============================================================================= 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 -1.336 3.920 1.227 -99.200 -91.000 PHE 4 1.000 3.505 1.411 -0.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA25 TYR 1 HA 0.26 -0.10 0.17 -0.75 4.56 4.13 1plwA25 TYR 1 HB2 0.19 0.02 0.06 -0.04 3.06 3.29 1plwA25 TYR 1 HB3 0.10 0.05 -0.00 -0.04 2.98 3.08 1plwA25 TYR 1 HD2 0.18 0.09 -0.10 -0.04 7.15 7.28 1plwA25 TYR 1 HE2 -0.04 0.07 0.02 -0.04 6.85 6.86 1plwA25 GLY 2 H -0.96 -0.14 0.09 -0.55 8.43 6.87 1plwA25 GLY 2 HA2 -0.12 0.05 0.27 -0.51 4.01 3.70 1plwA25 GLY 2 HA3 -0.07 0.20 0.54 -0.51 4.01 4.17 1plwA25 GLY 3 H -1.34 -0.00 0.15 -0.55 8.43 6.70 1plwA25 GLY 3 HA2 -0.30 -0.04 0.35 -0.51 4.01 3.51 1plwA25 GLY 3 HA3 -0.14 0.15 0.43 -0.51 4.01 3.94 1plwA25 PHE 4 H -0.52 -0.13 0.04 -0.55 8.34 7.17 1plwA25 PHE 4 HA -0.09 0.31 0.86 -0.75 4.62 4.95 1plwA25 PHE 4 HB2 -0.06 0.06 -0.04 -0.04 3.15 3.07 1plwA25 PHE 4 HB3 -0.11 0.08 -0.14 -0.04 3.06 2.84 1plwA25 PHE 4 HD2 -0.19 -0.04 -0.13 -0.04 7.28 6.88 1plwA25 PHE 4 HE2 0.06 0.00 0.03 -0.04 7.38 7.43 1plwA25 PHE 4 HZ 0.11 0.05 0.02 -0.04 7.32 7.46 1plwA25 MET 5 H -1.44 -0.11 0.05 -0.55 8.47 6.42 1plwA25 MET 5 HA -0.16 0.17 0.27 -0.75 4.52 4.04 1plwA25 MET 5 HB2 -0.61 -0.06 0.11 -0.04 2.15 1.54 1plwA25 MET 5 HB3 -0.21 0.06 0.07 -0.04 2.03 1.90 1plwA25 MET 5 HG2 -0.26 0.00 -0.02 -0.04 2.63 2.31 1plwA25 MET 5 HG3 -0.40 0.00 0.03 -0.04 2.56 2.16 1plwA25 MET 5 HE3 0.02 0.01 0.01 -0.04 2.10 2.10