============================================================================= 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 -2.233 2.921 0.051 -99.200 -91.000 PHE 4 1.000 3.782 1.330 -0.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA33 TYR 1 HA 0.23 -0.11 0.20 -0.75 4.56 4.13 1plwA33 TYR 1 HB2 0.01 -0.01 0.06 -0.04 3.06 3.08 1plwA33 TYR 1 HB3 0.02 0.05 0.00 -0.04 2.98 3.01 1plwA33 TYR 1 HD2 -0.11 0.04 -0.16 -0.04 7.15 6.88 1plwA33 TYR 1 HE2 -0.13 0.06 -0.11 -0.04 6.85 6.62 1plwA33 GLY 2 H -0.91 -0.19 0.15 -0.55 8.43 6.92 1plwA33 GLY 2 HA2 -0.18 0.24 0.78 -0.51 4.01 4.34 1plwA33 GLY 2 HA3 -0.13 0.03 0.25 -0.51 4.01 3.64 1plwA33 GLY 3 H -0.86 -0.22 0.21 -0.55 8.43 7.01 1plwA33 GLY 3 HA2 -0.28 0.01 0.29 -0.51 4.01 3.52 1plwA33 GLY 3 HA3 -0.16 0.30 0.96 -0.51 4.01 4.60 1plwA33 PHE 4 H -0.67 -0.19 0.21 -0.55 8.34 7.14 1plwA33 PHE 4 HA -0.05 0.28 0.91 -0.75 4.62 5.01 1plwA33 PHE 4 HB2 -0.03 0.05 0.01 -0.04 3.15 3.14 1plwA33 PHE 4 HB3 -0.08 0.04 -0.01 -0.04 3.06 2.97 1plwA33 PHE 4 HD2 -0.11 -0.01 -0.04 -0.04 7.28 7.08 1plwA33 PHE 4 HE2 -0.05 0.02 0.03 -0.04 7.38 7.35 1plwA33 PHE 4 HZ 0.03 0.07 0.03 -0.04 7.32 7.41 1plwA33 MET 5 H -1.09 -0.19 0.09 -0.55 8.47 6.74 1plwA33 MET 5 HA -0.03 0.17 0.28 -0.75 4.52 4.18 1plwA33 MET 5 HB2 -0.26 -0.01 0.09 -0.04 2.15 1.93 1plwA33 MET 5 HB3 -0.10 0.07 0.07 -0.04 2.03 2.03 1plwA33 MET 5 HG2 -0.10 0.04 0.01 -0.04 2.63 2.53 1plwA33 MET 5 HG3 -1.21 -0.09 0.09 -0.04 2.56 1.31 1plwA33 MET 5 HE3 0.13 0.01 0.00 -0.04 2.10 2.20