============================================================================= 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 -0.678 2.058 0.554 -99.200 -91.000 PHE 4 1.000 3.776 1.409 -0.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA38 TYR 1 HA 0.30 -0.10 0.20 -0.75 4.56 4.20 1plwA38 TYR 1 HB2 0.05 0.02 0.05 -0.04 3.06 3.14 1plwA38 TYR 1 HB3 0.02 0.06 -0.05 -0.04 2.98 2.97 1plwA38 TYR 1 HD2 -0.08 0.12 -0.14 -0.04 7.15 7.01 1plwA38 TYR 1 HE2 -0.53 0.09 -0.05 -0.04 6.85 6.32 1plwA38 GLY 2 H -0.96 -0.20 0.15 -0.55 8.43 6.87 1plwA38 GLY 2 HA2 0.02 0.24 0.78 -0.51 4.01 4.54 1plwA38 GLY 2 HA3 -0.05 0.03 0.25 -0.51 4.01 3.73 1plwA38 GLY 3 H -0.95 -0.20 0.19 -0.55 8.43 6.91 1plwA38 GLY 3 HA2 -0.03 0.01 0.28 -0.51 4.01 3.76 1plwA38 GLY 3 HA3 -0.03 0.28 0.91 -0.51 4.01 4.66 1plwA38 PHE 4 H -1.06 -0.15 0.21 -0.55 8.34 6.79 1plwA38 PHE 4 HA -0.06 0.28 0.91 -0.75 4.62 4.99 1plwA38 PHE 4 HB2 -0.06 0.05 0.02 -0.04 3.15 3.12 1plwA38 PHE 4 HB3 -0.13 0.03 0.01 -0.04 3.06 2.93 1plwA38 PHE 4 HD2 -0.21 -0.01 -0.04 -0.04 7.28 6.97 1plwA38 PHE 4 HE2 -0.14 0.02 0.05 -0.04 7.38 7.27 1plwA38 PHE 4 HZ 0.11 0.07 0.04 -0.04 7.32 7.50 1plwA38 MET 5 H -1.04 -0.17 0.08 -0.55 8.47 6.80 1plwA38 MET 5 HA 0.05 0.16 0.28 -0.75 4.52 4.26 1plwA38 MET 5 HB2 -0.10 -0.03 0.09 -0.04 2.15 2.08 1plwA38 MET 5 HB3 -0.03 0.07 0.07 -0.04 2.03 2.10 1plwA38 MET 5 HG2 0.16 0.01 -0.00 -0.04 2.63 2.75 1plwA38 MET 5 HG3 -0.37 -0.03 0.06 -0.04 2.56 2.17 1plwA38 MET 5 HE3 0.12 0.01 0.00 -0.04 2.10 2.19