============================================================================= 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 -1.460 4.100 1.555 -99.200 -91.000 PHE 4 1.000 3.731 1.171 -0.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA18 TYR 1 HA 0.17 -0.10 0.17 -0.75 4.56 4.05 1plwA18 TYR 1 HB2 0.22 0.00 0.07 -0.04 3.06 3.30 1plwA18 TYR 1 HB3 0.09 0.05 0.02 -0.04 2.98 3.09 1plwA18 TYR 1 HD2 0.17 0.04 -0.04 -0.04 7.15 7.29 1plwA18 TYR 1 HE2 0.02 0.05 0.01 -0.04 6.85 6.89 1plwA18 GLY 2 H -0.66 -0.15 0.11 -0.55 8.43 7.18 1plwA18 GLY 2 HA2 -0.59 0.05 0.27 -0.51 4.01 3.22 1plwA18 GLY 2 HA3 -0.22 0.19 0.56 -0.51 4.01 4.03 1plwA18 GLY 3 H -0.92 -0.02 0.16 -0.55 8.43 7.10 1plwA18 GLY 3 HA2 -0.09 -0.02 0.35 -0.51 4.01 3.74 1plwA18 GLY 3 HA3 -0.09 0.14 0.46 -0.51 4.01 4.01 1plwA18 PHE 4 H -0.07 -0.16 0.05 -0.55 8.34 7.61 1plwA18 PHE 4 HA -0.04 0.29 0.87 -0.75 4.62 4.99 1plwA18 PHE 4 HB2 -0.02 0.04 -0.03 -0.04 3.15 3.10 1plwA18 PHE 4 HB3 -0.05 0.07 -0.14 -0.04 3.06 2.89 1plwA18 PHE 4 HD2 -0.06 -0.08 -0.10 -0.04 7.28 7.01 1plwA18 PHE 4 HE2 0.16 -0.01 0.03 -0.04 7.38 7.51 1plwA18 PHE 4 HZ 0.10 0.04 0.02 -0.04 7.32 7.43 1plwA18 MET 5 H -1.07 -0.18 0.05 -0.55 8.47 6.72 1plwA18 MET 5 HA -0.22 0.17 0.26 -0.75 4.52 3.97 1plwA18 MET 5 HB2 -0.31 0.01 0.07 -0.04 2.15 1.88 1plwA18 MET 5 HB3 -0.24 0.07 0.07 -0.04 2.03 1.88 1plwA18 MET 5 HG2 -2.00 -0.04 0.03 -0.04 2.63 0.58 1plwA18 MET 5 HG3 -0.90 -0.04 0.08 -0.04 2.56 1.65 1plwA18 MET 5 HE3 0.12 0.01 -0.02 -0.04 2.10 2.17