============================================================================= 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 -2.274 2.164 0.626 -99.200 -91.000 PHE 4 1.000 3.756 1.118 -0.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA40 TYR 1 HA 0.37 -0.10 0.19 -0.75 4.56 4.27 1plwA40 TYR 1 HB2 0.09 0.04 0.07 -0.04 3.06 3.21 1plwA40 TYR 1 HB3 0.07 0.05 -0.01 -0.04 2.98 3.06 1plwA40 TYR 1 HD2 0.04 0.10 -0.01 -0.04 7.15 7.24 1plwA40 TYR 1 HE2 -0.07 0.07 0.03 -0.04 6.85 6.84 1plwA40 GLY 2 H -0.89 -0.14 0.13 -0.55 8.43 6.98 1plwA40 GLY 2 HA2 -0.18 0.14 0.37 -0.51 4.01 3.83 1plwA40 GLY 2 HA3 -0.11 0.11 0.34 -0.51 4.01 3.85 1plwA40 GLY 3 H -2.09 0.02 0.15 -0.55 8.43 5.96 1plwA40 GLY 3 HA2 -0.23 -0.01 0.33 -0.51 4.01 3.58 1plwA40 GLY 3 HA3 -0.13 0.13 0.39 -0.51 4.01 3.89 1plwA40 PHE 4 H -0.27 -0.16 -0.09 -0.55 8.34 7.27 1plwA40 PHE 4 HA -0.07 0.30 0.89 -0.75 4.62 4.99 1plwA40 PHE 4 HB2 -0.05 0.05 -0.02 -0.04 3.15 3.09 1plwA40 PHE 4 HB3 -0.10 0.11 -0.13 -0.04 3.06 2.89 1plwA40 PHE 4 HD2 -0.15 -0.05 -0.16 -0.04 7.28 6.88 1plwA40 PHE 4 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1plwA40 PHE 4 HZ 0.04 0.06 -0.01 -0.04 7.32 7.37 1plwA40 MET 5 H -1.25 -0.10 0.03 -0.55 8.47 6.59 1plwA40 MET 5 HA -0.21 0.24 0.46 -0.75 4.52 4.26 1plwA40 MET 5 HB2 -0.25 0.05 0.06 -0.04 2.15 1.97 1plwA40 MET 5 HB3 -0.35 0.06 0.03 -0.04 2.03 1.73 1plwA40 MET 5 HG2 -2.89 -0.08 0.07 -0.04 2.63 -0.32 1plwA40 MET 5 HG3 -0.53 -0.03 0.08 -0.04 2.56 2.04 1plwA40 MET 5 HE3 0.08 0.01 -0.01 -0.04 2.10 2.14