============================================================================= 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 -2.102 2.392 0.642 -99.200 -91.000 PHE 4 1.000 3.631 1.551 -0.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA26 TYR 1 HA 0.31 -0.10 0.19 -0.75 4.56 4.21 1plwA26 TYR 1 HB2 0.03 0.03 0.07 -0.04 3.06 3.15 1plwA26 TYR 1 HB3 0.03 0.04 -0.01 -0.04 2.98 3.00 1plwA26 TYR 1 HD2 -0.11 0.08 -0.02 -0.04 7.15 7.07 1plwA26 TYR 1 HE2 -0.19 0.11 0.03 -0.04 6.85 6.76 1plwA26 GLY 2 H -1.14 -0.12 0.13 -0.55 8.43 6.76 1plwA26 GLY 2 HA2 -0.14 0.13 0.37 -0.51 4.01 3.86 1plwA26 GLY 2 HA3 -0.01 0.10 0.34 -0.51 4.01 3.93 1plwA26 GLY 3 H -2.06 0.00 0.15 -0.55 8.43 5.97 1plwA26 GLY 3 HA2 -0.40 0.05 0.33 -0.51 4.01 3.48 1plwA26 GLY 3 HA3 -0.19 0.10 0.40 -0.51 4.01 3.80 1plwA26 PHE 4 H -0.90 -0.14 -0.05 -0.55 8.34 6.69 1plwA26 PHE 4 HA -0.08 0.27 0.89 -0.75 4.62 4.94 1plwA26 PHE 4 HB2 -0.06 0.02 -0.04 -0.04 3.15 3.03 1plwA26 PHE 4 HB3 -0.11 0.09 -0.12 -0.04 3.06 2.88 1plwA26 PHE 4 HD2 -0.12 0.04 -0.22 -0.04 7.28 6.94 1plwA26 PHE 4 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.33 1plwA26 PHE 4 HZ 0.05 0.06 0.01 -0.04 7.32 7.39 1plwA26 MET 5 H -1.23 -0.10 0.03 -0.55 8.47 6.63 1plwA26 MET 5 HA 0.02 0.31 0.72 -0.75 4.52 4.81 1plwA26 MET 5 HB2 0.07 0.06 0.05 -0.04 2.15 2.29 1plwA26 MET 5 HB3 0.30 0.01 -0.04 -0.04 2.03 2.26 1plwA26 MET 5 HG2 -0.03 0.03 0.03 -0.04 2.63 2.62 1plwA26 MET 5 HG3 -0.40 -0.08 0.08 -0.04 2.56 2.12 1plwA26 MET 5 HE3 0.06 0.01 0.01 -0.04 2.10 2.14