============================================================================= 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 6.254 -3.528 1.079 -99.200 -91.000 PHE 12 1.000 2.195 0.780 -0.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4hA1 GLU 1 HA -0.04 -0.08 0.19 -0.75 4.29 3.61 1s4hA1 GLU 1 HB2 -0.05 -0.01 -0.04 -0.04 2.09 1.95 1s4hA1 GLU 1 HB3 -0.06 0.03 -0.09 -0.04 1.99 1.83 1s4hA1 GLU 1 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.29 1s4hA1 GLU 1 HG3 -0.04 0.02 -0.00 -0.04 2.34 2.27 1s4hA1 GLU 2 H -0.05 0.11 0.07 -0.55 8.60 8.19 1s4hA1 GLU 2 HA -0.04 0.07 0.69 -0.75 4.29 4.25 1s4hA1 GLU 2 HB2 -0.04 0.01 0.16 -0.04 2.09 2.18 1s4hA1 GLU 2 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.90 1s4hA1 GLU 2 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 1s4hA1 GLU 2 HG3 -0.03 0.04 -0.02 -0.04 2.34 2.29 1s4hA1 ALA 3 H -0.06 0.14 0.17 -0.55 8.40 8.11 1s4hA1 ALA 3 HA -0.12 0.11 0.44 -0.75 4.34 4.01 1s4hA1 ALA 3 HB3 -0.21 0.05 -0.04 -0.04 1.41 1.17 1s4hA1 ASP 4 H -0.04 0.10 0.07 -0.55 8.40 7.98 1s4hA1 ASP 4 HA -0.01 0.22 0.77 -0.75 4.63 4.85 1s4hA1 ASP 4 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 1s4hA1 ASP 4 HB3 -0.01 0.01 0.18 -0.04 2.70 2.84 1s4hA1 ASP 5 H -0.03 0.28 -0.77 -0.55 8.40 7.34 1s4hA1 ASP 5 HA 0.00 0.21 0.84 -0.75 4.63 4.92 1s4hA1 ASP 5 HB2 -0.02 -0.04 -0.10 -0.04 2.71 2.52 1s4hA1 ASP 5 HB3 -0.02 0.02 0.01 -0.04 2.70 2.67 1s4hA1 ASP 6 H 0.02 0.16 -0.36 -0.55 8.40 7.67 1s4hA1 ASP 6 HA 0.04 -0.02 0.32 -0.75 4.63 4.22 1s4hA1 ASP 6 HB2 0.03 -0.02 -0.03 -0.04 2.71 2.65 1s4hA1 ASP 6 HB3 0.04 0.14 -0.07 -0.04 2.70 2.77 1s4hA1 MET 7 H 0.08 0.20 0.04 -0.55 8.47 8.24 1s4hA1 MET 7 HA 0.12 0.02 0.37 -0.75 4.52 4.27 1s4hA1 MET 7 HB2 0.29 -0.10 0.00 -0.04 2.15 2.29 1s4hA1 MET 7 HB3 0.12 0.34 -0.04 -0.04 2.03 2.42 1s4hA1 MET 7 HG2 0.04 -0.16 -0.53 -0.04 2.63 1.94 1s4hA1 MET 7 HG3 0.15 0.03 -0.19 -0.04 2.56 2.51 1s4hA1 MET 7 HE3 -0.23 0.06 -0.01 -0.04 2.10 1.87 1s4hA1 GLY 8 H -0.24 0.11 -0.04 -0.55 8.43 7.71 1s4hA1 GLY 8 HA2 -0.37 -0.01 0.33 -0.51 4.01 3.45 1s4hA1 GLY 8 HA3 0.01 0.18 0.64 -0.51 4.01 4.33 1s4hA1 PHE 9 H -1.14 0.14 0.15 -0.55 8.34 6.93 1s4hA1 PHE 9 HA -0.14 0.19 0.51 -0.75 4.62 4.44 1s4hA1 PHE 9 HB2 -0.10 -0.10 0.19 -0.04 3.15 3.09 1s4hA1 PHE 9 HB3 -0.10 0.19 -0.11 -0.04 3.06 3.00 1s4hA1 PHE 9 HD2 -0.12 0.05 -0.43 -0.04 7.28 6.73 1s4hA1 PHE 9 HE2 -0.05 0.09 -0.10 -0.04 7.38 7.28 1s4hA1 PHE 9 HZ -0.02 0.05 -0.05 -0.04 7.32 7.26 1s4hA1 GLY 10 H 0.23 0.20 0.11 -0.55 8.43 8.42 1s4hA1 GLY 10 HA2 0.02 0.06 0.41 -0.51 4.01 4.00 1s4hA1 GLY 10 HA3 0.08 0.08 0.41 -0.51 4.01 4.07 1s4hA1 LEU 11 H -0.12 0.18 0.40 -0.55 8.37 8.28 1s4hA1 LEU 11 HA 0.03 0.10 0.47 -0.75 4.35 4.19 1s4hA1 LEU 11 HB2 0.22 0.21 -0.17 -0.04 1.64 1.86 1s4hA1 LEU 11 HB3 -0.54 -0.18 -0.06 -0.04 1.64 0.82 1s4hA1 LEU 11 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.99 1s4hA1 LEU 11 HD23 0.16 -0.00 -0.25 -0.04 0.89 0.76 1s4hA1 LEU 11 HG 0.09 0.03 0.06 -0.04 1.64 1.77 1s4hA1 PHE 12 H -0.73 0.11 0.22 -0.55 8.34 7.39 1s4hA1 PHE 12 HA -0.04 0.27 0.88 -0.75 4.62 4.98 1s4hA1 PHE 12 HB2 -0.06 0.04 0.15 -0.04 3.15 3.23 1s4hA1 PHE 12 HB3 -0.08 0.03 -0.07 -0.04 3.06 2.90 1s4hA1 PHE 12 HD2 -0.13 0.03 -0.27 -0.04 7.28 6.87 1s4hA1 PHE 12 HE2 -0.21 0.07 -0.11 -0.04 7.38 7.08 1s4hA1 PHE 12 HZ -0.22 -0.09 -0.47 -0.04 7.32 6.49 1s4hA1 ASP 13 H -0.30 0.01 0.16 -0.55 8.40 7.72 1s4hA1 ASP 13 HA 0.01 0.11 0.22 -0.75 4.63 4.22 1s4hA1 ASP 13 HB2 -0.04 0.06 -0.03 -0.04 2.71 2.66 1s4hA1 ASP 13 HB3 -0.19 -0.03 -0.00 -0.04 2.70 2.44