*HEADER    PROTEINASE INHIBITOR(TRYPSIN)           21-OCT-94   1AMB    
*COMPND    ALZHEIMER'S DISEASE AMYLOID BETA-PEPTIDE (RESIDUES 1 - 28)  
*COMPND   2 (E.C. NUMBER NOT ASSIGNED) (NMR, MINIMIZED AVERAGE         
*COMPND   3 STRUCTURE)                                                 
*SOURCE    HUMAN (HOMO SAPIENS)                                        
*AUTHOR    J.TALAFOUS,K.J.MARCINOWSKI,G.KLOPMAN,M.G.ZAGORSKI           
*REVDAT   1   20-DEC-94 1AMB    0                                      

* NO STANDARDS HAVE YET BEEN SET FOR THE PRESENTATION OF NMR RESTRAINT
* DATA.  HOWEVER, THIS FILE CONTAINS ALL RESTRAINTS USED IN THE
* SOLUTION OF THE ALZHEIMER'S DISEASE BETA-(1-28) AMYLOID PEPTIDE.
* THE FILES BELOW CAN BE READ DIRECTLY BY X-PLOR 3.0 (A. T. BRUNGER)
* AFTER REMOVING LINES WITH AN ASTERIX IN COLUMN 1.
* FURTHER INFORMATION ABOUT THE USE OF THESE FILES CAN BE FOUND IN THIS
* REFERENCE: J. TALAFOUS, K. J. MARCINOWSKI, G. KLOPMAN, M. G. ZAGORSKI
* BIOCHEMISTRY 33, 7788-7796, (1994).
* NOTE: DISTANCE RESTRAINTS WITH AN EXCLAMATION MARK IN THE FIRST
* COLUMN (9 IN TOTAL) ARE ARGUABLE IN TERMS OF INTENSITY TO VOLUME
* QUANTITATION OR SPECTRAL ASSIGNMENT AND WERE USED IN THE CALCULATIONS.
*********************************************************************
* X-PLOR 3.0 FILE 1: qualout.tbl 
* CONTAINS QUALITATIVE INTERRESIDUE RESTRAINTS (52) THAT ARE
* ESTIMATED BY THE STANDARD CATEGORIZATION METHOD (WUTHRICH, 1986)
remarks lst value is equ. value, 2nd value is error on - side
remarks 3rd value is error on + side
remarks NOE classification:
remarks !strong=1.8-2.7  2.4 0.6 0.3
remarks !medium=1.8-3.3  3.0 1.2 0.3
remarks !weak= 1.8-5.0  4.0 2.2 1.0
evaluate ($S1=2.4) !strong equilibrium distance
evaluate ($S2=0.6) !minus
evaluate ($S3=0.3) !plus
evaluate ($M1=3.0) !medium
evaluate ($M2=1.2) 
evaluate ($M3=0.3)
evaluate ($W1=4.0) !weak
evaluate ($W2=2.2)
evaluate ($W3=5.0)
assign (resi 2 and name ha)(resi 5 and name hn) $W1 $W2 $W3
assign (resi 2 and name hb*)(resi 3 and name hn) $W1 $W2 $W3
assign (resi 4 and name hn)(resi 5 and name hn) $M1 $M2 $M3
assign (resi 6 and name ha)(resi 6 and name hn ) $W1 $W2 $W3
assign (resi 6 and name ha)(resi 7 and name hn) $W1 $W2 $W3
assign (resi 6 and name hb*)(resi 7 and name hn) $W1 $W2 $W3
assign (resi 8 and name hb*) (resi 12 and name hg*) $W1 $W2 $W3
assign (resi 9 and name ha*)(resi 10 and name hn) $W1 $W2 $W3
assign (resi 10 and name hd*)(resi 11 and name hg*) $W1 $W2 $W3
assign (resi 11 and name hb1)(resi 16 and name hn) $W1 $W2 $W3
assign (resi 12 and name hg1*)(resi 16 and name he*) $W1 $W2 $W3
assign (resi 12 and name hb)(resi 16 and name hn) $W1 $W2 $W3
assign (resi 12 and name ha)(resi 12 and name hg2*) $W1 $W2 $W3
assign (resi 12 and name ha)(resi 14 and name hn) $W1 $W2 $W3
assign (resi 12 and name ha)(resi 15 and name hb*) $M1 $M2 $M3
assign (resi 12 and name hg*) (resi 16 and name he*) $W1 $W2 $W3
assign (resi 13 and name hb*)(resi 14 and name hn) $S1 $S2 $S3
assign (resi 14 and name hb*)(resi 15 and name hn) $W1 $W2 $W3
assign (resi 14 and name hb2)(resi 11 and name ha) $W1 $W2 $W3
assign (resi 14 and name hd2)(resi 15 and name hn) $W1 $W2 $W3
assign (resi 14 and name hd2)(resi 17 and name hd*) $W1 $W2 $W3
assign (resi 14 and name hd2)(resi 18 and name hg*) $M1 $M2 $M3
assign (resi 14 and name he1)(resi 18 and name hg*) $W1 $W2 $W3
assign (resi 15 and name ha)(resi 16 and name hn) $W1 $W2 $W3
assign (resi 15 and name ha)(resi 18 and name hb) $W1 $W2 $W3
assign (resi 15 and name ha)(resi 18 and name hn) $W1 $W2 $W3
assign (resi 15 and name he21)(resi 15 and name hg*) $W1 $W2 $W3
assign (resi 15 and name hg2)(resi 13 and name hd2) $W1 $W2 $W3
assign (resi 17 and name ha)(resi 20 and name hb*) $W1 $W2 $W3
assign (resi 17 and name ha)(resi 21 and name hn) $W1 $W2 $W3
assign (resi 17 and name hb*) (resi 21 and name hb*) $W1 $W2 $W3
assign (resi 18 and name ha)(resi 20 and name hn) $W1 $W2 $W3
assign (resi 18 and name hg*)(resi 14 and name hd2) $W1 $W2 $W3
assign (resi 19 and name hb*)(resi 20 and name hn) $M1 $M2 $M3
assign (resi 19 and name hb*)(resi 22 and name hn) $W1 $W2 $W3
assign (resi 20 and name hb1)(resi 21 and name hb*) $W1 $W2 $W3
assign (resi 20 and name hn)(resi 18 and name hg*) $W1 $W2 $W3
assign (resi 20 and name hn)(resi 24 and name hg2*) $W1 $W2 $W3
assign (resi 20 and name hb2)(resi 22 and name hn) $W1 $W2 $W3
assign (resi 21 and name ha)(resi 22 and name hn) $W1 $W2 $W3
assign (resi 21 and name hb*)(resi 24 and name hb) $W1 $W2 $W3
assign (resi 21 and name hb*)(resi 24 and name hg1*) $W1 $W2 $W3
assign (resi 22 and name hb*)(resi 23 and name hn) $W1 $W2 $W3
!assign (resi 22 and name hn)(resi 20 and name ha) $W1 $W2 $W3 
assign (resi 22 and name hb1)(resi 23 and name hn) $W1 $W2 $W3
assign (resi 24 and name hb)(resi 25 and name hn) $M1 $M2 $M3
assign (resi 25 and name ha*)(resi 26 and name hn) $W1 $W2 $W3
assign (resi 25 and name ha*)(resi 27 and name hn) $W1 $W2 $W3
assign (resi 26 and name ha) (resi 24 and name hg2*) $W1 $W2 $W3
assign (resi 27 and name hb*)(resi 27 and name hd21) $W1 $W2 $W3
assign (resi 27 and name hb*)(resi 27 and name hd22) $M1 $M2 $M3
assign (resi 27 and name hn)(resi 25 and name ha1) $W1 $W2 $W3
* XPLOR 3.0 FILE 2: quantout.tbl
* NOE DISTANCE RESTRAINTS (152) BASED ON THE QUANTITATIVE
* INTENSITY MEASUREMENT OF INTERRESIDUE CROSSPEAKS
* GENERATED BY FELIX 2.05
assign (resi 2 and name ha)(resi 4 and name hn) 4.85 3.05 0.5
assign (resi 2 and name hb*)(resi 4 and name hn) 5.23 3.43 0.5
assign (resi 2 and name hn)(resi 3 and name hn) 4.05 2.25 0.5
assign (resi 2 and name hn)(resi 4 and name hb*) 6.37 4.57 0.5
assign (resi 2 and name hn)(resi 1 and name hb*) 3.81 2.01 0.5
assign (resi 3 and name ha)(resi 2 and name hn) 5.63 3.83 0.5
assign (resi 3 and name ha)(resi 4 and name hn) 3.26 1.46 0.5
assign (resi 3 and name hb1)(resi 4 and name hn) 3.53 1.73 0.5
assign (resi 3 and name hb2)(resi 4 and name hn) 3.74 1.94 0.5
assign (resi 3 and name hg*)(resi 3 and name ha) 4.5 2.7 0.5
assign (resi 3 and name hn)(resi 4 and name hn) 3.14 1.34 0.5
assign (resi 3 and name hn)(resi 2 and name ha) 3.23 1.43 0.5
assign (resi 3 and name hn)(resi 2 and name hb*) 4.92 3.12 0.5
assign (resi 4 and name hb*)(resi 5 and name hn) 3.04 1.24 0.5
assign (resi 4 and name hb*)(resi 5 and name hn) 3.41 1.61 0.5
assign (resi 5 and name hd*)(resi 5 and name he) 3.83 2.03 0.5
assign (resi 5 and name hn)(resi 4 and name ha) 3.4 1.6 0.5
assign (resi 5 and name hn)(resi 5 and name hb2) 3.5 1.7 0.5
assign (resi 6 and name hn)(resi 7 and name hn) 3.22 1.42 0.5
assign (resi 6 and name hn)(resi 5 and name hn) 3.32 1.52 0.5
assign (resi 6 and name hn)(resi 5 and name ha) 2.62 0.82 0.5
assign (resi 7 and name hb*)(resi 8 and name hn) 3.49 1.69 0.5
assign (resi 8 and name ha)(resi 9 and name ha*) 5.11 3.31 0.5
assign (resi 8 and name hn)(resi 7 and name hn) 3.26 1.46 0.5
!assign (resi 10 and name ha)(resi 6 and name ha) 4.94 3.14 0.5
assign (resi 10 and name hb*)(resi 11 and name hn) 2.9 1.1 0.5
assign (resi 10 and name hb*)(resi 7 and name hb*) 3.75 1.95 0.5
assign (resi 10 and name hd*)(resi 11 and name hn) 4.75 2.95 0.5
assign (resi 10 and name he*)(resi 6 and name hd2) 4.35 2.55 0.5
assign (resi 11 and name ha)(resi 10 and name hd*) 4.27 2.47 0.5
assign (resi 11 and name hb*)(resi 12 and name hn) 3.94 2.14 0.5
assign (resi 11 and name hb2)(resi 12 and name ha) 5.15 3.35 0.5
assign (resi 11 and name hb2)(resi 12 and name hg2*) 5.07 3.27 0.5
assign (resi 11 and name hg*)(resi 10 and name hd*) 5.07 3.27 0.5
!assign (resi 11 and name hn)(resi 12 and name hn) 1.8 0.0 0.5
assign (resi 11 and name hn)(resi 10 and name hn) 3.41 1.61 0.5
assign (resi 11 and name hn)(resi 10 and name ha) 3.63 1.83 0.5
assign (resi 12 and name hb)(resi 13 and name hn) 3.15 1.35 0.5
assign (resi 12 and name hn)(resi 13 and name hn) 2.77 0.97 0.5
assign (resi 12 and name hn)(resi 12 and name hg2*) 3.52 1.72 0.5
assign (resi 12 and name hn)(resi 12 and name hg1*) 4.56 2.76 0.5
assign (resi 13 and name hb1)(resi 14 and name hn) 2.59 0.79 0.5
assign (resi 13 and name he1)(resi 17 and name hd*) 5.29 3.49 0.5
assign (resi 13 and name hn)(resi 12 and name ha) 3.45 1.65 0.5
assign (resi 13 and name hn)(resi 12 and name hg2*) 4.03 2.23 0.5
assign (resi 13 and name hn)(resi 12 and name hg1*) 3.85 2.05 0.5
assign (resi 14 and name ha)(resi 13 and name hd2) 4.53 2.73 0.5
assign (resi 14 and name hb1)(resi 15 and name hn) 3.91 2.11 0.5
assign (resi 14 and name hb1)(resi 13 and name hd2) 4.04 2.24 0.5
assign (resi 14 and name hb1)(resi 15 and name he21) 3.96 2.16 0.5
assign (resi 14 and name hb1)(resi 11 and name ha) 3.37 1.57 0.5
assign (resi 14 and name he1)(resi 12 and name hg2*) 5.88 4.08 0.5
assign (resi 14 and name hn)(resi 15 and name hn) 2.69 0.89 0.5
assign (resi 14 and name hn)(resi 13 and name hn) 3 1.2 0.5
assign (resi 14 and name hn)(resi 13 and name ha) 3.73 1.93 0.5
assign (resi 14 and name hn)(resi 11 and name ha) 3.88 2.08 0.5
assign (resi 15 and name hb*)(resi 16 and name hn) 3.84 2.04 0.5
assign (resi 15 and name hb2)(resi 15 and name hn) 2.27 0.47 0.5
assign (resi 15 and name hb2)(resi 15 and name ha) 2.97 1.17 0.5
assign (resi 15 and name hb2)(resi 12 and name ha) 3.14 1.34 0.5
assign (resi 15 and name hg1)(resi 16 and name hn) 4.02 2.22 0.5
assign (resi 15 and name hg1)(resi 19 and name hd*) 5.19 3.39 0.5
assign (resi 15 and name hg1)(resi 15 and name ha) 3.46 1.66 0.5
assign (resi 15 and name hg2)(resi 16 and name hn) 4.48 2.68 0.5
assign (resi 15 and name hg2)(resi 12 and name ha) 3.81 2.01 0.5
assign (resi 15 and name hn)(resi 16 and name hn) 2.49 0.69 0.5
assign (resi 15 and name hn)(resi 17 and name hn) 3.77 1.97 0.5
!assign (resi 15 and name hn)(resi 14 and name ha) 3.11 1.31 0.5
assign (resi 15 and name hn)(resi 12 and name ha) 3.55 1.75 0.5
assign (resi 15 and name hn)(resi 12 and name hg2*) 4.95 3.15 0.5
assign (resi 16 and name ha)(resi 19 and name hd*) 4.07 2.27 0.5
assign (resi 16 and name hb1)(resi 17 and name hn) 3.35 1.55 0.5
assign (resi 16 and name hb1)(resi 13 and name ha) 3.86 2.06 0.5
assign (resi 16 and name hb2)(resi 17 and name hn) 3.29 1.49 0.5
assign (resi 16 and name hb2)(resi 13 and name ha) 4.58 2.78 0.5
assign (resi 16 and name hd*)(resi 17 and name ha) 2.85 1.05 0.5
assign (resi 16 and name hn)(resi 15 and name ha) 3.03 1.23 0.5
!assign (resi 16 and name hn)(resi 12 and name ha) 3.79 1.99 0.5
assign (resi 17 and name ha)(resi 20 and name hb1) 2.45 0.65 0.5
assign (resi 17 and name hd*)(resi 20 and name hd*) 4.98 3.18 0.5
assign (resi 17 and name hd*)(resi 20 and name hb1) 5.12 3.32 0.5
assign (resi 17 and name hn)(resi 16 and name hn) 2.97 1.17 0.5
assign (resi 17 and name hn)(resi 18 and name hn) 2.81 1.01 0.5
assign (resi 17 and name hn)(resi 14 and name ha) 2.95 1.15 0.5
assign (resi 17 and name hn)(resi 16 and name ha) 3.63 1.83 0.5
assign (resi 18 and name hb)(resi 19 and name hn) 2.83 1.03 0.5
assign (resi 18 and name hb)(resi 15 and name ha) 2.98 1.18 0.5
assign (resi 18 and name hg*)(resi 15 and name ha) 4.44 2.64 0.5
assign (resi 18 and name hn)(resi 17 and name ha) 3.44 1.64 0.5
assign (resi 18 and name hn)(resi 15 and name ha) 3.05 1.25 0.5
assign (resi 18 and name hn)(resi 18 and name ha) 3.05 1.25 0.5
assign (resi 18 and name hn)(resi 17 and name hb*) 3.41 1.61 0.5
assign (resi 19 and name hb*)(resi 16 and name ha) 3.13 1.33 0.5
assign (resi 19 and name hn)(resi 18 and name hn) 2.78 0.98 0.5
assign (resi 19 and name hn)(resi 16 and name ha) 2.81 1.01 0.5
assign (resi 19 and name hn)(resi 18 and name ha) 3.49 1.69 0.5
assign (resi 20 and name ha)(resi 24 and name hn) 2.56 0.76 0.5
assign (resi 20 and name ha)(resi 19 and name hd*) 5.08 3.28 0.5
assign (resi 20 and name ha)(resi 24 and name hg1*) 5.88 4.08 0.5
assign (resi 20 and name ha)(resi 24 and name hg1*) 7.06 5.26 0.5
assign (resi 20 and name hb1)(resi 20 and name ha) 2.63 0.83 0.5
assign (resi 20 and name hb*)(resi 21 and name hn) 3 1.2 0.5
assign (resi 20 and name hb2)(resi 20 and name ha) 2.22 0.42 0.5
assign (resi 20 and name hn)(resi 19 and name hn) 2.93 1.13 0.5
assign (resi 20 and name hn)(resi 17 and name ha) 3.28 1.48 0.5
assign (resi 21 and name hb*)(resi 22 and name hn) 3.57 1.77 0.5
assign (resi 21 and name hb*)(resi 22 and name ha) 4.29 2.49 0.5
!assign (resi 21 and name hb*)(resi 18 and name ha) 3.5 1.7 0.5
assign (resi 21 and name hb*)(resi 24 and name hg2*) 7.53 5.73 0.5
assign (resi 21 and name hb*)(resi 18 and name hg*) 7.05 5.25 0.5
assign (resi 21 and name hn)(resi 20 and name ha) 3.77 1.97 0.5
assign (resi 21 and name hn)(resi 18 and name ha) 3.61 1.81 0.5
assign (resi 22 and name hb1)(resi 19 and name ha) 3.67 1.87 0.5
assign (resi 22 and name hb2)(resi 23 and name hn) 3.15 1.35 0.5
assign (resi 22 and name hb2)(resi 19 and name ha) 3.78 1.98 0.5
assign (resi 22 and name hg2)(resi 22 and name ha) 3.44 1.64 0.5
!assign (resi 22 and name hg2)(resi 18 and name hg*) 6.56 4.76 0.5
assign (resi 22 and name hn)(resi 21 and name hn) 2.7 0.9 0.5
!assign (resi 22 and name hn)(resi 26 and name hn) 4.14 2.34 0.5
assign (resi 22 and name hn)(resi 19 and name ha) 3.94 2.14 0.5
assign (resi 22 and name hn)(resi 21 and name ha) 3.15 1.35 0.5
assign (resi 22 and name hn)(resi 18 and name ha) 3.95 2.15 0.5
assign (resi 23 and name hb*)(resi 24 and name hn) 3.13 1.33 0.5
assign (resi 23 and name hb1)(resi 20 and name ha) 3.52 1.72 0.5
assign (resi 23 and name hb2)(resi 20 and name ha) 3.56 1.76 0.5
!assign (resi 23 and name hb2)(resi 24 and name ha) 4.41 2.61 0.5
assign (resi 23 and name hn)(resi 22 and name hn) 2.54 0.74 0.5
assign (resi 23 and name hn)(resi 24 and name hn) 2.76 0.96 0.5
assign (resi 23 and name hn)(resi 23 and name ha) 3.84 2.04 0.5
assign (resi 23 and name hn)(resi 20 and name ha) 3.86 2.06 0.5
assign (resi 23 and name hn)(resi 22 and name ha) 3.23 1.43 0.5
assign (resi 24 and name hb)(resi 25 and name hn) 3.15 1.35 0.5
assign (resi 24 and name hb)(resi 20 and name hd*) 4.88 3.08 0.5
assign (resi 24 and name hb)(resi 21 and name ha) 3.61 1.81 0.5
assign (resi 24 and name hb)(resi 28 and name hg1) 3.19 1.39 0.5
assign (resi 24 and name hg1*)(resi 27 and name hd22) 5.52 3.72 0.5
assign (resi 24 and name hg1*)(resi 20 and name hd*) 4.18 2.38 0.5
assign (resi 24 and name hg1*)(resi 21 and name ha) 4.42 2.62 0.5
assign (resi 24 and name hg2*)(resi 20 and name hd*) 4.44 2.64 0.5
assign (resi 24 and name hg2*)(resi 20 and name hd*) 5.08 3.28 0.5
assign (resi 24 and name hn)(resi 25 and name hn) 2.72 0.92 0.5
assign (resi 24 and name hn)(resi 23 and name ha) 4.36 2.56 0.5
assign (resi 25 and name hn)(resi 26 and name hn) 3.19 1.39 0.5
assign (resi 25 and name hn)(resi 22 and name ha) 3.62 1.82 0.5
assign (resi 25 and name hn)(resi 24 and name ha) 2.82 1.02 0.5
assign (resi 25 and name hn)(resi 24 and name hg1*) 4.24 2.44 0.5
assign (resi 26 and name hb*)(resi 27 and name ha) 4.85 3.05 0.5
assign (resi 26 and name hn)(resi 25 and name ha1) 4.13 2.33 0.5
assign (resi 27 and name hd22)(resi 27 and name hb*) 4.34 2.54 0.5
assign (resi 27 and name hn)(resi 26 and name hn) 2.88 1.08 0.5
assign (resi 27 and name hn)(resi 26 and name ha) 3.38 1.58 0.5
assign (resi 28 and name hn)(resi 28 and name ha) 3.54 1.74 0.5
* X-PLOR 3.0 FILE 3: quantin.tbl
* NOE DISTANCE RESTRAINTS (47) BASED ON THE QUANTITATIVE 
* INTENSITY MEASUREMENTS OF INTRARESIDUE CROSSPEAKS
* GENERATED BY FELIX 2.05
assign (resi 2 and name hn)(resi 2 and name hb*) 2.73 0.93 0.0
assign (resi 3 and name hb1)(resi 3 and name ha) 2.21 0.41 0.0
assign (resi 3 and name hb2)(resi 3 and name ha) 2.24 0.44 0.0
assign (resi 4 and name ha)(resi 4 and name hd*) 2.27 0.47 0.0
assign (resi 5 and name hb1)(resi 5 and name hd*) 2.44 0.64 0.0
assign (resi 5 and name hb2)(resi 5 and name hd*) 2.41 0.61 0.0
assign (resi 5 and name hg*)(resi 5 and name hn) 2.31 0.51 0.0
assign (resi 5 and name hg*)(resi 5 and name hd*) 2.36 0.56 0.0
assign (resi 7 and name hb*)(resi 7 and name hn) 3.62 1.82 0.0
assign (resi 8 and name hn)(resi 8 and name hb2) 3.06 1.26 0.0
assign (resi 10 and name ha)(resi 10 and name hn) 2.86 1.06 0.0
assign (resi 10 and name ha)(resi 10 and name hd*) 3.65 1.85 0.0
assign (resi 10 and name hb*)(resi 10 and name hn) 2.8 1 0.0
assign (resi 10 and name he*)(resi 10 and name ha) 4.52 2.72 0.0
assign (resi 10 and name hn)(resi 10 and name hd*) 3.96 2.16 0.0
assign (resi 11 and name hb2)(resi 11 and name ha) 2.96 1.16 0.0
assign (resi 11 and name hb2)(resi 11 and name hg*) 3.05 1.25 0.0
assign (resi 11 and name hg*)(resi 11 and name hn) 3.71 1.91 0.0
assign (resi 11 and name hg*)(resi 11 and name ha) 3.56 1.76 0.0
assign (resi 11 and name hn)(resi 11 and name ha) 3.47 1.67 0.0
assign (resi 12 and name ha)(resi 12 and name hg2*) 2.44 0.64 0.0
assign (resi 12 and name hb)(resi 12 and name hn) 2.21 0.41 0.0
assign (resi 15 and name hb2)(resi 15 and name hn) 2.1 0.3 0.0
assign (resi 15 and name he21)(resi 15 and name hg*) 3.08 1.28 0.0
assign (resi 16 and name hd*)(resi 16 and name hg*) 2.02 0.22 0.0
assign (resi 16 and name hg*)(resi 16 and name he*) 3.37 1.57 0.0
assign (resi 17 and name ha)(resi 17 and name hd*) 3.1 1.3 0.0
assign (resi 17 and name hb*)(resi 17 and name hd*) 3.02 1.22 0.0
assign (resi 17 and name hn)(resi 17 and name hb*) 2.33 0.53 0.0
assign (resi 17 and name hn)(resi 17 and name hd*) 4.14 2.34 0.0
assign (resi 18 and name hb)(resi 18 and name hn) 2.2 0.4 0.0
assign (resi 21 and name hb*)(resi 21 and name hn) 2.71 0.91 0.0
assign (resi 22 and name hb1)(resi 22 and name ha) 2.56 0.76 0.0
assign (resi 22 and name hb1)(resi 22 and name hg2) 2.71 0.91 0.0
assign (resi 22 and name hb2)(resi 22 and name hg2) 2.75 0.95 0.0
assign (resi 22 and name hb2)(resi 22 and name hg1) 2.66 0.86 0.0
assign (resi 22 and name hg1)(resi 22 and name hn) 3.04 1.24 0.0
assign (resi 22 and name hg2)(resi 22 and name hn) 2.97 1.17 0.0
assign (resi 23 and name hb2)(resi 23 and name hn) 2.25 0.45 0.0
assign (resi 23 and name hb2)(resi 23 and name ha) 2.76 0.96 0.0
assign (resi 24 and name hn)(resi 24 and name hg2*) 2.8 1 0.0
assign (resi 25 and name hn)(resi 25 and name ha1) 2.28 0.48 0.0
assign (resi 26 and name ha)(resi 26 and name hb*) 3.23 1.43 0.0
assign (resi 26 and name hn)(resi 26 and name ha) 3.02 1.22 0.0
assign (resi 28 and name hb1)(resi 28 and name hg*) 3.63 1.83 0.0
assign (resi 28 and name hb1)(resi 28 and name hg1) 3.27 1.47 0.0
assign (resi 28 and name hb2)(resi 28 and name hg1) 2.98 1.18 0.0
* X-PLOR 3.0 FILE 4 stronghb.tbl
* LOW TEMP DEPENDENT HB, DUMMY NOE RESTRAINTS (16)
remark 'A' = NH to O; 'B' = N to O
evaluate ($HBA1=1.90) 
evaluate ($HBA2=0.30) 
evaluate ($HBA3=0.30)
evaluate ($HBB1=2.90) 
evaluate ($HBB2=0.30) 
evaluate ($HBB3=0.30)
assign (resid 13 and name HN) (resid 9 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 13 and name N) (resid 9 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 15 and name HN) (resid 11 and name O) $HBA1 $HBA2 $HBA3
assign (resid 15 and name N) (resid 11 and name O) $HBB1 $HBB2 $HBB3
assign (resid 16 and name HN) (resid 12 and name O) $HBA1 $HBA2 $HBA3
assign (resid 16 and name N) (resid 12 and name O) $HBB1 $HBB2 $HBB3
assign (resid 17 and name HN) (resid 13 and name O) $HBA1 $HBA2 $HBA3
assign (resid 17 and name N) (resid 13 and name O) $HBB1 $HBB2 $HBB3
assign (resid 23 and name HN) (resid 19 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 23 and name N) (resid 19 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 25 and name HN) (resid 21 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 25 and name N) (resid 21 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 26 and name HN) (resid 22 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 26 and name N) (resid 22 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 27 and name HN) (resid 23 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 27 and name N) (resid 23 and name O)  $HBB1 $HBB2 $HBB3
* X-PLOR 3.0 FILE 5 mediumhb.tbl
* MED TEMP DEPENDENT HB, DUMMY NOE RESTRAINTS (18)
remark 'A' = NH to O; 'B' = N to O
evaluate ($HBA1=1.90) 
evaluate ($HBA2=0.30) 
evaluate ($HBA3=0.30)
evaluate ($HBB1=2.90) 
evaluate ($HBB2=0.41) 
evaluate ($HBB3=0.30)
assign (resid 5 and name HN) (resid 1 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 5 and name N) (resid 1 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 6 and name HN) (resid 2 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 6 and name N) (resid 2 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 7 and name HN) (resid 3 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 7 and name N) (resid 3 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 8 and name HN) (resid 4 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 8 and name N) (resid 4 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 9 and name HN) (resid 5 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 9 and name N) (resid 5 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 10 and name HN) (resid 6 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 10 and name N) (resid 6 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 11 and name HN) (resid 7 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 11 and name N) (resid 7 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 14 and name HN) (resid 10 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 14 and name N) (resid 10 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 18 and name HN) (resid 14 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 18 and name N) (resid 14 and name O)  $HBB1 $HBB2 $HBB3
* X-PLOR 3.0 FILE 6 weakhb.tbl
* HIGH TEMP DEPENDENT HB, DUMMY NOE RESTRAINTS (12)
remark 'A' = NH to O; 'B' = N to O
evaluate ($HBA1=1.90) 
evaluate ($HBA2=0.30) 
evaluate ($HBA3=0.30)
evaluate ($HBB1=2.90) 
evaluate ($HBB2=0.53) 
evaluate ($HBB3=0.30)
assign (resid 12 and name HN) (resid 8 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 12 and name N) (resid 8 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 19 and name HN) (resid 15 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 19 and name N) (resid 15 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 20 and name HN) (resid 16 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 20 and name N) (resid 16 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 21 and name HN) (resid 17 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 21 and name N) (resid 17 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 22 and name HN) (resid 18 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 22 and name N) (resid 18 and name O)  $HBB1 $HBB2 $HBB3
assign (resid 24 and name HN) (resid 20 and name O)  $HBA1 $HBA2 $HBA3
assign (resid 24 and name N) (resid 20 and name O)  $HBB1 $HBB2 $HBB3
* X-PLOR 3.0 FILE 7: tor.h
* HEADER FILE FOR TORSION RESTRAINTS
remark XPLOR man p. 305,383
remark CAUTION Torsion angles are NOT phi 
REMARK hi,med,lo refer to certainty
evaluate ($FR=10.0)
evaluate ($EXPON=2)
evaluate ($PHI3=-110.0)  
evaluate ($DELTA3=20.0)  !hi
evaluate ($PHI4=-120.0)
evaluate ($DELTA4=20.0)  !hi
evaluate ($PHI5=-126.7)
evaluate ($DELTA5=20.0)  !hi
evaluate ($PHI6=-133.3)
evaluate ($DELTA6=30.0)  !med
evaluate ($PHI7=-140.0)
evaluate ($DELTA7=40.0)  !med-lo
evaluate ($PHI8=-150.0)
evaluate ($DELTA8=50.0)  !lo
evaluate ($PHI10=-175.0)
evaluate ($DELTA10=30.0) !hi
evaluate ($PHI11=-160.0)
evaluate ($DELTA11=30.0) !hi
* X-PLOR 3.0 FILE 8: out.tor
* PHI ANGLE RESTRAINTS (27) DERIVED FROM J-VALUES
assign (residue 2 and name HN) (residue 2 and name N)
       (residue 2 and name CA)(residue 2 and name HA)
       $FR -136.0 $DELTA6 $EXPON
assign (residue 3 and name HN) (residue 3 and name N)
       (residue 3 and name CA)(residue 3 and name HA)
       $FR -134.0 $DELTA6 $EXPON
assign (residue 4 and name HN) (residue 4 and name N)
       (residue 4 and name CA)(residue 4 and name HA)
       $FR -147.0 $DELTA8 $EXPON
assign (residue 5 and name HN) (residue 5 and name N)
       (residue 5 and name CA)(residue 5 and name HA)
       $FR -142.0 $DELTA7 $EXPON
assign (residue 6 and name HN) (residue 6 and name N)
       (residue 6 and name CA)(residue 6 and name HA)
       $FR -129.0 $DELTA5 $EXPON
assign (residue 7 and name HN) (residue 7 and name N)
       (residue 7 and name CA)(residue 7 and name HA)
       $FR -155.0 $DELTA8 $EXPON
assign (residue 8 and name HN) (residue 8 and name N)
       (residue 8 and name CA)(residue 8 and name HA)
       $FR -132.0 $DELTA6 $EXPON
assign (residue 9 and name HN) (residue 9 and name N)
       (residue 9 and name CA)(residue 9 and name HA2)
       $FR -144.0 $DELTA7 $EXPON
assign (residue 10 and name HN) (residue 10 and name N)
       (residue 10 and name CA)(residue 10 and name HA)
       $FR -133.0 $DELTA6 $EXPON
assign (residue 11 and name HN) (residue 11 and name N)
       (residue 11 and name CA)(residue 11 and name HA)
       $FR -146.0 $DELTA7 $EXPON
assign (residue 12 and name HN) (residue 12 and name N)
       (residue 12 and name CA)(residue 12 and name HA)
       $FR -114.0 $DELTA4 $EXPON
assign (residue 13 and name HN) (residue 13 and name N)
       (residue 13 and name CA)(residue 13 and name HA)
       $FR -127.0 $DELTA5 $EXPON
assign (residue 14 and name HN) (residue 14 and name N)
       (residue 14 and name CA)(residue 14 and name HA)
       $FR -123.0 $DELTA4 $EXPON
assign (residue 15 and name HN) (residue 15 and name N)
       (residue 15 and name CA)(residue 15 and name HA)
       $FR -144.0 $DELTA7 $EXPON
assign (residue 16 and name HN) (residue 16 and name N)
       (residue 16 and name CA)(residue 16 and name HA)
       $FR -132.0 $DELTA6 $EXPON
assign (residue 17 and name HN) (residue 17 and name N)
       (residue 17 and name CA)(residue 17 and name HA)
       $FR -132.0 $DELTA6 $EXPON
assign (residue 18 and name HN) (residue 18 and name N)
       (residue 18 and name CA)(residue 18 and name HA)
       $FR -144.0 $DELTA7 $EXPON
assign (residue 19 and name HN) (residue 19 and name N)
       (residue 19 and name CA)(residue 19 and name HA)
       $FR -113.0 $DELTA3 $EXPON
assign (residue 20 and name HN) (residue 20 and name N)
       (residue 20 and name CA)(residue 20 and name HA)
       $FR -115.0 $DELTA4 $EXPON
assign (residue 21 and name HN) (residue 21 and name N)
       (residue 21 and name CA)(residue 21 and name HA)
       $FR -130.0 $DELTA5 $EXPON
assign (residue 22 and name HN) (residue 22 and name N)
       (residue 22 and name CA)(residue 22 and name HA)
       $FR -140.0 $DELTA7 $EXPON
assign (residue 23 and name HN) (residue 23 and name N)
       (residue 23 and name CA)(residue 23 and name HA)
       $FR -137.0 $DELTA6 $EXPON
assign (residue 24 and name HN) (residue 24 and name N)
       (residue 24 and name CA)(residue 24 and name HA)
       $FR -126.0 $DELTA5 $EXPON
assign (residue 25 and name HN) (residue 25 and name N)
       (residue 25 and name CA)(residue 25 and name HA2)
       $FR -133.0 $DELTA6 $EXPON
assign (residue 26 and name HN) (residue 26 and name N)
       (residue 26 and name CA)(residue 26 and name HA)
       $FR -144.0 $DELTA7 $EXPON
assign (residue 27 and name HN) (residue 27 and name N)
       (residue 27 and name CA)(residue 27 and name HA)
       $FR -138.0 $DELTA6 $EXPON
assign (residue 28 and name HN) (residue 28 and name N)
       (residue 28 and name CA)(residue 28 and name HA)
       $FR -138.0 $DELTA6 $EXPON
* X-PLOR 3.0 FILE 9: in.tor
* CHI ANGLE RESTRAINTS (2) DERIVED FROM J-VALUES
assign (residue 12 and name HA) (residue 12 and name CA)
       (residue 12 and name CB)(residue 12 and name HB)
       $FR -180.0 $DELTA11 $EXPON
assign (residue 24 and name HA ) (residue 24 and name CA)
       (residue 24 and name CB)(residue 24 and name HB)
       $FR -180.0 $DELTA10 $EXPON

* TOTAL 297 DISTANCE AND 29 TORSION RESTRAINTS
* END OF THIS NMR RESTRAINT FILE


  Entry H atom name         Orig H atom name
  Start of MODEL           1
    1   1H    ASP   1           HT2      ASP   1  19.183  -0.966   0.281
    2   2H    ASP   1           HT1      ASP   1  20.651  -0.198   0.659
    3   3H    ASP   1           HT3      ASP   1  20.047  -1.416   1.673
    4    HA   ASP   1           HA       ASP   1  18.666  -0.047   2.749
    5   1HB   ASP   1           HB2      ASP   1  20.705   1.212   2.942
    6   2HB   ASP   1           HB1      ASP   1  20.517   1.876   1.319
    7    H    ALA   2           HN       ALA   2  19.109   1.767  -0.314
    8    HA   ALA   2           HA       ALA   2  16.480   2.853  -0.333
    9   1HB   ALA   2           HB1      ALA   2  18.768   2.779  -2.096
   10   2HB   ALA   2           HB3      ALA   2  17.286   2.535  -3.020
   11   3HB   ALA   2           HB2      ALA   2  17.472   3.972  -2.015
   12    H    GLU   3           HN       GLU   3  17.717   0.232  -2.449
   13    HA   GLU   3           HA       GLU   3  15.226  -0.622  -3.425
   14   1HB   GLU   3           HB2      GLU   3  16.289  -2.762  -3.870
   15   2HB   GLU   3           HB1      GLU   3  17.307  -1.410  -4.338
   16   1HG   GLU   3           HG2      GLU   3  18.763  -1.702  -2.510
   17   2HG   GLU   3           HG1      GLU   3  17.579  -2.648  -1.607
   18    H    PHE   4           HN       PHE   4  16.786  -1.327  -0.353
   19    HA   PHE   4           HA       PHE   4  15.158  -3.524   0.452
   20   1HB   PHE   4           HB2      PHE   4  17.138  -1.854   1.632
   21   2HB   PHE   4           HB1      PHE   4  15.753  -1.923   2.726
   22    HD1  PHE   4           HD2      PHE   4  17.759  -4.179   0.500
   23    HD2  PHE   4           HD1      PHE   4  15.565  -3.736   4.164
   24    HE1  PHE   4           HE2      PHE   4  18.385  -6.491   1.154
   25    HE2  PHE   4           HE1      PHE   4  16.187  -6.048   4.820
   26    HZ   PHE   4           HZ       PHE   4  17.598  -7.426   3.313
   27    NH1  ARG   5           NH2      ARG   5  15.614   4.545   5.582
   28    NH2  ARG   5           NH1      ARG   5  16.766   3.182   6.969
   29    H    ARG   5           HN       ARG   5  14.849  -0.153   1.639
   30    HA   ARG   5           HA       ARG   5  12.156  -0.587   2.542
   31   1HB   ARG   5           HB2      ARG   5  13.365   2.109   1.911
   32   2HB   ARG   5           HB1      ARG   5  12.129   1.736   3.104
   33   1HG   ARG   5           HG2      ARG   5  13.770   0.417   4.383
   34   2HG   ARG   5           HG1      ARG   5  15.012   0.831   3.196
   35   1HD   ARG   5           HD2      ARG   5  14.711   3.190   3.647
   36   2HD   ARG   5           HD1      ARG   5  13.399   2.833   4.768
   37    HE   ARG   5           HE       ARG   5  15.543   1.402   5.788
   38   1HH1  ARG   5          HH21      ARG   5  14.952   4.672   4.844
   39   2HH1  ARG   5          HH22      ARG   5  16.058   5.339   5.997
   40   1HH2  ARG   5          HH11      ARG   5  16.987   2.263   7.294
   41   2HH2  ARG   5          HH12      ARG   5  17.209   3.978   7.382
   42    H    HIS   6           HN       HIS   6  13.392  -0.240  -0.520
   43    HA   HIS   6           HA       HIS   6  11.206   1.274  -1.713
   44   1HB   HIS   6           HB2      HIS   6  13.594   0.958  -2.660
   45   2HB   HIS   6           HB1      HIS   6  13.029  -0.624  -3.196
   46    HD1  HIS   6           HD1      HIS   6  13.325   2.699  -4.411
   47    HD2  HIS   6           HD2      HIS   6  10.342  -0.203  -4.693
   48    HE1  HIS   6           HE1      HIS   6  11.867   3.357  -6.374
   49    H    ASP   7           HN       ASP   7  12.210  -2.101  -2.348
   50    HA   ASP   7           HA       ASP   7   9.710  -2.958  -3.350
   51   1HB   ASP   7           HB2      ASP   7  11.487  -4.780  -1.732
   52   2HB   ASP   7           HB1      ASP   7  10.541  -5.157  -3.172
   53    H    SER   8           HN       SER   8  10.950  -2.929  -0.011
   54    HA   SER   8           HA       SER   8   8.830  -4.303   1.249
   55   1HB   SER   8           HB2      SER   8  11.005  -3.349   2.278
   56   2HB   SER   8           HB1      SER   8  10.107  -1.843   2.448
   57    HG   SER   8           HG       SER   8  10.029  -4.024   3.981
   58    H    GLY   9           HN       GLY   9   9.139  -0.735   1.029
   59   1HA   GLY   9           HA2      GLY   9   6.364  -0.308   1.700
   60   2HA   GLY   9           HA1      GLY   9   7.459   0.911   1.045
   61    OH   TYR  10           OH       TYR  10   6.146  -0.880  -8.997
   62    H    TYR  10           HN       TYR  10   7.804  -1.483  -1.097
   63    HA   TYR  10           HA       TYR  10   6.165  -0.211  -3.096
   64   1HB   TYR  10           HB2      TYR  10   8.393  -1.541  -3.347
   65   2HB   TYR  10           HB1      TYR  10   7.349  -2.962  -3.370
   66    HD1  TYR  10           HD2      TYR  10   7.799   0.386  -4.938
   67    HD2  TYR  10           HD1      TYR  10   6.259  -3.599  -5.333
   68    HE1  TYR  10           HE2      TYR  10   7.257   0.839  -7.320
   69    HE2  TYR  10           HE1      TYR  10   5.713  -3.154  -7.717
   70    HH   TYR  10           HH       TYR  10   5.780  -1.684  -9.374
   71    H    GLU  11           HN       GLU  11   6.105  -3.556  -1.807
   72    HA   GLU  11           HA       GLU  11   3.477  -4.038  -2.910
   73   1HB   GLU  11           HB2      GLU  11   5.460  -5.531  -1.307
   74   2HB   GLU  11           HB1      GLU  11   3.782  -5.941  -0.949
   75   1HG   GLU  11           HG2      GLU  11   3.365  -6.326  -3.355
   76   2HG   GLU  11           HG1      GLU  11   5.049  -5.936  -3.705
   77    H    VAL  12           HN       VAL  12   4.800  -3.170   0.245
   78    HA   VAL  12           HA       VAL  12   2.355  -3.310   1.715
   79    HB   VAL  12           HB       VAL  12   4.908  -1.780   2.025
   80   1HG1  VAL  12          HG11      VAL  12   2.288  -1.161   3.236
   81   2HG1  VAL  12          HG13      VAL  12   3.557  -1.469   4.421
   82   3HG1  VAL  12          HG12      VAL  12   3.765  -0.197   3.217
   83   1HG2  VAL  12          HG22      VAL  12   4.741  -4.176   2.478
   84   2HG2  VAL  12          HG21      VAL  12   4.997  -3.277   3.975
   85   3HG2  VAL  12          HG23      VAL  12   3.389  -3.879   3.571
   86    H    HIS  13           HN       HIS  13   3.769  -0.883  -0.362
   87    HA   HIS  13           HA       HIS  13   1.957   1.264   0.113
   88   1HB   HIS  13           HB2      HIS  13   3.839   1.593  -1.405
   89   2HB   HIS  13           HB1      HIS  13   3.249   0.316  -2.469
   90    HD1  HIS  13           HD1      HIS  13   3.202   3.885  -2.165
   91    HD2  HIS  13           HD2      HIS  13   0.421   1.034  -3.399
   92    HE1  HIS  13           HE1      HIS  13   1.448   5.127  -3.508
   93    H    HIS  14           HN       HIS  14   1.865  -1.312  -2.329
   94    HA   HIS  14           HA       HIS  14  -0.756  -0.927  -3.276
   95   1HB   HIS  14           HB2      HIS  14  -0.389  -2.884  -4.399
   96   2HB   HIS  14           HB1      HIS  14   1.220  -2.810  -3.692
   97    HD1  HIS  14           HD1      HIS  14   1.876  -4.906  -2.562
   98    HD2  HIS  14           HD2      HIS  14  -2.245  -4.318  -2.359
   99    HE1  HIS  14           HE1      HIS  14   0.947  -6.853  -1.248
  100    H    GLN  15           HN       GLN  15   0.363  -2.321  -0.258
  101    HA   GLN  15           HA       GLN  15  -2.081  -3.578   0.536
  102   1HB   GLN  15           HB2      GLN  15   0.459  -3.276   1.615
  103   2HB   GLN  15           HB1      GLN  15  -0.566  -2.363   2.724
  104   1HG   GLN  15           HG2      GLN  15  -0.976  -4.390   3.658
  105   2HG   GLN  15           HG1      GLN  15  -2.089  -4.588   2.303
  106   1HE2  GLN  15          HE22      GLN  15   0.925  -6.226   0.564
  107   2HE2  GLN  15          HE21      GLN  15   0.276  -4.665   0.382
  108    H    LYS  16           HN       LYS  16  -0.782  -0.342   1.228
  109    HA   LYS  16           HA       LYS  16  -3.038   0.556   2.743
  110   1HB   LYS  16           HB2      LYS  16  -0.821   1.687   2.734
  111   2HB   LYS  16           HB1      LYS  16  -1.120   2.212   1.078
  112   1HG   LYS  16           HG2      LYS  16  -3.245   2.815   3.073
  113   2HG   LYS  16           HG1      LYS  16  -1.753   3.745   3.196
  114   1HD   LYS  16           HD2      LYS  16  -3.523   3.474   0.774
  115   2HD   LYS  16           HD1      LYS  16  -3.294   4.915   1.762
  116   1HE   LYS  16           HE2      LYS  16  -0.709   4.308   1.110
  117   2HE   LYS  16           HE1      LYS  16  -1.559   3.786  -0.345
  118   1HZ   LYS  16           HZ2      LYS  16  -2.376   6.345   0.758
  119   2HZ   LYS  16           HZ1      LYS  16  -0.812   6.296   0.095
  120   3HZ   LYS  16           HZ3      LYS  16  -2.150   5.879  -0.860
  121    H    LEU  17           HN       LEU  17  -2.237   0.949  -0.729
  122    HA   LEU  17           HA       LEU  17  -4.555   2.476  -1.378
  123   1HB   LEU  17           HB2      LEU  17  -2.292   1.506  -2.689
  124   2HB   LEU  17           HB1      LEU  17  -3.642   0.722  -3.511
  125    HG   LEU  17           HG       LEU  17  -3.309   2.808  -4.641
  126   1HD1  LEU  17          HD13      LEU  17  -5.690   2.145  -3.655
  127   2HD1  LEU  17          HD12      LEU  17  -5.466   3.633  -2.736
  128   3HD1  LEU  17          HD11      LEU  17  -5.454   3.675  -4.499
  129   1HD2  LEU  17          HD22      LEU  17  -2.000   3.710  -2.569
  130   2HD2  LEU  17          HD21      LEU  17  -2.879   4.862  -3.573
  131   3HD2  LEU  17          HD23      LEU  17  -3.570   4.318  -2.045
  132    H    VAL  18           HN       VAL  18  -4.012  -0.984  -1.028
  133    HA   VAL  18           HA       VAL  18  -6.546  -1.726  -2.271
  134    HB   VAL  18           HB       VAL  18  -4.439  -3.181  -0.673
  135   1HG1  VAL  18          HG12      VAL  18  -7.091  -4.271  -1.673
  136   2HG1  VAL  18          HG11      VAL  18  -5.762  -5.260  -1.068
  137   3HG1  VAL  18          HG13      VAL  18  -6.588  -4.138   0.012
  138   1HG2  VAL  18          HG22      VAL  18  -4.017  -2.691  -3.064
  139   2HG2  VAL  18          HG21      VAL  18  -4.183  -4.424  -2.783
  140   3HG2  VAL  18          HG23      VAL  18  -5.518  -3.514  -3.490
  141    H    PHE  19           HN       PHE  19  -5.363  -0.952   0.925
  142    HA   PHE  19           HA       PHE  19  -7.659  -1.966   2.373
  143   1HB   PHE  19           HB2      PHE  19  -5.147  -0.905   3.033
  144   2HB   PHE  19           HB1      PHE  19  -6.307   0.269   3.656
  145    HD1  PHE  19           HD1      PHE  19  -8.060  -0.426   5.264
  146    HD2  PHE  19           HD2      PHE  19  -4.981  -3.117   3.954
  147    HE1  PHE  19           HE1      PHE  19  -8.584  -1.944   7.157
  148    HE2  PHE  19           HE2      PHE  19  -5.502  -4.637   5.847
  149    HZ   PHE  19           HZ       PHE  19  -7.304  -4.050   7.448
  150    H    PHE  20           HN       PHE  20  -6.773   1.069   0.841
  151    HA   PHE  20           HA       PHE  20  -8.998   2.565   1.952
  152   1HB   PHE  20           HB2      PHE  20  -7.119   3.854   1.238
  153   2HB   PHE  20           HB1      PHE  20  -7.063   3.045  -0.327
  154    HD1  PHE  20           HD2      PHE  20  -9.093   3.348  -1.904
  155    HD2  PHE  20           HD1      PHE  20  -8.341   5.847   1.509
  156    HE1  PHE  20           HE2      PHE  20 -10.569   5.097  -2.858
  157    HE2  PHE  20           HE1      PHE  20  -9.815   7.596   0.553
  158    HZ   PHE  20           HZ       PHE  20 -10.930   7.221  -1.630
  159    H    ALA  21           HN       ALA  21  -8.388   0.857  -1.127
  160    HA   ALA  21           HA       ALA  21 -10.935   1.626  -2.267
  161   1HB   ALA  21           HB1      ALA  21  -8.622   0.319  -3.160
  162   2HB   ALA  21           HB3      ALA  21  -9.889  -0.904  -3.259
  163   3HB   ALA  21           HB2      ALA  21 -10.078   0.632  -4.105
  164    H    GLU  22           HN       GLU  22  -9.900  -0.903  -0.087
  165    HA   GLU  22           HA       GLU  22 -12.235  -2.576  -0.495
  166   1HB   GLU  22           HB2      GLU  22 -10.088  -2.483   1.631
  167   2HB   GLU  22           HB1      GLU  22 -11.440  -3.608   1.710
  168   1HG   GLU  22           HG2      GLU  22 -10.400  -3.723  -0.910
  169   2HG   GLU  22           HG1      GLU  22  -9.032  -3.831   0.188
  170    H    ASP  23           HN       ASP  23 -11.221  -0.153   1.899
  171    HA   ASP  23           HA       ASP  23 -13.789  -0.311   3.307
  172   1HB   ASP  23           HB2      ASP  23 -11.211   0.912   3.732
  173   2HB   ASP  23           HB1      ASP  23 -12.486   2.096   3.971
  174    H    VAL  24           HN       VAL  24 -12.078   2.361   1.726
  175    HA   VAL  24           HA       VAL  24 -14.266   4.045   1.313
  176    HB   VAL  24           HB       VAL  24 -11.966   3.711  -0.611
  177   1HG1  VAL  24          HG11      VAL  24 -14.157   5.372  -0.721
  178   2HG1  VAL  24          HG13      VAL  24 -12.944   6.386   0.060
  179   3HG1  VAL  24          HG12      VAL  24 -12.611   5.669  -1.516
  180   1HG2  VAL  24          HG23      VAL  24 -11.974   4.417   2.191
  181   2HG2  VAL  24          HG22      VAL  24 -10.601   4.262   1.096
  182   3HG2  VAL  24          HG21      VAL  24 -11.459   5.798   1.224
  183    H    GLY  25           HN       GLY  25 -13.003   1.531  -0.830
  184   1HA   GLY  25           HA2      GLY  25 -14.983   1.952  -2.882
  185   2HA   GLY  25           HA1      GLY  25 -13.966   0.521  -2.719
  186    H    SER  26           HN       SER  26 -14.689  -0.359  -0.174
  187    HA   SER  26           HA       SER  26 -16.929  -1.954  -0.597
  188   1HB   SER  26           HB2      SER  26 -15.781  -2.470   1.376
  189   2HB   SER  26           HB1      SER  26 -15.750  -0.792   1.911
  190    HG   SER  26           HG       SER  26 -18.040  -2.468   1.729
  191    H    ASN  27           HN       ASN  27 -16.942   1.249   0.994
  192    HA   ASN  27           HA       ASN  27 -19.889   1.364   0.517
  193   1HB   ASN  27           HB2      ASN  27 -19.986   2.995   2.302
  194   2HB   ASN  27           HB1      ASN  27 -19.025   1.636   2.884
  195   1HD2  ASN  27          HD22      ASN  27 -17.077   4.587   3.758
  196   2HD2  ASN  27          HD21      ASN  27 -18.504   3.836   4.260
  197    H    LYS  28           HN       LYS  28 -18.456   1.827  -1.747
  198    HA   LYS  28           HA       LYS  28 -18.256   4.799  -1.962
  199   1HB   LYS  28           HB2      LYS  28 -16.733   2.578  -3.097
  200   2HB   LYS  28           HB1      LYS  28 -17.279   3.713  -4.332
  201   1HG   LYS  28           HG2      LYS  28 -16.324   5.144  -2.003
  202   2HG   LYS  28           HG1      LYS  28 -15.085   4.034  -2.592
  203   1HD   LYS  28           HD2      LYS  28 -16.204   5.198  -4.898
  204   2HD   LYS  28           HD1      LYS  28 -15.997   6.525  -3.755
  205   1HE   LYS  28           HE2      LYS  28 -13.672   6.135  -3.546
  206   2HE   LYS  28           HE1      LYS  28 -13.795   4.521  -4.246
  207   1HZ   LYS  28           HZ2      LYS  28 -14.754   6.630  -5.960
  208   2HZ   LYS  28           HZ1      LYS  28 -13.097   6.739  -5.602
  209   3HZ   LYS  28           HZ3      LYS  28 -13.719   5.329  -6.312
   
  No H/Q in entry =         209