============================================================================= 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 2 1.000 50.212 96.751 169.174 -99.200 -91.000 PHE 4 1.000 51.044 101.152 170.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o6oF1 ALA 9 HA 0.09 -0.11 0.21 -0.75 4.34 3.78 1o6oF1 ALA 9 HB3 0.06 -0.00 -0.02 -0.04 1.41 1.40 1o6oF1 PHE 10 H 0.24 0.07 0.07 -0.55 8.34 8.17 1o6oF1 PHE 10 HA -0.03 0.08 0.59 -0.75 4.62 4.51 1o6oF1 PHE 10 HB2 -0.01 -0.02 0.08 -0.04 3.15 3.16 1o6oF1 PHE 10 HB3 0.07 -0.04 0.13 -0.04 3.06 3.18 1o6oF1 PHE 10 HD2 -0.27 -0.05 -0.42 -0.04 7.28 6.50 1o6oF1 PHE 10 HE2 -0.74 -0.04 -0.07 -0.04 7.38 6.49 1o6oF1 PHE 10 HZ -0.33 -0.04 -0.00 -0.04 7.32 6.90 1o6oF1 SER 11 H -0.32 0.16 0.20 -0.55 8.46 7.95 1o6oF1 SER 11 HA 0.22 0.09 0.71 -0.75 4.49 4.75 1o6oF1 SER 11 HB2 -0.12 -0.01 0.05 -0.04 3.95 3.83 1o6oF1 SER 11 HB3 0.02 0.06 0.00 -0.04 3.93 3.97 1o6oF1 PHE 12 H 0.40 0.14 0.16 -0.55 8.34 8.49 1o6oF1 PHE 12 HA 0.22 0.16 0.92 -0.75 4.62 5.16 1o6oF1 PHE 12 HB2 0.09 -0.02 0.11 -0.04 3.15 3.29 1o6oF1 PHE 12 HB3 0.09 0.00 -0.01 -0.04 3.06 3.10 1o6oF1 PHE 12 HD2 0.15 0.01 -0.07 -0.04 7.28 7.33 1o6oF1 PHE 12 HE2 -0.05 0.01 -0.05 -0.04 7.38 7.25 1o6oF1 PHE 12 HZ -0.33 -0.03 -0.04 -0.04 7.32 6.89 1o6oF1 GLY 13 H 0.11 0.07 0.05 -0.55 8.43 8.12 1o6oF1 GLY 13 HA2 0.08 -0.13 0.18 -0.51 4.01 3.63 1o6oF1 GLY 13 HA3 0.08 0.07 0.53 -0.51 4.01 4.18