============================================================================= 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 -1.136 3.221 1.374 -99.200 -91.000 PHE 4 1.000 3.884 1.178 -0.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA22 TYR 1 HA 0.31 -0.10 0.18 -0.75 4.56 4.20 1plwA22 TYR 1 HB2 0.16 0.02 0.06 -0.04 3.06 3.26 1plwA22 TYR 1 HB3 0.09 0.05 -0.01 -0.04 2.98 3.07 1plwA22 TYR 1 HD2 0.17 0.09 -0.05 -0.04 7.15 7.32 1plwA22 TYR 1 HE2 -0.07 0.09 0.03 -0.04 6.85 6.86 1plwA22 GLY 2 H -0.98 -0.13 0.11 -0.55 8.43 6.88 1plwA22 GLY 2 HA2 -0.17 0.07 0.29 -0.51 4.01 3.69 1plwA22 GLY 2 HA3 -0.11 0.16 0.45 -0.51 4.01 4.00 1plwA22 GLY 3 H -1.58 0.00 0.15 -0.55 8.43 6.46 1plwA22 GLY 3 HA2 -0.27 0.01 0.35 -0.51 4.01 3.59 1plwA22 GLY 3 HA3 -0.14 0.13 0.42 -0.51 4.01 3.91 1plwA22 PHE 4 H -0.39 -0.10 0.02 -0.55 8.34 7.32 1plwA22 PHE 4 HA -0.08 0.29 0.86 -0.75 4.62 4.94 1plwA22 PHE 4 HB2 -0.05 0.03 -0.03 -0.04 3.15 3.06 1plwA22 PHE 4 HB3 -0.11 0.08 -0.13 -0.04 3.06 2.86 1plwA22 PHE 4 HD2 -0.17 -0.07 -0.12 -0.04 7.28 6.88 1plwA22 PHE 4 HE2 0.08 0.00 0.02 -0.04 7.38 7.44 1plwA22 PHE 4 HZ 0.10 0.05 0.01 -0.04 7.32 7.44 1plwA22 MET 5 H -1.23 -0.09 0.04 -0.55 8.47 6.65 1plwA22 MET 5 HA -0.18 0.17 0.27 -0.75 4.52 4.03 1plwA22 MET 5 HB2 -0.23 0.04 0.06 -0.04 2.15 1.98 1plwA22 MET 5 HB3 -0.25 0.06 0.06 -0.04 2.03 1.86 1plwA22 MET 5 HG2 -2.23 -0.02 0.07 -0.04 2.63 0.41 1plwA22 MET 5 HG3 -0.69 -0.08 0.10 -0.04 2.56 1.85 1plwA22 MET 5 HE3 -0.02 0.01 0.01 -0.04 2.10 2.07