============================================================================= 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 -2.893 3.459 1.322 -99.200 -91.000 PHE 4 1.000 3.633 2.871 -1.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA6 TYR 1 HA 0.16 -0.15 0.21 -0.75 4.56 4.03 1plwA6 TYR 1 HB2 0.04 0.02 0.07 -0.04 3.06 3.15 1plwA6 TYR 1 HB3 0.04 0.06 -0.02 -0.04 2.98 3.01 1plwA6 TYR 1 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.11 1plwA6 TYR 1 HE2 -0.06 0.04 -0.01 -0.04 6.85 6.78 1plwA6 GLY 2 H -1.75 -0.06 0.15 -0.55 8.43 6.22 1plwA6 GLY 2 HA2 -0.58 0.06 0.30 -0.51 4.01 3.28 1plwA6 GLY 2 HA3 -0.67 0.20 0.57 -0.51 4.01 3.60 1plwA6 GLY 3 H -1.34 -0.13 0.16 -0.55 8.43 6.57 1plwA6 GLY 3 HA2 -0.45 -0.02 0.31 -0.51 4.01 3.34 1plwA6 GLY 3 HA3 -0.48 0.28 0.86 -0.51 4.01 4.16 1plwA6 PHE 4 H -0.63 -0.14 0.13 -0.55 8.34 7.15 1plwA6 PHE 4 HA -0.04 0.29 0.88 -0.75 4.62 4.99 1plwA6 PHE 4 HB2 -0.02 0.02 -0.07 -0.04 3.15 3.03 1plwA6 PHE 4 HB3 -0.03 0.07 0.01 -0.04 3.06 3.07 1plwA6 PHE 4 HD2 -0.04 0.02 -0.11 -0.04 7.28 7.11 1plwA6 PHE 4 HE2 -0.05 0.10 -0.20 -0.04 7.38 7.19 1plwA6 PHE 4 HZ -0.07 0.36 -0.17 -0.04 7.32 7.40 1plwA6 MET 5 H 0.11 -0.14 0.06 -0.55 8.47 7.95 1plwA6 MET 5 HA 0.09 0.18 0.30 -0.75 4.52 4.33 1plwA6 MET 5 HB2 0.08 0.00 0.08 -0.04 2.15 2.27 1plwA6 MET 5 HB3 0.07 0.07 0.07 -0.04 2.03 2.20 1plwA6 MET 5 HG2 0.23 -0.09 0.04 -0.04 2.63 2.77 1plwA6 MET 5 HG3 0.17 -0.01 0.07 -0.04 2.56 2.75 1plwA6 MET 5 HE3 0.09 0.01 -0.03 -0.04 2.10 2.13