============================================================================= 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 5.986 -3.428 3.127 -99.200 -91.000 PHE 12 1.000 2.261 1.636 -0.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4hA9 GLU 1 HA -0.04 -0.10 0.23 -0.75 4.29 3.63 1s4hA9 GLU 1 HB2 -0.03 -0.02 0.02 -0.04 2.09 2.02 1s4hA9 GLU 1 HB3 -0.06 0.04 -0.00 -0.04 1.99 1.93 1s4hA9 GLU 1 HG2 -0.03 -0.02 0.05 -0.04 2.34 2.30 1s4hA9 GLU 1 HG3 -0.04 0.01 0.02 -0.04 2.34 2.29 1s4hA9 GLU 2 H -0.05 0.11 0.13 -0.55 8.60 8.25 1s4hA9 GLU 2 HA -0.02 0.25 0.82 -0.75 4.29 4.57 1s4hA9 GLU 2 HB2 -0.03 -0.03 0.01 -0.04 2.09 2.01 1s4hA9 GLU 2 HB3 -0.02 -0.16 0.13 -0.04 1.99 1.90 1s4hA9 GLU 2 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1s4hA9 GLU 2 HG3 -0.01 0.15 -0.10 -0.04 2.34 2.33 1s4hA9 ALA 3 H -0.02 0.14 0.01 -0.55 8.40 7.98 1s4hA9 ALA 3 HA -0.04 0.00 0.44 -0.75 4.34 3.99 1s4hA9 ALA 3 HB3 -0.04 0.06 -0.03 -0.04 1.41 1.37 1s4hA9 ASP 4 H -0.01 0.13 0.11 -0.55 8.40 8.07 1s4hA9 ASP 4 HA 0.01 0.10 0.40 -0.75 4.63 4.38 1s4hA9 ASP 4 HB2 -0.00 -0.00 0.12 -0.04 2.71 2.79 1s4hA9 ASP 4 HB3 -0.00 -0.02 0.07 -0.04 2.70 2.71 1s4hA9 ASP 5 H 0.00 -0.04 -0.29 -0.55 8.40 7.52 1s4hA9 ASP 5 HA 0.02 -0.01 0.38 -0.75 4.63 4.26 1s4hA9 ASP 5 HB2 0.01 -0.03 0.04 -0.04 2.71 2.68 1s4hA9 ASP 5 HB3 0.02 0.01 -0.02 -0.04 2.70 2.68 1s4hA9 ASP 6 H 0.02 0.07 0.17 -0.55 8.40 8.12 1s4hA9 ASP 6 HA 0.04 0.09 0.42 -0.75 4.63 4.42 1s4hA9 ASP 6 HB2 0.04 -0.04 0.23 -0.04 2.71 2.89 1s4hA9 ASP 6 HB3 0.04 -0.00 0.08 -0.04 2.70 2.78 1s4hA9 MET 7 H 0.04 0.43 0.36 -0.55 8.47 8.75 1s4hA9 MET 7 HA -0.05 -0.03 0.38 -0.75 4.52 4.07 1s4hA9 MET 7 HB2 -0.28 -0.16 0.03 -0.04 2.15 1.70 1s4hA9 MET 7 HB3 -0.03 0.21 -0.09 -0.04 2.03 2.08 1s4hA9 MET 7 HG2 0.08 0.18 -0.45 -0.04 2.63 2.39 1s4hA9 MET 7 HG3 0.30 0.00 -0.22 -0.04 2.56 2.60 1s4hA9 MET 7 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.02 1s4hA9 GLY 8 H -0.60 0.03 0.03 -0.55 8.43 7.34 1s4hA9 GLY 8 HA2 -0.40 0.05 0.32 -0.51 4.01 3.47 1s4hA9 GLY 8 HA3 -0.01 0.18 0.60 -0.51 4.01 4.27 1s4hA9 PHE 9 H -1.12 0.07 0.14 -0.55 8.34 6.88 1s4hA9 PHE 9 HA -0.14 0.26 0.58 -0.75 4.62 4.57 1s4hA9 PHE 9 HB2 -0.10 -0.08 0.23 -0.04 3.15 3.17 1s4hA9 PHE 9 HB3 -0.10 0.23 -0.07 -0.04 3.06 3.08 1s4hA9 PHE 9 HD2 -0.11 0.02 -0.08 -0.04 7.28 7.07 1s4hA9 PHE 9 HE2 -0.07 0.10 -0.03 -0.04 7.38 7.34 1s4hA9 PHE 9 HZ -0.05 0.08 -0.00 -0.04 7.32 7.31 1s4hA9 GLY 10 H 0.36 0.23 0.15 -0.55 8.43 8.62 1s4hA9 GLY 10 HA2 0.03 0.10 0.38 -0.51 4.01 4.02 1s4hA9 GLY 10 HA3 0.11 0.10 0.36 -0.51 4.01 4.08 1s4hA9 LEU 11 H -0.25 -0.12 -0.87 -0.55 8.37 6.58 1s4hA9 LEU 11 HA -0.00 0.13 0.44 -0.75 4.35 4.16 1s4hA9 LEU 11 HB2 -0.51 -0.04 0.04 -0.04 1.64 1.09 1s4hA9 LEU 11 HB3 -0.91 -0.08 0.02 -0.04 1.64 0.63 1s4hA9 LEU 11 HD13 -0.12 -0.00 -0.03 -0.04 0.93 0.73 1s4hA9 LEU 11 HD23 0.10 0.02 -0.24 -0.04 0.89 0.73 1s4hA9 LEU 11 HG -0.02 0.03 0.04 -0.04 1.64 1.64 1s4hA9 PHE 12 H -0.64 0.15 -0.05 -0.55 8.34 7.24 1s4hA9 PHE 12 HA -0.03 0.22 0.60 -0.75 4.62 4.66 1s4hA9 PHE 12 HB2 -0.04 0.03 0.15 -0.04 3.15 3.25 1s4hA9 PHE 12 HB3 -0.06 0.05 -0.13 -0.04 3.06 2.87 1s4hA9 PHE 12 HD2 -0.09 0.04 -0.29 -0.04 7.28 6.90 1s4hA9 PHE 12 HE2 -0.11 0.02 -0.13 -0.04 7.38 7.12 1s4hA9 PHE 12 HZ -0.11 0.22 -0.19 -0.04 7.32 7.20 1s4hA9 ASP 13 H -0.10 0.03 -0.06 -0.55 8.40 7.73 1s4hA9 ASP 13 HA 0.09 0.08 0.13 -0.75 4.63 4.17 1s4hA9 ASP 13 HB2 0.03 0.02 -0.03 -0.04 2.71 2.69 1s4hA9 ASP 13 HB3 -0.02 0.01 -0.26 -0.04 2.70 2.39