============================================================================= 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 2.028 -1.849 4.619 -99.200 -91.000 PHE 12 1.000 6.627 3.047 2.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA9 GLU 1 HA 0.01 -0.21 0.27 -0.75 4.29 3.61 1s4jA9 GLU 1 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 1s4jA9 GLU 1 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 1s4jA9 GLU 1 HG2 0.01 0.05 -0.28 -0.04 2.34 2.09 1s4jA9 GLU 1 HG3 0.02 -0.08 -0.04 -0.04 2.34 2.20 1s4jA9 GLU 2 H 0.04 -0.13 0.10 -0.55 8.60 8.06 1s4jA9 GLU 2 HA 0.01 0.26 0.91 -0.75 4.29 4.72 1s4jA9 GLU 2 HB2 0.06 -0.13 0.23 -0.04 2.09 2.21 1s4jA9 GLU 2 HB3 0.03 -0.12 0.09 -0.04 1.99 1.95 1s4jA9 GLU 2 HG2 -0.01 0.06 -0.32 -0.04 2.34 2.03 1s4jA9 GLU 2 HG3 -0.00 0.16 -0.19 -0.04 2.34 2.26 1s4jA9 SER 3 H 0.06 0.39 -0.07 -0.55 8.46 8.30 1s4jA9 SER 3 HA 0.04 -0.05 0.00 -0.75 4.49 3.73 1s4jA9 SER 3 HB2 0.02 0.06 0.03 -0.04 3.95 4.01 1s4jA9 SER 3 HB3 0.03 -0.08 -0.17 -0.04 3.93 3.67 1s4jA9 ASP 4 H 0.03 0.04 -0.88 -0.55 8.40 7.05 1s4jA9 ASP 4 HA 0.02 0.17 0.43 -0.75 4.63 4.50 1s4jA9 ASP 4 HB2 0.02 -0.00 0.11 -0.04 2.71 2.80 1s4jA9 ASP 4 HB3 0.02 0.10 0.03 -0.04 2.70 2.81 1s4jA9 ASP 5 H 0.03 -0.12 -0.78 -0.55 8.40 6.98 1s4jA9 ASP 5 HA 0.03 0.25 0.78 -0.75 4.63 4.93 1s4jA9 ASP 5 HB2 0.06 -0.19 0.03 -0.04 2.71 2.57 1s4jA9 ASP 5 HB3 0.05 0.10 -0.08 -0.04 2.70 2.73 1s4jA9 ASP 6 H 0.03 -0.10 0.07 -0.55 8.40 7.86 1s4jA9 ASP 6 HA -0.00 0.23 0.67 -0.75 4.63 4.77 1s4jA9 ASP 6 HB2 -0.04 0.03 0.01 -0.04 2.71 2.67 1s4jA9 ASP 6 HB3 -0.01 0.10 -0.14 -0.04 2.70 2.61 1s4jA9 MET 7 H 0.02 0.01 0.19 -0.55 8.47 8.14 1s4jA9 MET 7 HA 0.05 0.32 0.83 -0.75 4.52 4.96 1s4jA9 MET 7 HB2 -0.21 -0.01 0.06 -0.04 2.15 1.96 1s4jA9 MET 7 HB3 0.14 -0.09 0.21 -0.04 2.03 2.25 1s4jA9 MET 7 HG2 -0.14 -0.03 -0.35 -0.04 2.63 2.08 1s4jA9 MET 7 HG3 -0.28 0.05 -0.03 -0.04 2.56 2.26 1s4jA9 MET 7 HE3 0.05 -0.02 0.05 -0.04 2.10 2.14 1s4jA9 GLY 8 H 0.26 0.29 0.17 -0.55 8.43 8.61 1s4jA9 GLY 8 HA2 0.08 -0.37 0.66 -0.51 4.01 3.88 1s4jA9 GLY 8 HA3 0.09 0.19 0.45 -0.51 4.01 4.23 1s4jA9 PHE 9 H 0.46 -0.13 -1.07 -0.55 8.34 7.04 1s4jA9 PHE 9 HA -0.10 0.23 0.57 -0.75 4.62 4.57 1s4jA9 PHE 9 HB2 0.03 0.06 -0.00 -0.04 3.15 3.19 1s4jA9 PHE 9 HB3 -0.11 -0.13 0.14 -0.04 3.06 2.91 1s4jA9 PHE 9 HD2 0.01 -0.17 -0.08 -0.04 7.28 7.00 1s4jA9 PHE 9 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 1s4jA9 PHE 9 HZ 0.02 0.04 -0.03 -0.04 7.32 7.30 1s4jA9 GLY 10 H -0.03 0.15 0.05 -0.55 8.43 8.06 1s4jA9 GLY 10 HA2 0.05 0.20 0.87 -0.51 4.01 4.63 1s4jA9 GLY 10 HA3 -0.03 0.12 0.34 -0.51 4.01 3.92 1s4jA9 LEU 11 H 0.12 0.18 -0.06 -0.55 8.37 8.07 1s4jA9 LEU 11 HA 0.10 0.06 0.26 -0.75 4.35 4.02 1s4jA9 LEU 11 HB2 0.25 0.28 0.22 -0.04 1.64 2.34 1s4jA9 LEU 11 HB3 0.11 -0.00 0.08 -0.04 1.64 1.79 1s4jA9 LEU 11 HD13 0.09 0.02 -0.06 -0.04 0.93 0.94 1s4jA9 LEU 11 HD23 0.05 0.01 -0.00 -0.04 0.89 0.91 1s4jA9 LEU 11 HG 0.09 -0.08 -0.25 -0.04 1.64 1.35 1s4jA9 PHE 12 H 0.49 -0.03 -1.19 -0.55 8.34 7.06 1s4jA9 PHE 12 HA 0.01 0.08 0.41 -0.75 4.62 4.37 1s4jA9 PHE 12 HB2 0.22 -0.18 0.04 -0.04 3.15 3.18 1s4jA9 PHE 12 HB3 0.07 0.03 -0.06 -0.04 3.06 3.06 1s4jA9 PHE 12 HD2 0.11 0.07 -0.00 -0.04 7.28 7.42 1s4jA9 PHE 12 HE2 0.05 0.03 0.03 -0.04 7.38 7.44 1s4jA9 PHE 12 HZ 0.03 0.02 0.01 -0.04 7.32 7.34 1s4jA9 ASP 13 H -0.02 0.18 0.08 -0.55 8.40 8.09 1s4jA9 ASP 13 HA -0.07 0.15 0.53 -0.75 4.63 4.49 1s4jA9 ASP 13 HB2 -0.03 0.09 -0.03 -0.04 2.71 2.70 1s4jA9 ASP 13 HB3 -0.05 0.01 0.08 -0.04 2.70 2.70