1. CCPNmr Analysis – from spectrum to structure and more Victoria A. Higman Leibniz-Institut für Molekulare Pharmakologie, Berlin and School of Chemistry, University of Bristol

2. CCPN Collaborative Computing Project for NMR  Development of a unified approach to NMR software Data Model Format Converter CCPNmr Analysis – Assignment Software EXTEND-NMR – interface for numerous different NMR software packages

3. CCPN Data Model

4. don’t know which two atoms belong to the signal cannot define it by the chemical shifts do know that the 1 H and 15 N are directly bonded  use Resonance as a placeholder 1H1H 15 N Resonance [1] [2]

5. Spin Systems {1}{23}{67} [1]{1},[2]{1} [Resonance]{Spin System} CC CC NC CC NC CC NC CC CC HNHN HNHN HNHN 1H1H 15 N

6. NMR Pipeline Spectrum Visualisation Assignment Met24H N -N Restraint Generation Structure Calculation Binding Studies Dynamics Validation

7. NMR Pipeline Spectrum Visualisation Assignment Met24H N -N Restraint Generation Structure Calculation Binding Studies Dynamics Validation

8. Reading in Spectra Azara Bruker Felix NMRPipe NMRView UCSF Varian Factorised

9. Experiment Types

12. Windows Each window has a defined set of isotope axes can show any spectrum which has those axes 1H1H 15 N 1H1H 13 C HSQC1 HSQC2 HNCO HNCA

13. Windows

17. Marks

18. Rulers

19. Strips

22. Editing Spectra

23. General Options

24. Mouse Usage Left-click + Shift (+ drag)add to the selection Left-click + Shift + Ctrl + dragpick peaks Middle-click + dragmove the spectrum around Middle-click + Shift + drag up/down zoom in/out Middle-click + Ctrl + dragzoom in on dragged region Middle-click + drag edge of z-scroll bar in/decrease plane thickness Right-clickmenu with various options Mouse-wheelzoom in or out Mouse-wheel + Ctrlmove through z-planes

25. Right Mouse Menu

26. NMR Pipeline Spectrum Visualisation Assignment Met24H N -N Restraint Generation Structure Calculation Binding Studies Dynamics Validation

27. Molecular System

28. Atom Browser

29. Peak Lists

31. Assignment Panel

32. Link Sequential Spin Systems

34. Labelling Schemes

40. Resonances

41. Spin Systems

42. Tentative Assignments

43. BMRB Reference Chemical Shifts

44. Quality Reports

46. Assignment Graph

47. NMR Pipeline Spectrum Visualisation Assignment Met24H N -N Restraint Generation Structure Calculation Binding Studies Dynamics Validation

48. Distance Restraints

49. Restraint Lists

50. DANGLE – Dihedral Angle Restraints

51. NMR Pipeline Spectrum Visualisation Assignment Met24H N -N Restraint Generation Structure Calculation Binding Studies Dynamics Validation

52. Format Converter

53. EXTEND-Nmr MDD Prodecomp Auremol CCPNmr ARIA ISD Haddock Cing BMRB Deposition

54. ARIA

55. NMR Pipeline Spectrum Visualisation Assignment Met24H N -N Restraint Generation Structure Calculation Binding Studies Dynamics Validation

56. Structure Ensembles

57. Ramachandran Plot

58. Violations

59. Structure Viewer

60. Cing

61. NMR Pipeline Spectrum Visualisation Assignment Met24H N -N Restraint Generation Structure Calculation Binding Studies Dynamics Validation

62. NMR Series

63. Data Analysis

66. NMR Pipeline Spectrum Visualisation Assignment Met24H N -N Restraint Generation Structure Calculation Binding Studies Dynamics Validation

67. Thank you! Cambridge Tim Stevens Wayne Boucher Rasmus Fogh Wim Vranken Ernest Laue Berlin Frank Eisenmenger Barth-Jan van Rossum Hartmut Oschkinat Paris Benjamin Bardiaux Michele Fossi Thérèse Malliavin Michael Nilges www.ccpn.ac.uk www.protein-nmr.org.uk