko, S.C. Beu and F.W. McLafferty, Automated assignment of charge states from resolved isotopic peaks for multiply charged ions, J. Am. Soc. Mass Spectrom., 6 (1995) 52-56. 

All substances manufactured or imported in the EU at a 1 tonne per annum will have to be registered. The ECA will assign a registration number, perform a completeness check using an automated process, and maintain a database of registered substances. 

The structure of this chapter is as follows Section 2.2 introduces the various types of conformational constraints used in NMR structure calculations. Section 2.3 is devoted to modern structure calculation algorithms. Section 2.4 gives an account of the general principles and the practice of automated NOESY assignment. 

Semi-automated approaches to NOESY assignment [85-87] use the chemical shifts and a model or preliminary structure to provide the user with the list of possible assignments for each cross peak. The user decides interactively about the assignment and/or temporary removal of individual NOESY cross peaks, possibly taking into account supplementary information such as line shapes or secondary structure data, and performs a structure calculation with the resulting (usually incomplete) input. In practice, several cycles of NOESY assignment and structure calculation are required to obtain a high-quality structure. 

Fig. 2.2 General scheme of automated combined NOESY assignment and structure calculation.

---