============================================================================= 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 6.234 -3.373 2.141 -99.200 -91.000 PHE 12 1.000 2.285 -0.027 -1.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4hA2 GLU 1 HA -0.02 -0.10 0.22 -0.75 4.29 3.64 1s4hA2 GLU 1 HB2 -0.00 -0.00 0.02 -0.04 2.09 2.06 1s4hA2 GLU 1 HB3 -0.03 0.04 0.04 -0.04 1.99 1.99 1s4hA2 GLU 1 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 1s4hA2 GLU 1 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1s4hA2 GLU 2 H -0.04 0.11 0.14 -0.55 8.60 8.26 1s4hA2 GLU 2 HA -0.01 0.25 0.82 -0.75 4.29 4.60 1s4hA2 GLU 2 HB2 -0.03 -0.03 0.01 -0.04 2.09 2.01 1s4hA2 GLU 2 HB3 -0.02 -0.15 0.13 -0.04 1.99 1.91 1s4hA2 GLU 2 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1s4hA2 GLU 2 HG3 -0.01 0.15 -0.09 -0.04 2.34 2.35 1s4hA2 ALA 3 H -0.02 0.15 0.01 -0.55 8.40 7.98 1s4hA2 ALA 3 HA -0.09 -0.01 0.45 -0.75 4.34 3.94 1s4hA2 ALA 3 HB3 -0.13 0.07 -0.04 -0.04 1.41 1.27 1s4hA2 ASP 4 H -0.03 0.12 0.11 -0.55 8.40 8.06 1s4hA2 ASP 4 HA -0.00 0.09 0.40 -0.75 4.63 4.36 1s4hA2 ASP 4 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.78 1s4hA2 ASP 4 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.69 1s4hA2 ASP 5 H -0.03 -0.07 -0.36 -0.55 8.40 7.39 1s4hA2 ASP 5 HA -0.00 -0.00 0.36 -0.75 4.63 4.23 1s4hA2 ASP 5 HB2 -0.03 -0.04 0.03 -0.04 2.71 2.63 1s4hA2 ASP 5 HB3 -0.05 0.02 -0.06 -0.04 2.70 2.57 1s4hA2 ASP 6 H 0.02 0.06 0.14 -0.55 8.40 8.07 1s4hA2 ASP 6 HA 0.04 0.09 0.40 -0.75 4.63 4.40 1s4hA2 ASP 6 HB2 0.04 -0.04 0.22 -0.04 2.71 2.89 1s4hA2 ASP 6 HB3 0.05 0.00 0.09 -0.04 2.70 2.80 1s4hA2 MET 7 H 0.07 0.45 0.38 -0.55 8.47 8.82 1s4hA2 MET 7 HA 0.10 -0.04 0.38 -0.75 4.52 4.22 1s4hA2 MET 7 HB2 0.26 -0.12 -0.02 -0.04 2.15 2.24 1s4hA2 MET 7 HB3 0.11 0.18 -0.09 -0.04 2.03 2.20 1s4hA2 MET 7 HG2 0.03 0.11 -0.52 -0.04 2.63 2.21 1s4hA2 MET 7 HG3 0.15 0.02 -0.17 -0.04 2.56 2.51 1s4hA2 MET 7 HE3 -0.25 -0.00 -0.05 -0.04 2.10 1.75 1s4hA2 GLY 8 H -0.24 0.08 -0.04 -0.55 8.43 7.68 1s4hA2 GLY 8 HA2 -0.33 -0.01 0.32 -0.51 4.01 3.48 1s4hA2 GLY 8 HA3 0.01 0.19 0.59 -0.51 4.01 4.30 1s4hA2 PHE 9 H -1.13 0.14 0.14 -0.55 8.34 6.94 1s4hA2 PHE 9 HA -0.13 0.19 0.51 -0.75 4.62 4.43 1s4hA2 PHE 9 HB2 -0.10 -0.11 0.18 -0.04 3.15 3.08 1s4hA2 PHE 9 HB3 -0.10 0.20 -0.10 -0.04 3.06 3.01 1s4hA2 PHE 9 HD2 -0.12 0.05 -0.44 -0.04 7.28 6.73 1s4hA2 PHE 9 HE2 -0.06 0.08 -0.11 -0.04 7.38 7.25 1s4hA2 PHE 9 HZ -0.02 0.04 -0.06 -0.04 7.32 7.24 1s4hA2 GLY 10 H 0.22 0.20 0.11 -0.55 8.43 8.41 1s4hA2 GLY 10 HA2 0.02 0.06 0.41 -0.51 4.01 3.99 1s4hA2 GLY 10 HA3 0.07 0.08 0.41 -0.51 4.01 4.06 1s4hA2 LEU 11 H -0.12 0.17 0.40 -0.55 8.37 8.27 1s4hA2 LEU 11 HA 0.03 0.10 0.46 -0.75 4.35 4.18 1s4hA2 LEU 11 HB2 0.22 0.20 -0.18 -0.04 1.64 1.84 1s4hA2 LEU 11 HB3 -0.55 -0.16 -0.08 -0.04 1.64 0.81 1s4hA2 LEU 11 HD13 0.17 -0.00 -0.05 -0.04 0.93 1.01 1s4hA2 LEU 11 HD23 0.17 -0.00 -0.26 -0.04 0.89 0.76 1s4hA2 LEU 11 HG 0.09 0.02 0.05 -0.04 1.64 1.77 1s4hA2 PHE 12 H -0.72 0.12 0.21 -0.55 8.34 7.40 1s4hA2 PHE 12 HA -0.04 0.26 0.86 -0.75 4.62 4.95 1s4hA2 PHE 12 HB2 -0.06 0.05 0.14 -0.04 3.15 3.24 1s4hA2 PHE 12 HB3 -0.07 0.02 -0.08 -0.04 3.06 2.88 1s4hA2 PHE 12 HD2 -0.13 0.04 -0.29 -0.04 7.28 6.86 1s4hA2 PHE 12 HE2 -0.21 0.07 -0.14 -0.04 7.38 7.07 1s4hA2 PHE 12 HZ -0.23 -0.06 -0.51 -0.04 7.32 6.48 1s4hA2 ASP 13 H -0.28 -0.02 0.15 -0.55 8.40 7.71 1s4hA2 ASP 13 HA 0.03 0.13 0.20 -0.75 4.63 4.23 1s4hA2 ASP 13 HB2 -0.03 0.06 -0.03 -0.04 2.71 2.66 1s4hA2 ASP 13 HB3 -0.18 -0.02 -0.02 -0.04 2.70 2.44