th  - 1987 - 51st ENC Conference

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MK29 ANALYS2D -GRAPHICS SOFTWARE FOR PROCESSING AND ANALYSIS OF 2D NMR DATA P. Darba* and L.R. Brown # Department of Biochemistry, University of Wisconsin-Madison, 420 Benry Mall, Madison, WI-53706, U.S.A. and #Research School of Chemistry, The Australian National University, Canberra, A.C.T. 2601, Australia. ANALYS2D and its front-end package PROC2D are software packages used to process and analyze 2D NHR data on VAX and microVAX computers. Developed in FORTRAN77 and Tektronix PLOTIO GKS, it can be transported to other host computers with very little modification. PROC2D does the number crunching part of the operations such as 1D and 2D FFT, phase corrections, baseline corrections and display list generation. ANALYS2D provides for interactive analysis of 2D data including spin picking and bookkeepping of spin system data bases. PROC2D contains interactive routines for setting up 2D processing. It can be used in both interactive and batch processing modes. It is usable with both BRUKER and VARIAN data types and allows user defined 2D transform types like TPPI, States-Haberkorn-Ruben, absolute value and non-quadrature in e 1. It also includes auxillary programs that feature linear combination procedures for efficient generation of multiple quantum and multiple quantum filtered 2D NMR spectra. ANALYS2D has been mainly designed to replace the conventional method of analysis of 2D data using wall paper size plots, with the concept of interactive analysis of 2D spectra on a high resolution graphics workstation. It has menu driven architecture and features display of 2D contours, selective expansions of different regions, creation of spin system data bases, cursor based auto/manual spin picking, comparison of spin system connectivities between different data sets, comparison of experimental spin multiplet patterns with theoretical patterns and pattern library generation.
MK31 SYMMETRY RECOGNITION APPLIED TO TWO DLMENSIOI~AL IH INMR SPECTRA OF PEPTIDES AND PROTEINS Jeffrey C. Hoch I", Flemming M. Poulson 2, Shen Hengyi 2, Mogens Kjaer 2, and Svend Ludvigsen 2 I Rowland Institute for Science 100 Cambridge Parkway Cambridge, Massachusetts 02142 2Chemistry Department Carlsberg Laboratory Gamle Carlsbergvej 10 Valby, DENMARK DK-2500 A hierarchical procedure which automatically locates features in two dimensional NMR spectra based on their symmetry properties is described. The procedure makes use of projection operators derived from group theory. Results of the procedure applied to COSY data for the peptide hormone LHRH and barley subtilisin inhibitor protein are presented.
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28 th �� - 1987 Asilomar
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i 28tb Expcr menz t NhAR Cortfcrcnc
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Program for the 28th ENC April 5-0,
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Monday Evening 7:30 - 9:00 A. N. Ga
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10:00 - 10:30 10:30 - 12:00 C. S. Y
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Sunday - PM TIME DOMAIN MAGNETIC RE
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Sunday - PM MF33 - POSTERS INCREASE
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Sunday - PM MF3 - POSTERS NMR SPECT
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Monday - AM Determination of Protei
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slte-dlrected mutagenesls experlmen
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Monday - AM STRUCTURE AND DYNAMICS
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Monday - AM NOE STUDIES Philip H. B
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Monday - PM The NMR Gyro: An Applic
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Monday - PM NMR for the Detection o
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Tuesday - AM SELECTIVE DATA SAMPLIN
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Tuesday - AM INDIRECT DETECTION OF
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Tuesday - AM NOVEL APPROACHES TO TH
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Tuesday - PM SUPPRESSION OF DIPOLAR
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Tuesday - PM WF54 - POSTERS 2D EXCH
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Tuesday - PM WKI2- POSTERS QUANTITA
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Tuesday - PM WF64 - POSTERS FLOW IM
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. . . 4. -2- D. J. Singel, R. D. Ke
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Wednesday - AM THE DETERmiNATION OF
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Wednesday - AM Field Cycling NMR as
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Wednesday - AM Applications of Soli
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Notes
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Thursday - AM Gradient Transient Ef
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Thursday - AM PULSE SHAPING FOR TWO
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Thursday - AM ACTIVE SHIELD MAGNETS
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o u i.Z o Kiln - Poster Session Lay
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MF01 MF03 MF05 MF07 MF09 MFll MF13
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1MF59 MF61 MF63 MF65 MF67 MF69 MF71
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0.* Presenter MK43 Boyd, J. MK45 Ju
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MF3- POSTERS NMR SPECTROSCOPY BELOW
Page 69 and 70: MF7 slV NMR: A NEW PROBE OF METAL I
Page 71 and 72: MF11 TELLURI~-I~5 AND CADMIUM-Ill N
Page 73 and 74: MF15 PHOSPHORUS POISONING OF THE AU
Page 75 and 76: MFI9 AN EFFICIENT STATOR/ROTOR ASSE
Page 77 and 78: MF23 - POSTERS NMR INVESTIGATIONS O
Page 79 and 80: MF27 MULTINUCLEAR SOLID-STATE NMR S
Page 81 and 82: MF31 SECOND OBSERVATION OF IH MASS
Page 83 and 84: MF35 RELAXATION MECHANISMS AND EFFE
Page 85 and 86: MF39 HIGH RESOLUTION DNP-NMR AND KN
Page 87 and 88: MF43 DESIGN AND USE OF A PULSE SHAP
Page 89 and 90: MF47 SOLID STATE NMR STUDIES OF ISO
Page 91 and 92: ! 1.7 MF51 ULTRA-HIGH RESOLUTION IN
Page 93 and 94: MF55 DYNAMIC PARAMETERS FROM NONSEL
Page 95 and 96: MF59 THE CONE COIL - AN RF GRADIENT
Page 97 and 98: MF63 NON-INVASIVE SPIN LABELING OF
Page 99 and 100: MF67 MAGNETIC RESONANCE IMAGING WIT
Page 101 and 102: MF71 A DESIGN OF HOMOGENEOUS SELF-S
Page 103 and 104: MF75 NMR IMAGING USING CIRCULAR SIG
Page 105 and 106: MF79 IMAGING AND IN WVO SPECTROSCOP
Page 107 and 108: MK3 OLIGONUCLEOTIDE STRUC'I13RE ~ B
Page 109 and 110: MK7 IMPROVEMENTS OF THE 2D TRANSFER
Page 111 and 112: MKI1 THE STRUCTURE OF THE SUBTILISI
Page 113 and 114: MKI5 NA-23 NMR-INVISIBILITY IN LIVI
Page 115 and 116: MKI9 SEQUENTIAL INDIVIDUAL 1H NMR R
Page 117 and 118: MK23 MATER SUPPRESSION TECHNIQUES F
Page 119: MK27 QUANTITATIUN OF 1-D SPECTRA WI
Page 123 and 124: MK35 NETVORKING AND AUTOMATION IN T
Page 125 and 126: MK39 A Partial Excitation Method in
Page 127 and 128: MK43 MjECHANIStCSOFCOHEREHCETRANSFE
Page 129 and 130: MK47 AN IMPROVED CHORTLE PULSE SEQU
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Page 135 and 136: WF66 WF68 WF70 WF72 WF74 WF76 WF78
Page 137 and 138: WK48 Presenter Rance, M. Title Impr
Page 139 and 140: WF4 FIXED FIELD GRADIENT NMR DIFFUS
Page 141 and 142: WF8 MULTIPLE ~ANTUH AND 129XE NMR S
Page 143 and 144: WFI2 DETERMINATION OF ENZYME-STEROI
Page 145 and 146: WF16 CHARACTERIZATION OF TRANSITION
Page 147 and 148: WF20 DESIGN OF AN EFFICIENT PROBE F
Page 149 and 150: WF24 VT CP/MAS NMR OF ANTIFERROMAGN
Page 151 and 152: WF28 DYNAMIC NUCLEAR POLARIZATION I
Page 153 and 154: WF32 SOLID STATE NMR OF PROTEINS P.
Page 155 and 156: WF36 A PROTON MAS NMR METHOD FOR DE
Page 157 and 158: WF40 NONAXIALLT SYMMETRIC DIPOLAR C
Page 159 and 160: WF44 PROTON DETECTED SIP-IH HETCOR
Page 161 and 162: WF4S SEGMENTAL DYNAMICS IN NYLON 66
Page 163 and 164: WF52 ANALYSIS OF CONPLBX NIXTURES B
Page 165 and 166: WF56 LOCALIZED PROTON DENSITY. RELA
Page 167 and 168: WF60 SENSITIVITY OF SURFACE COILS T
Page 169 and 170: WF64- POSTERS NMR FLOW IMAGING C. L
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WF68 The SWIFT Method for In Vlvo L
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WF72 THE DESCI~IPTII]N AND ELIMII~T
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WF76 RAPID ~ F R A M E IMAGING Kenn
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WF80 MULTIPLE QUANTUM FILTERING: US
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WK4 P.E.COSY, DOUBLE QUANTUM FILTER
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WK8 ISOTROPIC MIXING IN DNA Peter F
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WK12 - POSTERS QUANTITATIVE INTERPR
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WK16 MULTINUCLEAR SOLID STATE NMR S
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WK20 ImQm~ss ~ M~/TIDIM~SIGNAL ~ C
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WK24 BROADBAND HETERONUCLEAR DECOUP
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WK28 SELECTION OF COHERENCE TRANSFE
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WK32 C~4IC~L EXCHANGE IN METAL £X/
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WK3C LINEAR PREDICTION Z-TRANSFORM
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WK40 PULSE SHAPING FOR SOLVENT SUPP
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WK44 TWO-DIMENSIONAL POMMIE 13C NMR
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WK48 IMPROVED TECHNIQUES FOR THE AC
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Ackerman, J. L ........... MK25 Ada
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Lee, K.-B ................. WF2 Lei
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Zciglcr, R ................. MF27 Z
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Connie L. Ace Ethicon Inc. Route 22
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Alan Benesi Penn State University D
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Hark S. Brown Yale School of Hed. D
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Michael Cooper Lockheed MSC 0/48-92
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F. David Doty Doty Scientific Inc.
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James S. Frye Colorado State Univ D
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Herbert Gutowski University of Illi
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Edward S. Hsi Union Carbide Corp. P
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Rodney V. Kastrup Exxon Research &
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Guang-Huei Lee Sun Refining/Hkting
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John HcAutiffe Univ of Cincinnati O
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Robin A. Nissan Naval Weapons Cente
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Dattas L. Rabenstein Dept. of Chemi
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Ronald Sager Quantum Design 11568 S
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Robert Skarjune 3M Company Btdg 201
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R. Tearson See program Ann N. Thaye
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David E. Wemmer Univ of California
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Notes
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th  - 1987 - 51st ENC Conference

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