============================================================================= 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 0.713 5.217 0.649 -99.200 -91.000 PHE 4 1.000 4.859 0.728 -1.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA80 TYR 1 HA 0.03 -0.05 0.17 -0.75 4.56 3.95 1plwA80 TYR 1 HB2 0.04 0.04 0.06 -0.04 3.06 3.15 1plwA80 TYR 1 HB3 0.05 0.03 -0.02 -0.04 2.98 2.99 1plwA80 TYR 1 HD2 0.09 0.10 0.00 -0.04 7.15 7.30 1plwA80 TYR 1 HE2 0.20 0.07 0.05 -0.04 6.85 7.13 1plwA80 GLY 2 H -1.20 -0.06 0.11 -0.55 8.43 6.74 1plwA80 GLY 2 HA2 -0.32 -0.06 0.27 -0.51 4.01 3.38 1plwA80 GLY 2 HA3 -0.20 0.25 0.61 -0.51 4.01 4.17 1plwA80 GLY 3 H -1.11 0.01 0.18 -0.55 8.43 6.96 1plwA80 GLY 3 HA2 -0.14 0.21 0.57 -0.51 4.01 4.15 1plwA80 GLY 3 HA3 -0.14 0.04 0.35 -0.51 4.01 3.75 1plwA80 PHE 4 H 0.22 -0.05 0.08 -0.55 8.34 8.04 1plwA80 PHE 4 HA -0.03 0.24 0.73 -0.75 4.62 4.81 1plwA80 PHE 4 HB2 0.01 0.06 0.06 -0.04 3.15 3.25 1plwA80 PHE 4 HB3 0.04 -0.04 0.06 -0.04 3.06 3.08 1plwA80 PHE 4 HD2 0.06 -0.08 0.00 -0.04 7.28 7.23 1plwA80 PHE 4 HE2 0.13 0.02 -0.04 -0.04 7.38 7.45 1plwA80 PHE 4 HZ 0.06 0.03 -0.04 -0.04 7.32 7.33 1plwA80 MET 5 H -0.48 -0.15 -0.15 -0.55 8.47 7.14 1plwA80 MET 5 HA -0.83 0.14 0.21 -0.75 4.52 3.29 1plwA80 MET 5 HB2 -0.32 -0.11 0.01 -0.04 2.15 1.68 1plwA80 MET 5 HB3 -0.28 0.10 0.02 -0.04 2.03 1.83 1plwA80 MET 5 HG2 -1.47 -0.00 -0.06 -0.04 2.63 1.06 1plwA80 MET 5 HG3 -0.07 -0.03 -0.02 -0.04 2.56 2.39 1plwA80 MET 5 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.06