============================================================================= 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 9 1.000 4.851 -2.972 1.655 -99.200 -91.000 PHE 12 1.000 2.631 -0.120 -1.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4hA13 GLU 1 HA 0.02 -0.07 0.20 -0.75 4.29 3.69 1s4hA13 GLU 1 HB2 0.08 -0.06 -0.02 -0.04 2.09 2.06 1s4hA13 GLU 1 HB3 0.07 0.06 0.08 -0.04 1.99 2.16 1s4hA13 GLU 1 HG2 0.05 -0.04 0.06 -0.04 2.34 2.37 1s4hA13 GLU 1 HG3 0.10 -0.02 0.09 -0.04 2.34 2.47 1s4hA13 GLU 2 H -0.00 0.12 0.14 -0.55 8.60 8.31 1s4hA13 GLU 2 HA -0.00 0.24 0.84 -0.75 4.29 4.62 1s4hA13 GLU 2 HB2 -0.02 -0.02 -0.00 -0.04 2.09 2.00 1s4hA13 GLU 2 HB3 -0.02 -0.14 0.11 -0.04 1.99 1.90 1s4hA13 GLU 2 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.20 1s4hA13 GLU 2 HG3 -0.00 0.14 -0.10 -0.04 2.34 2.34 1s4hA13 ALA 3 H -0.03 0.16 0.03 -0.55 8.40 8.01 1s4hA13 ALA 3 HA -0.10 0.02 0.48 -0.75 4.34 3.99 1s4hA13 ALA 3 HB3 -0.09 0.02 -0.07 -0.04 1.41 1.23 1s4hA13 ASP 4 H -0.06 0.22 0.11 -0.55 8.40 8.13 1s4hA13 ASP 4 HA -0.02 0.10 0.46 -0.75 4.63 4.41 1s4hA13 ASP 4 HB2 -0.03 0.01 0.13 -0.04 2.71 2.78 1s4hA13 ASP 4 HB3 -0.03 0.02 0.07 -0.04 2.70 2.71 1s4hA13 ASP 5 H -0.05 0.01 -0.54 -0.55 8.40 7.27 1s4hA13 ASP 5 HA -0.01 0.20 0.70 -0.75 4.63 4.76 1s4hA13 ASP 5 HB2 -0.03 -0.03 -0.01 -0.04 2.71 2.60 1s4hA13 ASP 5 HB3 -0.04 -0.00 -0.01 -0.04 2.70 2.60 1s4hA13 ASP 6 H -0.02 0.22 -0.65 -0.55 8.40 7.40 1s4hA13 ASP 6 HA -0.01 0.01 0.33 -0.75 4.63 4.20 1s4hA13 ASP 6 HB2 0.00 0.00 -0.03 -0.04 2.71 2.65 1s4hA13 ASP 6 HB3 0.01 0.10 -0.09 -0.04 2.70 2.68 1s4hA13 MET 7 H -0.03 0.22 -0.02 -0.55 8.47 8.10 1s4hA13 MET 7 HA -0.13 0.00 0.36 -0.75 4.52 3.99 1s4hA13 MET 7 HB2 -0.05 -0.10 -0.04 -0.04 2.15 1.92 1s4hA13 MET 7 HB3 0.03 0.37 -0.02 -0.04 2.03 2.37 1s4hA13 MET 7 HG2 -0.05 -0.15 -0.54 -0.04 2.63 1.85 1s4hA13 MET 7 HG3 -0.03 0.02 -0.18 -0.04 2.56 2.32 1s4hA13 MET 7 HE3 -0.30 -0.04 -0.06 -0.04 2.10 1.67 1s4hA13 GLY 8 H -0.53 0.13 -0.07 -0.55 8.43 7.41 1s4hA13 GLY 8 HA2 -0.04 0.13 0.37 -0.51 4.01 3.96 1s4hA13 GLY 8 HA3 -0.08 0.10 0.30 -0.51 4.01 3.82 1s4hA13 PHE 9 H -1.27 0.16 0.03 -0.55 8.34 6.71 1s4hA13 PHE 9 HA -0.15 0.30 0.80 -0.75 4.62 4.82 1s4hA13 PHE 9 HB2 -0.19 -0.17 0.21 -0.04 3.15 2.96 1s4hA13 PHE 9 HB3 -0.14 0.16 0.02 -0.04 3.06 3.06 1s4hA13 PHE 9 HD2 -0.44 -0.08 -0.14 -0.04 7.28 6.58 1s4hA13 PHE 9 HE2 -0.18 0.08 -0.06 -0.04 7.38 7.19 1s4hA13 PHE 9 HZ 0.12 0.09 -0.03 -0.04 7.32 7.46 1s4hA13 GLY 10 H 0.05 0.22 0.16 -0.55 8.43 8.32 1s4hA13 GLY 10 HA2 -0.01 0.14 0.49 -0.51 4.01 4.12 1s4hA13 GLY 10 HA3 -0.02 0.11 0.34 -0.51 4.01 3.93 1s4hA13 LEU 11 H -0.06 0.02 -0.22 -0.55 8.37 7.56 1s4hA13 LEU 11 HA -0.04 0.10 0.34 -0.75 4.35 3.99 1s4hA13 LEU 11 HB2 -0.43 -0.03 0.08 -0.04 1.64 1.22 1s4hA13 LEU 11 HB3 0.03 -0.04 -0.03 -0.04 1.64 1.56 1s4hA13 LEU 11 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 1s4hA13 LEU 11 HD23 0.26 0.02 -0.21 -0.04 0.89 0.92 1s4hA13 LEU 11 HG -0.02 0.02 0.06 -0.04 1.64 1.65 1s4hA13 PHE 12 H -0.25 0.01 -0.54 -0.55 8.34 7.01 1s4hA13 PHE 12 HA 0.07 0.22 0.64 -0.75 4.62 4.79 1s4hA13 PHE 12 HB2 0.04 0.03 0.13 -0.04 3.15 3.31 1s4hA13 PHE 12 HB3 0.10 0.02 -0.17 -0.04 3.06 2.97 1s4hA13 PHE 12 HD2 0.10 0.06 -0.31 -0.04 7.28 7.09 1s4hA13 PHE 12 HE2 -0.14 0.07 -0.16 -0.04 7.38 7.11 1s4hA13 PHE 12 HZ -0.55 -0.10 -0.56 -0.04 7.32 6.07 1s4hA13 ASP 13 H -0.01 -0.08 -0.12 -0.55 8.40 7.63 1s4hA13 ASP 13 HA 0.09 0.06 0.15 -0.75 4.63 4.18 1s4hA13 ASP 13 HB2 0.02 0.02 -0.01 -0.04 2.71 2.70 1s4hA13 ASP 13 HB3 -0.01 0.00 -0.20 -0.04 2.70 2.44