============================================================================= 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 -1.417 3.920 1.300 -99.200 -91.000 PHE 4 1.000 3.585 1.352 -0.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA30 TYR 1 HA 0.21 -0.11 0.17 -0.75 4.56 4.08 1plwA30 TYR 1 HB2 0.17 0.02 0.06 -0.04 3.06 3.27 1plwA30 TYR 1 HB3 0.08 0.05 -0.00 -0.04 2.98 3.07 1plwA30 TYR 1 HD2 0.19 0.08 -0.08 -0.04 7.15 7.31 1plwA30 TYR 1 HE2 -0.01 0.08 0.02 -0.04 6.85 6.90 1plwA30 GLY 2 H -0.99 -0.15 0.11 -0.55 8.43 6.85 1plwA30 GLY 2 HA2 -0.17 0.05 0.27 -0.51 4.01 3.65 1plwA30 GLY 2 HA3 -0.10 0.20 0.55 -0.51 4.01 4.15 1plwA30 GLY 3 H -1.26 -0.01 0.16 -0.55 8.43 6.77 1plwA30 GLY 3 HA2 -0.25 -0.02 0.35 -0.51 4.01 3.58 1plwA30 GLY 3 HA3 -0.12 0.15 0.44 -0.51 4.01 3.97 1plwA30 PHE 4 H -0.30 -0.10 0.04 -0.55 8.34 7.43 1plwA30 PHE 4 HA -0.08 0.31 0.87 -0.75 4.62 4.97 1plwA30 PHE 4 HB2 -0.05 0.05 -0.03 -0.04 3.15 3.07 1plwA30 PHE 4 HB3 -0.10 0.09 -0.15 -0.04 3.06 2.86 1plwA30 PHE 4 HD2 -0.17 -0.07 -0.11 -0.04 7.28 6.89 1plwA30 PHE 4 HE2 0.06 -0.00 0.03 -0.04 7.38 7.43 1plwA30 PHE 4 HZ 0.10 0.05 0.02 -0.04 7.32 7.45 1plwA30 MET 5 H -1.23 -0.07 0.05 -0.55 8.47 6.67 1plwA30 MET 5 HA -0.22 0.17 0.26 -0.75 4.52 3.98 1plwA30 MET 5 HB2 -0.42 -0.03 0.09 -0.04 2.15 1.75 1plwA30 MET 5 HB3 -0.23 0.06 0.07 -0.04 2.03 1.89 1plwA30 MET 5 HG2 -1.95 -0.10 0.06 -0.04 2.63 0.60 1plwA30 MET 5 HG3 -0.35 0.04 0.03 -0.04 2.56 2.24 1plwA30 MET 5 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05