============================================================================= 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 1.397 -1.601 5.796 -99.200 -91.000 PHE 12 1.000 4.708 1.096 3.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA11 GLU 1 HA -0.02 -0.12 0.28 -0.75 4.29 3.67 1s4jA11 GLU 1 HB2 -0.02 0.01 0.05 -0.04 2.09 2.09 1s4jA11 GLU 1 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1s4jA11 GLU 1 HG2 0.00 0.02 -0.30 -0.04 2.34 2.02 1s4jA11 GLU 1 HG3 -0.00 -0.09 -0.02 -0.04 2.34 2.19 1s4jA11 GLU 2 H 0.01 -0.12 0.10 -0.55 8.60 8.03 1s4jA11 GLU 2 HA 0.01 0.32 0.90 -0.75 4.29 4.77 1s4jA11 GLU 2 HB2 0.02 -0.15 0.08 -0.04 2.09 2.01 1s4jA11 GLU 2 HB3 0.03 -0.15 0.01 -0.04 1.99 1.83 1s4jA11 GLU 2 HG2 0.03 -0.05 -0.15 -0.04 2.34 2.13 1s4jA11 GLU 2 HG3 0.01 0.09 -0.09 -0.04 2.34 2.32 1s4jA11 SER 3 H 0.02 0.36 -0.09 -0.55 8.46 8.20 1s4jA11 SER 3 HA 0.01 -0.09 -0.16 -0.75 4.49 3.50 1s4jA11 SER 3 HB2 0.01 0.10 0.01 -0.04 3.95 4.02 1s4jA11 SER 3 HB3 0.01 -0.11 -0.21 -0.04 3.93 3.58 1s4jA11 ASP 4 H 0.02 -0.03 -1.01 -0.55 8.40 6.84 1s4jA11 ASP 4 HA 0.01 0.20 0.43 -0.75 4.63 4.52 1s4jA11 ASP 4 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 1s4jA11 ASP 4 HB3 0.01 0.13 0.02 -0.04 2.70 2.83 1s4jA11 ASP 5 H 0.02 -0.18 -0.76 -0.55 8.40 6.93 1s4jA11 ASP 5 HA 0.02 0.31 0.81 -0.75 4.63 5.01 1s4jA11 ASP 5 HB2 0.06 -0.29 0.15 -0.04 2.71 2.58 1s4jA11 ASP 5 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 1s4jA11 ASP 6 H 0.02 -0.13 0.05 -0.55 8.40 7.79 1s4jA11 ASP 6 HA -0.01 0.30 0.68 -0.75 4.63 4.85 1s4jA11 ASP 6 HB2 -0.04 0.10 -0.05 -0.04 2.71 2.68 1s4jA11 ASP 6 HB3 0.00 0.14 -0.17 -0.04 2.70 2.64 1s4jA11 MET 7 H -0.06 -0.05 0.19 -0.55 8.47 8.01 1s4jA11 MET 7 HA -0.01 0.38 0.90 -0.75 4.52 5.04 1s4jA11 MET 7 HB2 -0.43 -0.10 0.05 -0.04 2.15 1.64 1s4jA11 MET 7 HB3 -0.00 0.03 0.16 -0.04 2.03 2.17 1s4jA11 MET 7 HG2 -0.12 0.18 -0.18 -0.04 2.63 2.48 1s4jA11 MET 7 HG3 -0.23 -0.06 -0.17 -0.04 2.56 2.06 1s4jA11 MET 7 HE3 -0.13 0.03 -0.04 -0.04 2.10 1.92 1s4jA11 GLY 8 H 0.16 0.33 0.13 -0.55 8.43 8.51 1s4jA11 GLY 8 HA2 0.03 -0.30 0.68 -0.51 4.01 3.91 1s4jA11 GLY 8 HA3 0.03 0.22 0.44 -0.51 4.01 4.20 1s4jA11 PHE 9 H 0.14 -0.04 -0.89 -0.55 8.34 6.99 1s4jA11 PHE 9 HA -0.28 0.27 0.70 -0.75 4.62 4.56 1s4jA11 PHE 9 HB2 -1.22 -0.22 0.09 -0.04 3.15 1.76 1s4jA11 PHE 9 HB3 -1.82 0.15 0.02 -0.04 3.06 1.38 1s4jA11 PHE 9 HD2 -0.42 -0.14 -0.13 -0.04 7.28 6.55 1s4jA11 PHE 9 HE2 -0.06 0.02 -0.02 -0.04 7.38 7.27 1s4jA11 PHE 9 HZ -0.06 0.05 -0.02 -0.04 7.32 7.25 1s4jA11 GLY 10 H -0.20 -0.05 -0.03 -0.55 8.43 7.60 1s4jA11 GLY 10 HA2 0.13 0.04 0.34 -0.51 4.01 4.01 1s4jA11 GLY 10 HA3 0.25 0.21 0.42 -0.51 4.01 4.38 1s4jA11 LEU 11 H 0.15 0.08 0.10 -0.55 8.37 8.16 1s4jA11 LEU 11 HA 0.12 -0.04 0.33 -0.75 4.35 4.00 1s4jA11 LEU 11 HB2 0.11 0.23 -0.05 -0.04 1.64 1.88 1s4jA11 LEU 11 HB3 0.06 0.03 0.19 -0.04 1.64 1.89 1s4jA11 LEU 11 HD13 0.08 -0.04 -0.12 -0.04 0.93 0.81 1s4jA11 LEU 11 HD23 0.04 0.03 -0.02 -0.04 0.89 0.90 1s4jA11 LEU 11 HG 0.06 -0.00 0.01 -0.04 1.64 1.67 1s4jA11 PHE 12 H 0.35 -0.09 -0.07 -0.55 8.34 7.98 1s4jA11 PHE 12 HA -0.02 0.30 0.59 -0.75 4.62 4.74 1s4jA11 PHE 12 HB2 -0.12 -0.20 0.04 -0.04 3.15 2.83 1s4jA11 PHE 12 HB3 -0.12 0.11 0.12 -0.04 3.06 3.14 1s4jA11 PHE 12 HD2 -0.05 -0.07 -0.43 -0.04 7.28 6.69 1s4jA11 PHE 12 HE2 0.18 0.11 -0.06 -0.04 7.38 7.57 1s4jA11 PHE 12 HZ 0.18 0.07 -0.06 -0.04 7.32 7.46 1s4jA11 ASP 13 H 0.10 -0.07 -0.54 -0.55 8.40 7.35 1s4jA11 ASP 13 HA 0.03 0.22 0.45 -0.75 4.63 4.57 1s4jA11 ASP 13 HB2 0.03 -0.18 -0.48 -0.04 2.71 2.03 1s4jA11 ASP 13 HB3 0.03 0.00 -0.08 -0.04 2.70 2.61