============================================================================= 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 -1.059 2.148 0.933 -99.200 -91.000 PHE 4 1.000 3.744 2.701 -0.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA14 TYR 1 HA 0.17 -0.10 0.19 -0.75 4.56 4.07 1plwA14 TYR 1 HB2 0.03 0.02 0.05 -0.04 3.06 3.12 1plwA14 TYR 1 HB3 -0.02 0.05 -0.05 -0.04 2.98 2.92 1plwA14 TYR 1 HD2 -0.01 0.11 -0.14 -0.04 7.15 7.07 1plwA14 TYR 1 HE2 -0.06 0.10 -0.06 -0.04 6.85 6.78 1plwA14 GLY 2 H -1.80 -0.18 0.13 -0.55 8.43 6.04 1plwA14 GLY 2 HA2 -0.22 0.25 0.80 -0.51 4.01 4.33 1plwA14 GLY 2 HA3 -0.46 0.03 0.24 -0.51 4.01 3.31 1plwA14 GLY 3 H -2.51 -0.15 0.16 -0.55 8.43 5.39 1plwA14 GLY 3 HA2 -0.30 -0.03 0.32 -0.51 4.01 3.49 1plwA14 GLY 3 HA3 -0.28 0.32 0.98 -0.51 4.01 4.52 1plwA14 PHE 4 H -0.95 -0.04 0.20 -0.55 8.34 7.00 1plwA14 PHE 4 HA -0.06 0.29 0.88 -0.75 4.62 4.97 1plwA14 PHE 4 HB2 -0.05 0.04 -0.03 -0.04 3.15 3.07 1plwA14 PHE 4 HB3 -0.07 0.08 0.07 -0.04 3.06 3.11 1plwA14 PHE 4 HD2 -0.12 0.08 -0.02 -0.04 7.28 7.18 1plwA14 PHE 4 HE2 -0.18 0.10 -0.01 -0.04 7.38 7.25 1plwA14 PHE 4 HZ -0.19 0.14 -0.05 -0.04 7.32 7.18 1plwA14 MET 5 H 0.15 -0.09 0.06 -0.55 8.47 8.05 1plwA14 MET 5 HA 0.12 0.18 0.34 -0.75 4.52 4.40 1plwA14 MET 5 HB2 0.18 0.01 0.08 -0.04 2.15 2.37 1plwA14 MET 5 HB3 0.11 0.07 0.07 -0.04 2.03 2.24 1plwA14 MET 5 HG2 0.34 -0.17 0.08 -0.04 2.63 2.84 1plwA14 MET 5 HG3 0.27 0.04 0.05 -0.04 2.56 2.87 1plwA14 MET 5 HE3 0.15 0.00 -0.03 -0.04 2.10 2.18