============================================================================= 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 5.242 -3.055 0.571 -99.200 -91.000 PHE 12 1.000 2.526 0.481 -0.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4hA16 GLU 1 HA -0.03 -0.09 0.21 -0.75 4.29 3.62 1s4hA16 GLU 1 HB2 -0.04 0.00 -0.01 -0.04 2.09 2.00 1s4hA16 GLU 1 HB3 -0.06 0.02 0.05 -0.04 1.99 1.96 1s4hA16 GLU 1 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.31 1s4hA16 GLU 1 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 1s4hA16 GLU 2 H -0.06 0.13 0.15 -0.55 8.60 8.27 1s4hA16 GLU 2 HA -0.05 0.25 0.84 -0.75 4.29 4.56 1s4hA16 GLU 2 HB2 -0.04 -0.03 0.01 -0.04 2.09 1.99 1s4hA16 GLU 2 HB3 -0.04 -0.13 0.11 -0.04 1.99 1.89 1s4hA16 GLU 2 HG2 -0.03 -0.04 -0.05 -0.04 2.34 2.19 1s4hA16 GLU 2 HG3 -0.03 0.15 -0.10 -0.04 2.34 2.32 1s4hA16 ALA 3 H -0.06 0.15 0.00 -0.55 8.40 7.94 1s4hA16 ALA 3 HA -0.10 -0.01 0.45 -0.75 4.34 3.93 1s4hA16 ALA 3 HB3 -0.20 0.06 0.05 -0.04 1.41 1.28 1s4hA16 ASP 4 H -0.05 0.13 0.11 -0.55 8.40 8.05 1s4hA16 ASP 4 HA -0.03 0.10 0.40 -0.75 4.63 4.34 1s4hA16 ASP 4 HB2 -0.02 -0.00 0.13 -0.04 2.71 2.77 1s4hA16 ASP 4 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.68 1s4hA16 ASP 5 H -0.04 -0.06 -0.33 -0.55 8.40 7.42 1s4hA16 ASP 5 HA -0.01 0.00 0.37 -0.75 4.63 4.23 1s4hA16 ASP 5 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.67 1s4hA16 ASP 5 HB3 -0.04 0.01 -0.03 -0.04 2.70 2.61 1s4hA16 ASP 6 H -0.00 0.07 0.14 -0.55 8.40 8.06 1s4hA16 ASP 6 HA -0.01 0.13 0.42 -0.75 4.63 4.41 1s4hA16 ASP 6 HB2 0.01 -0.05 0.23 -0.04 2.71 2.86 1s4hA16 ASP 6 HB3 0.00 0.00 0.11 -0.04 2.70 2.78 1s4hA16 MET 7 H -0.03 0.61 0.40 -0.55 8.47 8.91 1s4hA16 MET 7 HA -0.12 0.06 0.72 -0.75 4.52 4.43 1s4hA16 MET 7 HB2 -0.07 -0.10 -0.04 -0.04 2.15 1.89 1s4hA16 MET 7 HB3 0.03 0.01 -0.28 -0.04 2.03 1.74 1s4hA16 MET 7 HG2 -0.06 0.30 -0.07 -0.04 2.63 2.76 1s4hA16 MET 7 HG3 -0.05 0.01 -0.07 -0.04 2.56 2.41 1s4hA16 MET 7 HE3 -0.32 -0.01 0.01 -0.04 2.10 1.74 1s4hA16 GLY 8 H -0.55 0.10 -0.04 -0.55 8.43 7.40 1s4hA16 GLY 8 HA2 -0.01 0.10 0.42 -0.51 4.01 4.02 1s4hA16 GLY 8 HA3 -0.07 0.09 0.37 -0.51 4.01 3.89 1s4hA16 PHE 9 H -1.29 0.17 0.07 -0.55 8.34 6.73 1s4hA16 PHE 9 HA -0.15 0.29 0.81 -0.75 4.62 4.82 1s4hA16 PHE 9 HB2 -0.19 -0.17 0.22 -0.04 3.15 2.97 1s4hA16 PHE 9 HB3 -0.14 0.16 0.03 -0.04 3.06 3.07 1s4hA16 PHE 9 HD2 -0.44 -0.07 -0.13 -0.04 7.28 6.60 1s4hA16 PHE 9 HE2 -0.17 0.08 -0.05 -0.04 7.38 7.20 1s4hA16 PHE 9 HZ 0.12 0.07 -0.04 -0.04 7.32 7.43 1s4hA16 GLY 10 H 0.05 0.22 0.17 -0.55 8.43 8.32 1s4hA16 GLY 10 HA2 -0.01 0.14 0.49 -0.51 4.01 4.12 1s4hA16 GLY 10 HA3 -0.02 0.11 0.34 -0.51 4.01 3.93 1s4hA16 LEU 11 H -0.06 0.02 -0.21 -0.55 8.37 7.57 1s4hA16 LEU 11 HA -0.04 0.10 0.35 -0.75 4.35 4.00 1s4hA16 LEU 11 HB2 -0.42 -0.03 0.08 -0.04 1.64 1.23 1s4hA16 LEU 11 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.58 1s4hA16 LEU 11 HD13 -0.07 -0.00 -0.02 -0.04 0.93 0.80 1s4hA16 LEU 11 HD23 0.26 0.02 -0.21 -0.04 0.89 0.92 1s4hA16 LEU 11 HG -0.02 0.02 0.06 -0.04 1.64 1.66 1s4hA16 PHE 12 H -0.26 0.01 -0.53 -0.55 8.34 7.01 1s4hA16 PHE 12 HA 0.07 0.23 0.64 -0.75 4.62 4.80 1s4hA16 PHE 12 HB2 0.04 0.04 0.12 -0.04 3.15 3.32 1s4hA16 PHE 12 HB3 0.10 0.02 -0.17 -0.04 3.06 2.97 1s4hA16 PHE 12 HD2 0.10 0.05 -0.31 -0.04 7.28 7.08 1s4hA16 PHE 12 HE2 -0.15 0.04 -0.13 -0.04 7.38 7.10 1s4hA16 PHE 12 HZ -0.56 -0.09 -0.50 -0.04 7.32 6.13 1s4hA16 ASP 13 H -0.02 -0.07 -0.12 -0.55 8.40 7.64 1s4hA16 ASP 13 HA 0.09 0.04 0.15 -0.75 4.63 4.16 1s4hA16 ASP 13 HB2 0.02 -0.01 -0.02 -0.04 2.71 2.67 1s4hA16 ASP 13 HB3 -0.01 -0.00 -0.21 -0.04 2.70 2.44