============================================================================= 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 -13.172 34.299 48.912 -99.200 -91.000 PHE 6 1.000 -7.128 31.309 44.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1om9P1 ASP 3 HA -0.06 -0.10 0.21 -0.75 4.63 3.93 1om9P1 ASP 3 HB2 -0.08 -0.03 0.06 -0.04 2.71 2.61 1om9P1 ASP 3 HB3 -0.17 -0.01 0.04 -0.04 2.70 2.51 1om9P1 ASP 4 H -0.05 0.03 0.09 -0.55 8.40 7.92 1om9P1 ASP 4 HA 0.03 0.16 0.48 -0.75 4.63 4.55 1om9P1 ASP 4 HB2 0.00 -0.04 0.11 -0.04 2.71 2.74 1om9P1 ASP 4 HB3 0.02 0.08 0.02 -0.04 2.70 2.78 1om9P1 PHE 5 H 0.23 0.08 0.18 -0.55 8.34 8.28 1om9P1 PHE 5 HA -0.07 0.07 0.42 -0.75 4.62 4.29 1om9P1 PHE 5 HB2 -0.07 -0.06 0.15 -0.04 3.15 3.13 1om9P1 PHE 5 HB3 -0.16 0.18 0.02 -0.04 3.06 3.05 1om9P1 PHE 5 HD2 -0.09 -0.02 0.04 -0.04 7.28 7.17 1om9P1 PHE 5 HE2 -0.03 -0.01 0.00 -0.04 7.38 7.30 1om9P1 PHE 5 HZ -0.02 -0.02 -0.00 -0.04 7.32 7.24 1om9P1 GLY 6 H -0.01 0.07 0.14 -0.55 8.43 8.09 1om9P1 GLY 6 HA2 -0.01 0.08 0.58 -0.51 4.01 4.16 1om9P1 GLY 6 HA3 -0.03 0.02 0.38 -0.51 4.01 3.87 1om9P1 GLY 7 H -0.02 0.06 0.12 -0.55 8.43 8.03 1om9P1 GLY 7 HA2 -0.04 0.13 0.61 -0.51 4.01 4.20 1om9P1 GLY 7 HA3 0.01 0.03 0.30 -0.51 4.01 3.84 1om9P1 PHE 8 H 0.20 0.11 0.13 -0.55 8.34 8.22 1om9P1 PHE 8 HA 0.03 0.08 0.66 -0.75 4.62 4.64 1om9P1 PHE 8 HB2 0.00 -0.04 0.11 -0.04 3.15 3.18 1om9P1 PHE 8 HB3 0.00 0.08 -0.05 -0.04 3.06 3.06 1om9P1 PHE 8 HD2 -0.00 -0.00 0.05 -0.04 7.28 7.28 1om9P1 PHE 8 HE2 -0.05 0.00 -0.00 -0.04 7.38 7.29 1om9P1 PHE 8 HZ -0.11 -0.00 -0.01 -0.04 7.32 7.16 1om9P1 GLU 9 H 0.09 0.17 0.19 -0.55 8.60 8.50 1om9P1 GLU 9 HA 0.07 0.12 0.79 -0.75 4.29 4.51 1om9P1 GLU 9 HB2 0.05 -0.02 0.07 -0.04 2.09 2.15 1om9P1 GLU 9 HB3 0.04 0.07 0.07 -0.04 1.99 2.13 1om9P1 GLU 9 HG2 0.01 0.08 -0.03 -0.04 2.34 2.37 1om9P1 GLU 9 HG3 0.02 -0.01 0.01 -0.04 2.34 2.31 1om9P1 ALA 10 H 0.05 0.17 0.10 -0.55 8.40 8.17 1om9P1 ALA 10 HA 0.04 0.16 0.46 -0.75 4.34 4.25 1om9P1 ALA 10 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 1om9P1 ALA 11 H 0.02 0.15 0.10 -0.55 8.40 8.12 1om9P1 ALA 11 HA 0.02 0.17 0.92 -0.75 4.34 4.69 1om9P1 ALA 11 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1om9P1 GLU 12 H 0.01 0.13 0.11 -0.55 8.60 8.30 1om9P1 GLU 12 HA 0.01 0.04 0.47 -0.75 4.29 4.06 1om9P1 GLU 12 HB2 0.01 -0.02 0.17 -0.04 2.09 2.21 1om9P1 GLU 12 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 1om9P1 GLU 12 HG2 0.01 0.03 0.05 -0.04 2.34 2.38 1om9P1 GLU 12 HG3 0.01 0.00 0.08 -0.04 2.34 2.39 1om9P1 THR 13 H 0.01 0.19 0.16 -0.55 8.28 8.09 1om9P1 THR 13 HA 0.00 0.19 0.58 -0.75 4.39 4.41 1om9P1 THR 13 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 1om9P1 THR 13 HG23 0.00 0.00 0.04 -0.04 1.22 1.22