============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 1 0.840 -3.402 -0.066 -3.426 -99.200 -91.000 PHE 4 1.000 4.670 2.893 -1.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA79 TYR 1 HA -0.02 -0.11 0.18 -0.75 4.56 3.86 1plwA79 TYR 1 HB2 -0.02 0.03 0.02 -0.04 3.06 3.04 1plwA79 TYR 1 HB3 -0.04 0.05 -0.12 -0.04 2.98 2.82 1plwA79 TYR 1 HD2 -0.05 0.07 -0.18 -0.04 7.15 6.94 1plwA79 TYR 1 HE2 -0.05 0.00 -0.12 -0.04 6.85 6.64 1plwA79 GLY 2 H -0.45 -0.04 0.08 -0.55 8.43 7.47 1plwA79 GLY 2 HA2 0.01 0.29 0.85 -0.51 4.01 4.65 1plwA79 GLY 2 HA3 -0.05 -0.08 0.34 -0.51 4.01 3.72 1plwA79 GLY 3 H 0.09 -0.07 0.06 -0.55 8.43 7.96 1plwA79 GLY 3 HA2 -0.01 0.09 0.30 -0.51 4.01 3.88 1plwA79 GLY 3 HA3 -0.50 0.24 0.70 -0.51 4.01 3.93 1plwA79 PHE 4 H -0.51 0.07 0.03 -0.55 8.34 7.38 1plwA79 PHE 4 HA 0.08 0.26 0.80 -0.75 4.62 5.01 1plwA79 PHE 4 HB2 0.02 0.02 -0.06 -0.04 3.15 3.09 1plwA79 PHE 4 HB3 0.03 0.06 0.08 -0.04 3.06 3.18 1plwA79 PHE 4 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.22 1plwA79 PHE 4 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 1plwA79 PHE 4 HZ 0.02 0.03 -0.03 -0.04 7.32 7.30 1plwA79 MET 5 H 0.07 -0.17 0.01 -0.55 8.47 7.83 1plwA79 MET 5 HA 0.03 0.18 0.27 -0.75 4.52 4.24 1plwA79 MET 5 HB2 -0.39 -0.06 0.09 -0.04 2.15 1.75 1plwA79 MET 5 HB3 -0.12 0.10 0.07 -0.04 2.03 2.04 1plwA79 MET 5 HG2 0.13 -0.06 0.04 -0.04 2.63 2.69 1plwA79 MET 5 HG3 -0.06 -0.06 0.08 -0.04 2.56 2.48 1plwA79 MET 5 HE3 0.06 0.01 -0.02 -0.04 2.10 2.10