============================================================================= 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 -0.078 4.393 2.969 -99.200 -91.000 PHE 4 1.000 3.551 1.563 -0.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA62 TYR 1 HA 0.03 0.00 0.16 -0.75 4.56 3.99 1plwA62 TYR 1 HB2 -0.02 0.07 0.07 -0.04 3.06 3.13 1plwA62 TYR 1 HB3 -0.07 -0.13 -0.01 -0.04 2.98 2.73 1plwA62 TYR 1 HD2 -0.08 -0.05 0.05 -0.04 7.15 7.03 1plwA62 TYR 1 HE2 0.22 0.03 0.03 -0.04 6.85 7.09 1plwA62 GLY 2 H -0.77 0.10 0.09 -0.55 8.43 7.30 1plwA62 GLY 2 HA2 -0.01 0.11 0.33 -0.51 4.01 3.93 1plwA62 GLY 2 HA3 0.16 -0.03 0.30 -0.51 4.01 3.93 1plwA62 GLY 3 H 0.10 -0.04 -0.54 -0.55 8.43 7.40 1plwA62 GLY 3 HA2 -0.06 -0.04 0.21 -0.51 4.01 3.61 1plwA62 GLY 3 HA3 0.02 0.17 0.34 -0.51 4.01 4.04 1plwA62 PHE 4 H -0.56 -0.09 -0.09 -0.55 8.34 7.04 1plwA62 PHE 4 HA 0.03 0.30 0.85 -0.75 4.62 5.03 1plwA62 PHE 4 HB2 0.03 0.03 -0.04 -0.04 3.15 3.12 1plwA62 PHE 4 HB3 0.02 0.09 -0.10 -0.04 3.06 3.03 1plwA62 PHE 4 HD2 0.03 0.04 -0.19 -0.04 7.28 7.12 1plwA62 PHE 4 HE2 0.09 0.00 0.01 -0.04 7.38 7.44 1plwA62 PHE 4 HZ 0.27 0.03 0.01 -0.04 7.32 7.59 1plwA62 MET 5 H -0.97 -0.06 0.00 -0.55 8.47 6.89 1plwA62 MET 5 HA 0.06 0.16 0.25 -0.75 4.52 4.23 1plwA62 MET 5 HB2 -0.36 -0.03 0.07 -0.04 2.15 1.79 1plwA62 MET 5 HB3 -0.09 0.06 0.05 -0.04 2.03 2.01 1plwA62 MET 5 HG2 0.25 0.01 -0.03 -0.04 2.63 2.81 1plwA62 MET 5 HG3 -0.33 -0.03 0.03 -0.04 2.56 2.19 1plwA62 MET 5 HE3 0.10 0.01 -0.01 -0.04 2.10 2.16