============================================================================= 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 -4.179 -0.739 -1.276 -99.200 -91.000 PHE 4 1.000 4.335 2.977 -1.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA4 TYR 1 HA -0.02 -0.03 0.16 -0.75 4.56 3.93 1plwA4 TYR 1 HB2 -0.03 0.06 0.04 -0.04 3.06 3.09 1plwA4 TYR 1 HB3 -0.05 -0.03 -0.08 -0.04 2.98 2.78 1plwA4 TYR 1 HD2 -0.03 -0.07 -0.01 -0.04 7.15 7.01 1plwA4 TYR 1 HE2 0.01 0.02 0.00 -0.04 6.85 6.83 1plwA4 GLY 2 H -1.05 0.11 0.09 -0.55 8.43 7.03 1plwA4 GLY 2 HA2 -0.12 0.13 0.40 -0.51 4.01 3.91 1plwA4 GLY 2 HA3 -0.21 -0.08 0.36 -0.51 4.01 3.58 1plwA4 GLY 3 H 0.08 0.05 -0.27 -0.55 8.43 7.74 1plwA4 GLY 3 HA2 -0.13 0.07 0.26 -0.51 4.01 3.69 1plwA4 GLY 3 HA3 -0.60 0.28 0.79 -0.51 4.01 3.97 1plwA4 PHE 4 H -0.45 0.10 -0.49 -0.55 8.34 6.95 1plwA4 PHE 4 HA 0.04 0.24 0.78 -0.75 4.62 4.93 1plwA4 PHE 4 HB2 0.01 0.00 -0.10 -0.04 3.15 3.02 1plwA4 PHE 4 HB3 0.02 0.04 0.05 -0.04 3.06 3.12 1plwA4 PHE 4 HD2 -0.01 -0.06 -0.06 -0.04 7.28 7.11 1plwA4 PHE 4 HE2 -0.01 -0.01 0.02 -0.04 7.38 7.34 1plwA4 PHE 4 HZ -0.01 -0.01 0.04 -0.04 7.32 7.30 1plwA4 MET 5 H 0.17 -0.09 -0.11 -0.55 8.47 7.89 1plwA4 MET 5 HA 0.15 0.20 0.32 -0.75 4.52 4.43 1plwA4 MET 5 HB2 0.06 -0.06 0.07 -0.04 2.15 2.18 1plwA4 MET 5 HB3 0.12 0.08 0.06 -0.04 2.03 2.24 1plwA4 MET 5 HG2 0.14 -0.13 0.02 -0.04 2.63 2.63 1plwA4 MET 5 HG3 -0.07 0.03 0.04 -0.04 2.56 2.52 1plwA4 MET 5 HE3 0.10 0.00 -0.10 -0.04 2.10 2.06