============================================================================= 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 5.299 -3.154 0.921 -99.200 -91.000 PHE 12 1.000 2.548 0.171 -0.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4hA11 GLU 1 HA -0.03 -0.09 0.21 -0.75 4.29 3.63 1s4hA11 GLU 1 HB2 -0.02 0.00 0.00 -0.04 2.09 2.03 1s4hA11 GLU 1 HB3 -0.05 0.03 0.04 -0.04 1.99 1.98 1s4hA11 GLU 1 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1s4hA11 GLU 1 HG3 -0.01 0.03 0.03 -0.04 2.34 2.34 1s4hA11 GLU 2 H -0.05 0.12 0.14 -0.55 8.60 8.26 1s4hA11 GLU 2 HA -0.05 0.25 0.83 -0.75 4.29 4.57 1s4hA11 GLU 2 HB2 -0.04 -0.03 0.01 -0.04 2.09 1.99 1s4hA11 GLU 2 HB3 -0.04 -0.15 0.12 -0.04 1.99 1.89 1s4hA11 GLU 2 HG2 -0.02 -0.04 -0.05 -0.04 2.34 2.19 1s4hA11 GLU 2 HG3 -0.02 0.15 -0.10 -0.04 2.34 2.33 1s4hA11 ALA 3 H -0.06 0.15 0.00 -0.55 8.40 7.94 1s4hA11 ALA 3 HA -0.11 -0.01 0.46 -0.75 4.34 3.92 1s4hA11 ALA 3 HB3 -0.21 0.06 -0.03 -0.04 1.41 1.20 1s4hA11 ASP 4 H -0.05 0.13 0.11 -0.55 8.40 8.04 1s4hA11 ASP 4 HA -0.03 0.09 0.40 -0.75 4.63 4.33 1s4hA11 ASP 4 HB2 -0.03 -0.00 0.13 -0.04 2.71 2.77 1s4hA11 ASP 4 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.68 1s4hA11 ASP 5 H -0.05 -0.06 -0.35 -0.55 8.40 7.39 1s4hA11 ASP 5 HA -0.02 -0.00 0.37 -0.75 4.63 4.22 1s4hA11 ASP 5 HB2 -0.03 -0.03 0.03 -0.04 2.71 2.64 1s4hA11 ASP 5 HB3 -0.06 0.02 -0.04 -0.04 2.70 2.58 1s4hA11 ASP 6 H -0.01 0.07 0.14 -0.55 8.40 8.06 1s4hA11 ASP 6 HA -0.01 0.11 0.41 -0.75 4.63 4.38 1s4hA11 ASP 6 HB2 0.01 -0.04 0.23 -0.04 2.71 2.87 1s4hA11 ASP 6 HB3 0.01 0.00 0.11 -0.04 2.70 2.77 1s4hA11 MET 7 H -0.03 0.56 0.40 -0.55 8.47 8.85 1s4hA11 MET 7 HA -0.12 0.01 0.56 -0.75 4.52 4.22 1s4hA11 MET 7 HB2 -0.08 -0.11 -0.04 -0.04 2.15 1.88 1s4hA11 MET 7 HB3 0.03 0.06 -0.28 -0.04 2.03 1.80 1s4hA11 MET 7 HG2 -0.06 0.23 -0.22 -0.04 2.63 2.53 1s4hA11 MET 7 HG3 -0.06 0.02 -0.10 -0.04 2.56 2.37 1s4hA11 MET 7 HE3 -0.33 -0.00 -0.02 -0.04 2.10 1.70 1s4hA11 GLY 8 H -0.54 0.10 -0.04 -0.55 8.43 7.40 1s4hA11 GLY 8 HA2 0.00 0.11 0.43 -0.51 4.01 4.05 1s4hA11 GLY 8 HA3 -0.07 0.09 0.38 -0.51 4.01 3.89 1s4hA11 PHE 9 H -1.29 0.17 0.06 -0.55 8.34 6.73 1s4hA11 PHE 9 HA -0.15 0.29 0.80 -0.75 4.62 4.80 1s4hA11 PHE 9 HB2 -0.19 -0.18 0.22 -0.04 3.15 2.96 1s4hA11 PHE 9 HB3 -0.14 0.16 0.02 -0.04 3.06 3.06 1s4hA11 PHE 9 HD2 -0.44 -0.06 -0.15 -0.04 7.28 6.59 1s4hA11 PHE 9 HE2 -0.15 0.08 -0.06 -0.04 7.38 7.20 1s4hA11 PHE 9 HZ 0.12 0.08 -0.05 -0.04 7.32 7.43 1s4hA11 GLY 10 H 0.05 0.21 0.17 -0.55 8.43 8.32 1s4hA11 GLY 10 HA2 -0.01 0.14 0.50 -0.51 4.01 4.12 1s4hA11 GLY 10 HA3 -0.02 0.12 0.34 -0.51 4.01 3.93 1s4hA11 LEU 11 H -0.08 0.03 -0.17 -0.55 8.37 7.60 1s4hA11 LEU 11 HA -0.04 0.09 0.33 -0.75 4.35 3.98 1s4hA11 LEU 11 HB2 0.05 -0.04 -0.04 -0.04 1.64 1.57 1s4hA11 LEU 11 HB3 0.02 0.07 0.03 -0.04 1.64 1.73 1s4hA11 LEU 11 HD13 -0.62 0.02 -0.01 -0.04 0.93 0.28 1s4hA11 LEU 11 HD23 -0.17 0.02 0.01 -0.04 0.89 0.71 1s4hA11 LEU 11 HG -0.67 -0.12 0.06 -0.04 1.64 0.87 1s4hA11 PHE 12 H -0.24 -0.01 -0.67 -0.55 8.34 6.86 1s4hA11 PHE 12 HA 0.07 0.20 0.59 -0.75 4.62 4.72 1s4hA11 PHE 12 HB2 0.04 0.04 0.13 -0.04 3.15 3.31 1s4hA11 PHE 12 HB3 0.10 0.03 -0.18 -0.04 3.06 2.97 1s4hA11 PHE 12 HD2 0.10 0.05 -0.32 -0.04 7.28 7.07 1s4hA11 PHE 12 HE2 -0.15 0.04 -0.14 -0.04 7.38 7.09 1s4hA11 PHE 12 HZ -0.57 -0.09 -0.51 -0.04 7.32 6.10 1s4hA11 ASP 13 H -0.01 -0.06 -0.08 -0.55 8.40 7.70 1s4hA11 ASP 13 HA 0.10 0.05 0.15 -0.75 4.63 4.17 1s4hA11 ASP 13 HB2 0.02 -0.01 -0.01 -0.04 2.71 2.67 1s4hA11 ASP 13 HB3 -0.01 -0.01 -0.21 -0.04 2.70 2.43