NMR Course, Lectmes, Table of Contents 15:57 PM April 13, 1999

r-Prefekt : Prof. Jyoti Chattopadhyaya

r

Phone : 018- 4714577Email : Jyoti.Chattopadhyaya@BioorgChem.uu.se

Phone : 018-4714082 }..Kursansvari : Peter A backEmaIl : Peter.Agback @BloorgChem.uu.se g g

Fax : 018- 5544 95 Dep't ofBioorganic ChemistryWWW : http://BioorgChem.boc.uu.se/teaching/NMR-Course

Lecturer

Jyoti ChattopadhyayaPeter Agback

PeterAgbackPeter Agback

PeterAgbackPeter Agback

Parag AcharyaParag AcharyaJohan IsakssonJohan Isaksson

Introduction

Lecturel&2

Lecture3

Lecture4

Lecture5

Lecture6

Lecture7

r Lecture 8

Lecture9

Lectures 10

Lectures 11

Johan Isakssonr- Lecture 12

/

Tania MaltsevaTania MaltsevaTania Maltseva

Lec ture 13

Lecture 14

Lec ture 15

Tania MaltsevaLec ture 16

Tania MaltsevaTania MaltsevaAndras Földesi

Lecture 17a

Lecture 17b

Lecture 18 & 19

PetefAgback

PetefAgbackLecture 20Lec ture 21

Table of ContentsTitle or content of lectures

Some Examples of What NMR Spectroscopy Can DoThe Fundamental Theories of NMR. Part IThe Fundamental Theories of NMR. Part nThe Chemical ShiftThe Spin-Spin CouplingThe Analysis of NMR SpectraThe Karplus EquationThe Pseudorotation ConceptThe Processes of RelaxationThe Nuclear Overhauser EffectThe Enhancement of the Sensitivity of Heteronuclei UsingPolarization TransferPractical Introduction to Theory and Implementation ofMultiDucIear, Multidimensional NMR ExperimentTwo-Dimensional Con-elation SpectroscopyThe NOESY and ROESY ExperimentsThe NOESY and ROESY Experiments (part 2) andThe Back-Calculation of NOE Spectra Using theDensity MatrixThe Hetero- and Homonuclear Chemical Shift CorrelationExperimentsNew developments in NMRThe Simplification of NMR Spectra by Isotope LabellingHow NMR Data Is Used to Build an NMR-ConstrainedMolecular ModelNMR of proteins

Concluding remarks, Questions, Discussionsand Evaluation Peter Agback

Page 111

14:43 PM April 23, 1999NMR Course, Timeplan

NMR course (Apr 27- May 26, 1999)

13.00-15.00 I

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! 8.15-10.00 I

Intro+Lect 1 (JC+PA1)

C10:305 I!Lect 3 (PA1) C8:305

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woo Apr 28 Lect 4 (PA1) C8:305

Lect 6 (PAJ) C4:305! Thu I Apr 29 I Lect 5 (PA1) C4:305

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woo I May 19 I Lect 19 (PA1) C8:30S Lab 8 (TM) A9:104 Lab 8 {1M) A9:104

xxxxx

Tutorial A9:104

I(PA1+CT)Tutorial A9: 104

(PA1+CT)

Apr 30 I xxxxx xxxxx

Ma y 3 xxxxx I ~ I xxxxx xxxxx

~ xxxxx I xxxxx I XXXXX XXXXX I

~ -Lect 7 (PA2) C10:305 La:t 8 (PA2) B22 Lab 1 * (cr + TM) XXXXX

I May 6 A: Lab 2* I A: Lab 2* I A: Lab 3* (Cf) A: Lab 3* (CT)

(TM+CT +PA1) (TM+CT +PA1) B: Lab 2* B: Lab 2*

B: Lab 3* (Cf), B: Lab 3* (CT) (TM+CT+PA1) I (TM+CT+PA1)

XXXXX Lect 9 JI C10:305 Lab 4* (C Lab 4* (CT)

Lect 10 (JI) C10:305, Lect 12 C10:305 XXXXX XXXXX

Lect 11 (JD C8:301 Lect 13 C8:301 XXXXX XXXXX

Lect 14 (TM) C10:305 Lect 15 C10:305 Lab 5 A9:104 Lab 5 (TM) A9:104I

XXXXX IXXXXX XXXXX ,XXXXX I

XXXXX XXXXX XXXXX XXXXXLect 16 (TM) C8:305 ! La:t 17 (TM+AF) Lab 6 (TM) A9:104 I Lab 6 (TM) A9:104

C8:305

I Tutorial C10:305

(TM+PA1)

Tutorial C8:305

(TM+PA1)

..!!!!L1 May 20 Lect 20 (PA1) C10:305 XXXXX XXXXX

~ May 21 Lab 9* (PA1) I Lab 9* (PA1) XXXXX I

woo I May 26 I Lab lo* (PA1) I Lect 21 (A1I) C8:305 I XXXXX I XXXXXr"'

JC = Jyoti Chattopadhyaya, TM = Tania Maltseva, P Al = Peter Agback, n = Johan IsakssonAF = Andras Földesi, CT = Christophe Thibaudeau, PA2 = Parag Acharya

r-,

Monday May 31 09.00 -15.00 Exam NMR Magistern, sal AFriday JuDe II ???? -???? Re-Exam NMR ???Wednesday August 25 ???? -???? Re-Exam NMR ???

Lectures, lab sessions and tutorials take place in the lecture halls in BMC indicated inthe schedule above.Lab sessions marked by 1*1 (Lab 1-4, 7, and 9-10) will take place in the NMR room at

Bioorganic Chemistry (DS floor 0).

Please note that all laboratory work is obligatory

Page 111

14:55 PM April 23, 1999NMR Course, Schedule

NMR course (April 27 -May 26, 1999)

C10:305

C8:305

A9:104

C4:305

A9:104

C10:305 + B22

D8 floor O, NMR room

D8 floor 0, NMR room

C10:305

D8 floor 0, NMR room

C10:305

C8:301

C10:305

A9:104

C8:305

A9:104

C10:305

C10:305

D8 floor 0, NMR room

C8:305

C8:305

A9:104

C10:305

D8 floor 0, NMR room

D8 floor 0, NMR room

C8:305

Intro and Lectures 1 & 2

Lectures 3 & 4

Tutoria1

Lectures 5 & 6

Tutoria1

Lectures 7 & 8

LabWork 1

Lab Work 2 & 3

Lecture9

Lab Work 4

Lectures 10 & 12

Lectures 11 & 13

Lectures 14 & 15

LabWork5

Lectures 16 & 17

Lab Work 6

~ture 18

Tutoria1

Lab work 7

~ture 19

Tutoria1

Lab work 8

Lecture 20

Lab work 9

Lab work 10

~ture 21

Tuesday Apr 27 08.15 -12.00

Wednesday Apr 28 08.15- 12.00

Wednesday Apr28 13.00 -17.00

Thursday Apr 29 08.15 -12.00

Thursday Apr29 13.00 -17.00

Wednesday May 5 08.15- 12.00

Wednesday May5 13.00 -17.00

("' Thursday May 6 08.15 -17.00

Friday May 7 10.15 -12.00

Friday May 7 13.00 -17.00

Monday May 10 08.15- 12.00("'

Tuesday May 11 08.15- 12.00

Wednesday May 12 08.15- 12.00

Wednesday May 12 13.00 -17.00

Monday May 17 08.15 -12.00

Monday May 17 13.00 -17.00

Tuesday May 18 08.15 -10.00

Tuesday May 19 10.15- 12.00

Tuesday May 18 13.00 -17.00

Wednesday May 19 08.15- 10.00

Wednesday May 19 10.15- 12.00

Wednesday May 19 13.00 -17.00I'""""', Thursday May 20 08.15 -10.00

Friday May 21 08.15- 12.00

Wednesday May 26 08.15- 10.00

r Wednesday May 26 10.15- 12.00

Magistem, sal A

check when

check when

Tenta NMR

Orotenta NMR

Orotenta NMR

Examination dates:

Monday May 31 09.00 -15.00

Friday June I1 ???? -????

Wednesday August 25 ?? .?? -?? .??

Lectures, lab sessions and tutorials take place in the lecture halls in BMC indicated in the schedule above.

Please note that alllaboratory work is obligatory.

Page 111

15:41 PM April 13, 1999NMR Course. LechJres

The NMR course: (April 27- May 26, 1999)

Totallecturing time: -42 h. Total time for practical problems (including hands-on experience on500 and 600 MHz NMR spectrometers and data reduction): -40 h.

* The lectures will consist of the following parts:Part I: Principles of NMR spectroscopyPart II: 20 NMR spectroscopyPart m: Application of 10 and 20 NMR spectroscopy in the deternIination of the solution

confornIation of nucleic acids.

lntroduction by Jyoti Chattopadhyaya (-0.5h) (Tue, Apr 27, '99, (08.15- 08.45h)):

Some Examples of What N MR Spectroscopy Can Do

" ,(Tue, Apr 27, '99, (08.45- 12.00h)):Lectures 1 & 2 by Peter Agback (-3.5h)

The Fundamental Theories of N MR. Part I

(Wed, Apr 28, '99 (08.15- 10.00h)):r Lecture 3 by Peter Agback ( -2h)

The Fundamental Theories of N MR. Part II

(Wed, Apr 28, '99 ( 10.15- 12.00h)):Lecture 4 by Peter Agback (-2h)

The Chemical Shift

(Thu, Apr 29, '99 (08.15- 10.00h)):Lectnre 5 by Peter Agback (-2h)

The Spin-Spin Conpling

(Thu, Apr 29, '99 (10.15- 12.00h)):Lecture 6 by Peter Agback (-2h)The Analysis of NMR Spectra

(Wed, May 5, '99 (08.15- 10.00h)):Lecture 7 by Parag Acharya (-2h)r- The Karplus Equation

(Wed, May 5, '99 (10.15- 12.00h)):Lecture 8 by Parag Acharya (-2h)r The Pseudorotation Concept

(Wed, May 5, '98 (10.15- 12.00h)):Lecture 9 by Parag Acharya (-2h)

The Processes or Relaxation

(Mon, May 10, '99 (08.15- 10.00h)):Lectnre 10 by Johan Isaksson (-2h)The Nnclear Overhanser Effect

Lecture 12 by Tania Maltseva (-2h) (Mon, May 10, '99 (10.15 -12.00h)):

Practical Introduction to Theory and Implementation of Multinuclear, MultidimensionalNMR Experiment

Page 1/2

NMR Course. Lecwres 15:41 PM Apri113, 1999

Lecture II by Johan Isaksson (-2h) (Tue, May 11, '99 (08.15 -10.00h)):The Enhancement of the Sensitivity of Heteronuclei Using Polarisation Transfer

(Tue, May 11, '99 ( 10.15- 12.00h)):Lecture 13 by Tania Maltseva (-2h)

Two-Dimensional Correlation Spectroscopy

(Wed, May 12, '99 (08.15- 10.00h)):Lecture 14 by Tania Maltseva (-2h)The NOESY and ROESY Experiments

Lecture IS by Tania Maltseva (-2h) (Wed, May 12, '99 (10.15- 12.00h)):The NOESY and ROESY Experiments (Part 2) and The Back-Calculation of NOESpectra Using the Density Matrix

~

Lecture 16 by Tania Maltseva (-2h) (Mon, May 17, '99 (08.15- 10.00h)):

The Hetero- and Homonuclear Chemical ShiIt Correlation Experiments

,--Lecture 178 by Tania Maltseva (-lh)

New developments in N MR

(Mon, May 17, '99 (10.15 -11.00h)):

Lecture 17b by Andras Földesi (-lh) (Mon, May 17, '99 (11.15 -12.00h)):

The Simplification of N MR Spectra by Isotope Labelling

Lecture 18 by Peter Agback (-2h) (Tue, May 18, '99 (08.15- 10.00h)):How NMR Data Is Used to Build an NMR-Constrained Molecular Model

Lecture 19 by Peter Agback (-2h) (Wed, May 19, '99 (08.15- 10.00h)):How NMR Data Is Used to Build an NMR-Constrained Molecular Model

r Lecture 20 by Peter Agback (-2h)

NMR of proteins(Thu, May 20, '99 (08.15- 10.00h)):

Lecture 21 by all teachers (-2h) (Wed, May 26, '99 ( 10.15- 12.00h)):,,-..

Concluding remarks, Questions, Discussions and Evaluation

Page 212

14:56 ~ April 23, 1999NMR Course, Lab outline

Lab 1. Introduction to the NMR Software (CT , TM,P Al) Wed May 5 '99

Students divided into two groups.Processing of an FIO: Fourier transformation (Ff).Window functions..Phase correction, integration, baseline correction, calibration.

Lab 2. Chernical Shifts and Coupling Constants (lH) (CT) WedMay 6, '99Students divided into two groups.Understanding l-dimensionallH-spectra with and without decoupling..Strategy for the assignment of resonances in 10 spectra..Extraction of 1 H chernical shifts and coupling constants..Analysis of a cornplex spin system.

, Lab 3. 13C Chernical Shifts and Coupling constants (CT) Thu May 6, '99Students divided into two groups.Structure elucidation using 13C NMR..Strategy for the assignment of resonances in 10 spectra..How to determine the multiplicity of carbon atoms.

,-.. Lab 4. Karplus eq's and the Pseudorotation Concept (CT) Fri May 7, '99.Estimation of the geometry of five-rnernbered rings (pseudorotational analysis) based on proton-

proton coupling constants..Estimarlon of the conformation around gamma and epsilon torsions in nucleotides.

Lab 5. Interpretation of2D Spectra: An Introduction (TM) WedMay 12, '99

.Interpretation of 10 lH- and 13C-NMR spectra and 20 COSY and 13C-IH Correlation Spectra.

.Interpretation of simple 20 spectra (COSY, TOCSY, NOESY) for the cornplete as signment.

Lab6.2D-NMR(ll) (TM) MonMay 17, '99.NOESY & COSY spectra, assignment for a IO-mer ONA duplex.

Lab 7. 2D-NMR (ID) (TM) Tue May 18, '99.NOE volume estirnation for a 10-rner ONA duplex.

Lab8.2D-NMR(IV) (TM) WedMay19, '99.NOESY spectra, assignment for a 21-rner RNA.

r Lab 9. Structure Refinement based on 2D-NMR Data (I) (PAl) Fri May 21, '99.Use of restrained MO to obtain the conformation of a 10-rner DNA duplex.

Lab 10. Structure Refinement based on 2D-NMR Data (II) (PAl) Wed May 26, '99.Analysis of the obtained conformation of a 10-rner ONA duplex.

f

CT = Christophe Thibaudeau, TM = Tania Maltseva, p Al = Peter Agback

Page 111

15:14 PM April 13, 1999NMR Course, List of Teachers & WWW

List of all teachers from the Dep't of Bioorganic Chemistry

involved in the the

4p course in NMR Spectroscopy in April-May 1999.

Telephone -~ailName

018- 4714577

018- 4714980

! Jyoti.Chattopadhyaya @ BioorgChem.uu.se

Tania.Maltseva @ Bioor~Chem. uu.se

Professor Jyoti Chattopadhyaya

Lecturer Tania Maltseva

Peter .Agback@ BioorgChem. uu.se018- 4714082Kursansvarig

1018 -4714980

I

018- 4714980

Leeturer Peter AJ!back~

Johan.lsaksson @ BioorgCh~m~.se

018- 4714980---

! Lecturer Johan Isaksson

!

I ~~ Para~ Acharya

~

018- 4714980

I Parag.Acharya @ BioorgChem.uu.se

Christophe. Thibaudeau @ Bloo!g~hem.uu.se

018- 4714994~ Andras.Foldesi @ Bioor~Chem.uu.se

Lecturer Christophe Thibaudeau

Lecturer Andras Földesi

The following WWW pages contain interesting infonnation concerning the NMR course:The 'home page' of the course

I'""

http://bioorgd1Em.b:::>c.uu.se/tffiching/:r:...:JMR-Course/

From here you can easily click your way around to see this year's schedule, course contentin general, lab work, names, addresses and phone numbers of teachers etc.

Pages conceming Lab Work:

http: / /bioorgdle:n.b:>c .uu .se/teadring/:r:-:JMF<:-Course/Iab-Vbrk.htm1

From here you can easily click your way around to get overviews of sofieof the labs, theoretical aspects, detailed lab guides etc.

Page 111

NMR Course, Evaluation 13:35 PM April 13, 1999

Kurslitteratur, kompendier etc.:

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Page 212

13:35 PM Apri113, 1999NMR Course, Evaluation

NMR Spektroskopi (4 p) (Apr27 -May31, 1999)

Kursutvärdering

Kursutvärderingens syfte är att skapa underlag för ev. förändringar i kursens innehåll, uppläggning ochorganisation så att utbildningsmålen ska kunna uppnås på ett allt bättre och effektivare sätt-

Era egna kommentarer och förslag mottages med tacksamhet, gärna då sakliga och konstruktiva sådana-Den 26:e maj ('Lecture 21') är det tänkt att ni ska utvärdera kursen och tillsammans med oss lärare

diskutera om vad som kan göras bättre, vilka moment som bör ses över, förstärkas eller kanske tas bort.Det vore mycket bra om ni då också kunde lämna in detta formulär (ifyllt rorståss).

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