============================================================================= 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 -0.277 4.909 2.007 -99.200 -91.000 PHE 4 1.000 3.813 1.341 -0.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA20 TYR 1 HA 0.34 -0.14 0.19 -0.75 4.56 4.19 1plwA20 TYR 1 HB2 0.27 -0.00 0.07 -0.04 3.06 3.35 1plwA20 TYR 1 HB3 0.10 0.05 0.02 -0.04 2.98 3.10 1plwA20 TYR 1 HD2 0.21 0.03 -0.14 -0.04 7.15 7.21 1plwA20 TYR 1 HE2 0.00 0.04 -0.03 -0.04 6.85 6.82 1plwA20 GLY 2 H -1.01 -0.09 0.14 -0.55 8.43 6.92 1plwA20 GLY 2 HA2 -0.47 0.02 0.30 -0.51 4.01 3.36 1plwA20 GLY 2 HA3 -0.13 0.26 0.74 -0.51 4.01 4.37 1plwA20 GLY 3 H -0.21 -0.15 0.11 -0.55 8.43 7.63 1plwA20 GLY 3 HA2 -0.28 -0.02 0.29 -0.51 4.01 3.50 1plwA20 GLY 3 HA3 -0.14 0.27 0.85 -0.51 4.01 4.49 1plwA20 PHE 4 H -0.54 -0.13 0.19 -0.55 8.34 7.31 1plwA20 PHE 4 HA -0.04 0.28 0.91 -0.75 4.62 5.01 1plwA20 PHE 4 HB2 -0.02 0.05 0.01 -0.04 3.15 3.15 1plwA20 PHE 4 HB3 -0.04 0.05 -0.02 -0.04 3.06 3.00 1plwA20 PHE 4 HD2 -0.05 -0.06 -0.04 -0.04 7.28 7.09 1plwA20 PHE 4 HE2 0.15 -0.01 0.06 -0.04 7.38 7.54 1plwA20 PHE 4 HZ 0.16 0.04 0.04 -0.04 7.32 7.52 1plwA20 MET 5 H -1.23 -0.17 0.08 -0.55 8.47 6.60 1plwA20 MET 5 HA -0.08 0.17 0.28 -0.75 4.52 4.13 1plwA20 MET 5 HB2 -0.44 -0.03 0.09 -0.04 2.15 1.73 1plwA20 MET 5 HB3 -0.17 0.07 0.07 -0.04 2.03 1.96 1plwA20 MET 5 HG2 -0.11 0.03 -0.00 -0.04 2.63 2.50 1plwA20 MET 5 HG3 -0.93 -0.04 0.06 -0.04 2.56 1.60 1plwA20 MET 5 HE3 0.03 0.01 0.01 -0.04 2.10 2.12