============================================================================= 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. PHE 3 1.000 50.068 55.456 44.435 -99.200 -91.000 PHE 5 1.000 50.980 59.933 45.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o6oE1 PRO 8 HA 0.02 -0.09 0.20 -0.51 4.44 4.05 1o6oE1 PRO 8 HB2 0.02 0.01 -0.04 -0.04 2.28 2.23 1o6oE1 PRO 8 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 1o6oE1 PRO 8 HG2 0.03 -0.01 0.04 -0.04 2.03 2.05 1o6oE1 PRO 8 HG3 0.02 -0.01 0.02 -0.04 2.03 2.02 1o6oE1 PRO 8 HD2 0.02 -0.01 0.06 -0.04 3.68 3.71 1o6oE1 PRO 8 HD3 0.02 -0.01 0.04 -0.04 3.65 3.65 1o6oE1 ALA 9 H 0.03 0.12 0.07 -0.55 8.40 8.07 1o6oE1 ALA 9 HA 0.09 0.26 1.14 -0.75 4.34 5.09 1o6oE1 ALA 9 HB3 0.07 0.02 0.00 -0.04 1.41 1.46 1o6oE1 PHE 10 H 0.25 0.16 0.11 -0.55 8.34 8.31 1o6oE1 PHE 10 HA -0.02 0.07 0.57 -0.75 4.62 4.49 1o6oE1 PHE 10 HB2 -0.00 -0.00 0.07 -0.04 3.15 3.17 1o6oE1 PHE 10 HB3 0.09 -0.02 0.13 -0.04 3.06 3.22 1o6oE1 PHE 10 HD2 -0.24 -0.05 -0.43 -0.04 7.28 6.51 1o6oE1 PHE 10 HE2 -0.74 -0.04 -0.08 -0.04 7.38 6.49 1o6oE1 PHE 10 HZ -0.34 -0.03 -0.01 -0.04 7.32 6.90 1o6oE1 SER 11 H -0.31 0.16 0.20 -0.55 8.46 7.96 1o6oE1 SER 11 HA 0.22 0.10 0.73 -0.75 4.49 4.78 1o6oE1 SER 11 HB2 -0.12 -0.00 0.05 -0.04 3.95 3.85 1o6oE1 SER 11 HB3 0.02 0.07 -0.00 -0.04 3.93 3.98 1o6oE1 PHE 12 H 0.41 0.14 0.16 -0.55 8.34 8.49 1o6oE1 PHE 12 HA 0.22 0.14 0.87 -0.75 4.62 5.09 1o6oE1 PHE 12 HB2 0.09 -0.02 0.11 -0.04 3.15 3.29 1o6oE1 PHE 12 HB3 0.09 0.01 -0.02 -0.04 3.06 3.10 1o6oE1 PHE 12 HD2 0.15 0.01 -0.06 -0.04 7.28 7.33 1o6oE1 PHE 12 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.24 1o6oE1 PHE 12 HZ -0.34 -0.02 -0.04 -0.04 7.32 6.87 1o6oE1 GLY 13 H 0.09 0.07 0.05 -0.55 8.43 8.10 1o6oE1 GLY 13 HA2 0.07 -0.12 0.18 -0.51 4.01 3.63 1o6oE1 GLY 13 HA3 0.08 0.08 0.57 -0.51 4.01 4.23