============================================================================= 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 -0.510 3.820 2.793 -99.200 -91.000 PHE 4 1.000 3.466 1.587 -0.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA48 TYR 1 HA 0.04 -0.01 0.17 -0.75 4.56 4.01 1plwA48 TYR 1 HB2 -0.01 0.07 0.07 -0.04 3.06 3.14 1plwA48 TYR 1 HB3 -0.03 -0.10 -0.01 -0.04 2.98 2.79 1plwA48 TYR 1 HD2 -0.07 -0.05 0.05 -0.04 7.15 7.04 1plwA48 TYR 1 HE2 0.08 0.02 0.03 -0.04 6.85 6.95 1plwA48 GLY 2 H -0.73 0.10 0.09 -0.55 8.43 7.34 1plwA48 GLY 2 HA2 0.02 0.11 0.34 -0.51 4.01 3.98 1plwA48 GLY 2 HA3 0.22 -0.04 0.31 -0.51 4.01 3.99 1plwA48 GLY 3 H 0.21 -0.03 -0.51 -0.55 8.43 7.56 1plwA48 GLY 3 HA2 0.01 -0.00 0.21 -0.51 4.01 3.71 1plwA48 GLY 3 HA3 0.07 0.15 0.33 -0.51 4.01 4.05 1plwA48 PHE 4 H -0.34 -0.11 -0.13 -0.55 8.34 7.21 1plwA48 PHE 4 HA 0.03 0.28 0.86 -0.75 4.62 5.04 1plwA48 PHE 4 HB2 0.03 0.01 -0.04 -0.04 3.15 3.11 1plwA48 PHE 4 HB3 0.02 0.10 -0.11 -0.04 3.06 3.03 1plwA48 PHE 4 HD2 0.03 0.01 -0.20 -0.04 7.28 7.08 1plwA48 PHE 4 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.32 1plwA48 PHE 4 HZ 0.26 0.03 0.01 -0.04 7.32 7.58 1plwA48 MET 5 H -1.04 -0.07 0.00 -0.55 8.47 6.81 1plwA48 MET 5 HA -0.03 0.16 0.25 -0.75 4.52 4.14 1plwA48 MET 5 HB2 -0.44 -0.04 0.07 -0.04 2.15 1.70 1plwA48 MET 5 HB3 -0.16 0.06 0.05 -0.04 2.03 1.94 1plwA48 MET 5 HG2 -0.17 -0.03 -0.03 -0.04 2.63 2.37 1plwA48 MET 5 HG3 -0.29 -0.00 0.02 -0.04 2.56 2.25 1plwA48 MET 5 HE3 0.14 0.01 -0.03 -0.04 2.10 2.17