============================================================================= 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 -0.249 4.505 2.459 -99.200 -91.000 PHE 4 1.000 3.564 1.600 -0.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA74 TYR 1 HA 0.03 -0.02 0.17 -0.75 4.56 3.98 1plwA74 TYR 1 HB2 -0.01 0.05 0.06 -0.04 3.06 3.12 1plwA74 TYR 1 HB3 -0.04 -0.05 -0.03 -0.04 2.98 2.82 1plwA74 TYR 1 HD2 -0.07 -0.05 0.05 -0.04 7.15 7.03 1plwA74 TYR 1 HE2 -0.01 0.02 0.04 -0.04 6.85 6.85 1plwA74 GLY 2 H -0.99 0.08 0.09 -0.55 8.43 7.06 1plwA74 GLY 2 HA2 -0.04 0.11 0.35 -0.51 4.01 3.92 1plwA74 GLY 2 HA3 0.03 -0.04 0.30 -0.51 4.01 3.78 1plwA74 GLY 3 H 0.14 -0.05 -0.34 -0.55 8.43 7.63 1plwA74 GLY 3 HA2 -0.04 -0.06 0.23 -0.51 4.01 3.63 1plwA74 GLY 3 HA3 0.03 0.17 0.33 -0.51 4.01 4.03 1plwA74 PHE 4 H -0.60 -0.13 -0.05 -0.55 8.34 7.01 1plwA74 PHE 4 HA 0.02 0.28 0.82 -0.75 4.62 4.99 1plwA74 PHE 4 HB2 0.02 0.02 -0.04 -0.04 3.15 3.10 1plwA74 PHE 4 HB3 -0.00 0.06 -0.08 -0.04 3.06 3.00 1plwA74 PHE 4 HD2 -0.00 0.03 -0.18 -0.04 7.28 7.09 1plwA74 PHE 4 HE2 -0.05 -0.01 0.01 -0.04 7.38 7.28 1plwA74 PHE 4 HZ 0.24 0.02 0.01 -0.04 7.32 7.55 1plwA74 MET 5 H -0.79 -0.16 0.00 -0.55 8.47 6.97 1plwA74 MET 5 HA 0.04 0.15 0.25 -0.75 4.52 4.21 1plwA74 MET 5 HB2 -0.25 -0.00 0.06 -0.04 2.15 1.91 1plwA74 MET 5 HB3 -0.08 0.06 0.05 -0.04 2.03 2.02 1plwA74 MET 5 HG2 -0.96 -0.11 0.05 -0.04 2.63 1.57 1plwA74 MET 5 HG3 -0.12 0.04 0.02 -0.04 2.56 2.45 1plwA74 MET 5 HE3 0.06 0.01 0.00 -0.04 2.10 2.14