============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 7 1.040 21.218 19.973 -15.698 -99.200 -91.000 TRP6 7 1.020 22.811 18.279 -16.074 -99.200 -91.000 TYR 8 0.840 19.316 23.284 -8.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jufC1 SER 2001 HA -0.00 -0.12 0.23 -0.75 4.49 3.84 1jufC1 SER 2001 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 1jufC1 SER 2001 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.92 1jufC1 SER 2002 H -0.00 0.03 0.08 -0.55 8.46 8.02 1jufC1 SER 2002 HA 0.00 0.07 0.49 -0.75 4.49 4.30 1jufC1 SER 2002 HB2 -0.00 0.08 0.08 -0.04 3.95 4.07 1jufC1 SER 2002 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.96 1jufC1 VAL 2003 H 0.00 0.08 0.19 -0.55 8.24 7.96 1jufC1 VAL 2003 HA -0.00 0.13 0.65 -0.75 4.13 4.15 1jufC1 VAL 2003 HB 0.01 0.03 0.08 -0.04 2.12 2.20 1jufC1 VAL 2003 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1jufC1 VAL 2003 HG23 0.01 0.04 0.02 -0.04 0.95 0.98 1jufC1 ILE 2004 H -0.02 0.17 0.17 -0.55 8.25 8.02 1jufC1 ILE 2004 HA -0.02 0.20 0.97 -0.75 4.18 4.58 1jufC1 ILE 2004 HB -0.05 0.06 0.08 -0.04 1.89 1.93 1jufC1 ILE 2004 HG12 -0.04 -0.05 0.04 -0.04 1.49 1.40 1jufC1 ILE 2004 HG13 -0.08 -0.01 -0.34 -0.04 1.21 0.74 1jufC1 ILE 2004 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.72 1jufC1 ILE 2004 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.71 1jufC1 GLY 2005 H -0.04 0.13 0.14 -0.55 8.43 8.12 1jufC1 GLY 2005 HA2 -0.03 0.11 0.74 -0.51 4.01 4.32 1jufC1 GLY 2005 HA3 -0.03 0.04 0.26 -0.51 4.01 3.77 1jufC1 VAL 2006 H -0.16 0.12 0.04 -0.55 8.24 7.69 1jufC1 VAL 2006 HA -0.47 0.18 0.79 -0.75 4.13 3.88 1jufC1 VAL 2006 HB -1.23 -0.14 0.22 -0.04 2.12 0.93 1jufC1 VAL 2006 HG13 -1.32 0.01 -0.02 -0.04 0.97 -0.40 1jufC1 VAL 2006 HG23 -0.37 0.03 -0.15 -0.04 0.95 0.41 1jufC1 TRP 2007 H -0.46 0.07 0.15 -0.55 7.97 7.18 1jufC1 TRP 2007 HA -0.27 0.04 0.45 -0.75 4.62 4.09 1jufC1 TRP 2007 HB2 -0.06 -0.02 0.10 -0.04 3.23 3.20 1jufC1 TRP 2007 HB3 -0.05 0.09 0.08 -0.04 3.23 3.30 1jufC1 TRP 2007 HD1 -0.05 0.03 0.03 -0.04 7.22 7.19 1jufC1 TRP 2007 HE1 -0.03 0.02 0.01 -0.04 10.20 10.15 1jufC1 TRP 2007 HE3 -0.05 -0.02 0.10 -0.04 7.59 7.59 1jufC1 TRP 2007 HZ2 -0.03 0.02 0.01 -0.04 7.44 7.40 1jufC1 TRP 2007 HZ3 -0.03 0.02 0.04 -0.04 7.13 7.12 1jufC1 TRP 2007 HH2 -0.03 0.02 0.02 -0.04 7.19 7.16 1jufC1 TYR 2008 H -0.00 0.07 0.18 -0.55 8.29 7.98 1jufC1 TYR 2008 HA 0.06 0.09 0.50 -0.75 4.56 4.45 1jufC1 TYR 2008 HB2 0.06 0.05 0.04 -0.04 3.06 3.15 1jufC1 TYR 2008 HB3 0.03 -0.04 0.10 -0.04 2.98 3.04 1jufC1 TYR 2008 HD2 0.02 -0.03 0.02 -0.04 7.15 7.12 1jufC1 TYR 2008 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.77 1jufC1 LEU 2009 H 0.18 0.06 0.05 -0.55 8.37 8.12 1jufC1 LEU 2009 HA 0.10 0.14 0.29 -0.75 4.35 4.13 1jufC1 LEU 2009 HB2 0.07 -0.00 0.09 -0.04 1.64 1.76 1jufC1 LEU 2009 HB3 0.06 0.03 0.07 -0.04 1.64 1.76 1jufC1 LEU 2009 HG 0.09 -0.02 0.05 -0.04 1.64 1.72 1jufC1 LEU 2009 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 1jufC1 LEU 2009 HD23 0.06 0.02 -0.02 -0.04 0.89 0.91