============================================================================= 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 -1.976 3.012 1.509 -99.200 -91.000 PHE 4 1.000 4.078 1.070 -0.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA21 TYR 1 HA 0.39 -0.12 0.19 -0.75 4.56 4.26 1plwA21 TYR 1 HB2 0.11 0.02 0.06 -0.04 3.06 3.21 1plwA21 TYR 1 HB3 0.07 0.05 -0.01 -0.04 2.98 3.05 1plwA21 TYR 1 HD2 0.09 0.07 -0.01 -0.04 7.15 7.26 1plwA21 TYR 1 HE2 -0.02 0.07 0.03 -0.04 6.85 6.89 1plwA21 GLY 2 H -0.98 -0.16 0.14 -0.55 8.43 6.88 1plwA21 GLY 2 HA2 -0.30 0.06 0.27 -0.51 4.01 3.53 1plwA21 GLY 2 HA3 -0.12 0.18 0.52 -0.51 4.01 4.08 1plwA21 GLY 3 H -1.27 -0.05 0.17 -0.55 8.43 6.73 1plwA21 GLY 3 HA2 -0.21 0.02 0.33 -0.51 4.01 3.65 1plwA21 GLY 3 HA3 -0.14 0.11 0.40 -0.51 4.01 3.87 1plwA21 PHE 4 H -0.17 -0.16 -0.05 -0.55 8.34 7.41 1plwA21 PHE 4 HA -0.05 0.28 0.88 -0.75 4.62 4.97 1plwA21 PHE 4 HB2 -0.03 0.03 -0.03 -0.04 3.15 3.07 1plwA21 PHE 4 HB3 -0.07 0.08 -0.16 -0.04 3.06 2.86 1plwA21 PHE 4 HD2 -0.08 -0.05 -0.16 -0.04 7.28 6.95 1plwA21 PHE 4 HE2 0.06 0.01 -0.01 -0.04 7.38 7.40 1plwA21 PHE 4 HZ 0.06 0.04 -0.00 -0.04 7.32 7.37 1plwA21 MET 5 H -1.46 -0.14 0.03 -0.55 8.47 6.36 1plwA21 MET 5 HA -0.21 0.28 0.60 -0.75 4.52 4.43 1plwA21 MET 5 HB2 -0.27 0.05 0.06 -0.04 2.15 1.95 1plwA21 MET 5 HB3 -0.43 0.05 -0.00 -0.04 2.03 1.61 1plwA21 MET 5 HG2 -0.52 0.07 0.03 -0.04 2.63 2.17 1plwA21 MET 5 HG3 -2.51 -0.12 0.09 -0.04 2.56 -0.02 1plwA21 MET 5 HE3 -0.20 -0.03 0.05 -0.04 2.10 1.88