============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 6 0.840 15.571 2.660 0.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hydA1 LEU 1 HA 0.00 -0.08 0.21 -0.75 4.35 3.73 3hydA1 LEU 1 HB2 0.00 -0.00 0.04 -0.04 1.64 1.63 3hydA1 LEU 1 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 3hydA1 LEU 1 HG 0.00 0.00 -0.07 -0.04 1.64 1.53 3hydA1 LEU 1 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 3hydA1 LEU 1 HD23 -0.00 -0.02 -0.34 -0.04 0.89 0.49 3hydA1 VAL 2 H 0.01 0.21 0.10 -0.55 8.24 8.01 3hydA1 VAL 2 HA 0.00 0.17 0.82 -0.75 4.13 4.37 3hydA1 VAL 2 HB 0.02 -0.03 0.04 -0.04 2.12 2.11 3hydA1 VAL 2 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 3hydA1 VAL 2 HG23 0.01 0.03 -0.18 -0.04 0.95 0.77 3hydA1 GLU 3 H -0.01 0.27 0.09 -0.55 8.60 8.40 3hydA1 GLU 3 HA -0.00 0.00 0.81 -0.75 4.29 4.34 3hydA1 GLU 3 HA -0.00 0.00 0.81 -0.75 4.29 4.34 3hydA1 GLU 3 HB2 -0.01 0.00 0.00 -0.04 2.09 2.04 3hydA1 GLU 3 HB2 -0.01 0.00 0.00 -0.04 2.09 2.04 3hydA1 GLU 3 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.03 3hydA1 GLU 3 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.03 3hydA1 GLU 3 HG2 -0.03 0.00 -0.22 -0.04 2.34 2.06 3hydA1 GLU 3 HG2 -0.03 0.00 -0.22 -0.04 2.34 2.06 3hydA1 GLU 3 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 3hydA1 GLU 3 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 3hydA1 ALA 4 H -0.01 0.31 0.10 -0.55 8.40 8.25 3hydA1 ALA 4 HA -0.17 0.18 0.90 -0.75 4.34 4.50 3hydA1 ALA 4 HB3 -0.13 0.02 -0.11 -0.04 1.41 1.16 3hydA1 LEU 5 H -0.34 0.30 0.13 -0.55 8.37 7.92 3hydA1 LEU 5 HA -0.04 0.14 0.82 -0.75 4.35 4.52 3hydA1 LEU 5 HB2 -0.05 0.03 -0.14 -0.04 1.64 1.43 3hydA1 LEU 5 HB3 -0.10 -0.00 0.08 -0.04 1.64 1.57 3hydA1 LEU 5 HG -0.03 -0.03 -0.24 -0.04 1.64 1.30 3hydA1 LEU 5 HD13 0.02 0.00 -0.05 -0.04 0.93 0.85 3hydA1 LEU 5 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 3hydA1 TYR 6 H 0.17 0.26 0.11 -0.55 8.29 8.28 3hydA1 TYR 6 HA 0.00 0.15 0.85 -0.75 4.56 4.80 3hydA1 TYR 6 HB2 0.00 -0.00 0.08 -0.04 3.06 3.10 3hydA1 TYR 6 HB3 0.00 0.05 0.00 -0.04 2.98 2.99 3hydA1 TYR 6 HD2 0.00 0.02 -0.07 -0.04 7.15 7.06 3hydA1 TYR 6 HE2 0.00 0.02 -0.10 -0.04 6.85 6.73 3hydA1 LEU 7 H 0.07 0.26 0.02 -0.55 8.37 8.16 3hydA1 LEU 7 HA 0.06 0.20 0.39 -0.75 4.35 4.25 3hydA1 LEU 7 HB2 0.03 0.03 0.07 -0.04 1.64 1.72 3hydA1 LEU 7 HB3 0.04 0.10 -0.18 -0.04 1.64 1.56 3hydA1 LEU 7 HG 0.02 0.01 0.01 -0.04 1.64 1.63 3hydA1 LEU 7 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 3hydA1 LEU 7 HD23 0.00 -0.00 -0.18 -0.04 0.89 0.67