============================================================================= 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 -1.813 2.097 1.169 -99.200 -91.000 PHE 4 1.000 3.712 2.712 -0.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA5 TYR 1 HA 0.32 -0.11 0.19 -0.75 4.56 4.21 1plwA5 TYR 1 HB2 0.05 0.03 0.05 -0.04 3.06 3.15 1plwA5 TYR 1 HB3 0.01 0.05 -0.06 -0.04 2.98 2.94 1plwA5 TYR 1 HD2 -0.01 0.09 -0.06 -0.04 7.15 7.13 1plwA5 TYR 1 HE2 -0.05 0.08 -0.04 -0.04 6.85 6.80 1plwA5 GLY 2 H -1.66 -0.16 0.15 -0.55 8.43 6.21 1plwA5 GLY 2 HA2 -0.19 0.12 0.43 -0.51 4.01 3.86 1plwA5 GLY 2 HA3 -0.46 0.09 0.30 -0.51 4.01 3.43 1plwA5 GLY 3 H -2.07 -0.16 0.19 -0.55 8.43 5.84 1plwA5 GLY 3 HA2 -0.57 0.03 0.31 -0.51 4.01 3.27 1plwA5 GLY 3 HA3 -0.40 0.31 0.99 -0.51 4.01 4.39 1plwA5 PHE 4 H -0.97 -0.09 0.20 -0.55 8.34 6.92 1plwA5 PHE 4 HA -0.08 0.28 0.87 -0.75 4.62 4.93 1plwA5 PHE 4 HB2 -0.08 0.02 -0.04 -0.04 3.15 3.01 1plwA5 PHE 4 HB3 -0.07 0.07 0.06 -0.04 3.06 3.07 1plwA5 PHE 4 HD2 -0.13 0.06 -0.04 -0.04 7.28 7.12 1plwA5 PHE 4 HE2 -0.13 0.09 -0.06 -0.04 7.38 7.24 1plwA5 PHE 4 HZ -0.10 0.22 -0.33 -0.04 7.32 7.07 1plwA5 MET 5 H -0.02 -0.10 0.06 -0.55 8.47 7.86 1plwA5 MET 5 HA 0.08 0.19 0.34 -0.75 4.52 4.37 1plwA5 MET 5 HB2 0.13 0.01 0.08 -0.04 2.15 2.32 1plwA5 MET 5 HB3 0.09 0.07 0.07 -0.04 2.03 2.22 1plwA5 MET 5 HG2 0.19 -0.16 0.09 -0.04 2.63 2.71 1plwA5 MET 5 HG3 0.19 0.06 0.04 -0.04 2.56 2.81 1plwA5 MET 5 HE3 0.15 -0.00 -0.04 -0.04 2.10 2.17