============================================================================= 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 0.045 2.451 2.585 -99.200 -91.000 PHE 4 1.000 3.633 2.758 -0.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA54 TYR 1 HA -0.06 -0.04 0.18 -0.75 4.56 3.89 1plwA54 TYR 1 HB2 -0.06 0.05 0.05 -0.04 3.06 3.06 1plwA54 TYR 1 HB3 -0.14 -0.03 -0.05 -0.04 2.98 2.72 1plwA54 TYR 1 HD2 -0.16 -0.04 0.03 -0.04 7.15 6.94 1plwA54 TYR 1 HE2 0.10 -0.01 0.05 -0.04 6.85 6.96 1plwA54 GLY 2 H -1.26 0.07 0.08 -0.55 8.43 6.78 1plwA54 GLY 2 HA2 -0.32 0.10 0.36 -0.51 4.01 3.64 1plwA54 GLY 2 HA3 -0.99 -0.04 0.31 -0.51 4.01 2.78 1plwA54 GLY 3 H -0.75 -0.09 -0.19 -0.55 8.43 6.85 1plwA54 GLY 3 HA2 -0.14 -0.05 0.21 -0.51 4.01 3.52 1plwA54 GLY 3 HA3 -0.19 0.28 0.69 -0.51 4.01 4.28 1plwA54 PHE 4 H -0.52 -0.10 0.10 -0.55 8.34 7.27 1plwA54 PHE 4 HA 0.03 0.29 0.84 -0.75 4.62 5.04 1plwA54 PHE 4 HB2 0.07 0.01 -0.07 -0.04 3.15 3.13 1plwA54 PHE 4 HB3 0.03 0.07 0.03 -0.04 3.06 3.15 1plwA54 PHE 4 HD2 0.11 0.07 -0.09 -0.04 7.28 7.33 1plwA54 PHE 4 HE2 -0.15 0.06 -0.02 -0.04 7.38 7.23 1plwA54 PHE 4 HZ -0.34 0.03 0.04 -0.04 7.32 7.01 1plwA54 MET 5 H 0.18 -0.12 0.03 -0.55 8.47 8.00 1plwA54 MET 5 HA 0.11 0.18 0.34 -0.75 4.52 4.40 1plwA54 MET 5 HB2 0.04 0.01 0.07 -0.04 2.15 2.22 1plwA54 MET 5 HB3 0.05 0.06 0.06 -0.04 2.03 2.16 1plwA54 MET 5 HG2 0.32 -0.15 0.05 -0.04 2.63 2.81 1plwA54 MET 5 HG3 0.07 0.04 0.03 -0.04 2.56 2.66 1plwA54 MET 5 HE3 0.23 -0.01 -0.08 -0.04 2.10 2.19