============================================================================= 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 1.692 -1.776 5.571 -99.200 -91.000 PHE 12 1.000 4.658 1.229 2.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA16 GLU 1 HA -0.03 -0.00 0.30 -0.75 4.29 3.80 1s4jA16 GLU 1 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 1s4jA16 GLU 1 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.98 1s4jA16 GLU 1 HG2 0.01 -0.03 -0.31 -0.04 2.34 1.97 1s4jA16 GLU 1 HG3 0.01 -0.11 0.05 -0.04 2.34 2.25 1s4jA16 GLU 2 H 0.00 -0.05 0.13 -0.55 8.60 8.13 1s4jA16 GLU 2 HA 0.01 0.28 0.74 -0.75 4.29 4.56 1s4jA16 GLU 2 HB2 0.02 -0.15 0.13 -0.04 2.09 2.05 1s4jA16 GLU 2 HB3 0.02 -0.10 0.03 -0.04 1.99 1.91 1s4jA16 GLU 2 HG2 0.03 -0.06 -0.10 -0.04 2.34 2.17 1s4jA16 GLU 2 HG3 0.01 0.09 -0.07 -0.04 2.34 2.33 1s4jA16 SER 3 H 0.02 0.28 -0.05 -0.55 8.46 8.17 1s4jA16 SER 3 HA 0.01 -0.09 -0.14 -0.75 4.49 3.52 1s4jA16 SER 3 HB2 0.01 0.08 -0.01 -0.04 3.95 3.99 1s4jA16 SER 3 HB3 0.02 -0.11 -0.25 -0.04 3.93 3.54 1s4jA16 ASP 4 H 0.02 -0.03 -0.99 -0.55 8.40 6.86 1s4jA16 ASP 4 HA 0.01 0.20 0.46 -0.75 4.63 4.54 1s4jA16 ASP 4 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1s4jA16 ASP 4 HB3 0.01 0.13 0.03 -0.04 2.70 2.83 1s4jA16 ASP 5 H 0.02 -0.19 -0.76 -0.55 8.40 6.93 1s4jA16 ASP 5 HA 0.02 0.27 0.81 -0.75 4.63 4.98 1s4jA16 ASP 5 HB2 0.06 -0.33 0.16 -0.04 2.71 2.56 1s4jA16 ASP 5 HB3 0.05 0.18 -0.00 -0.04 2.70 2.88 1s4jA16 ASP 6 H 0.03 -0.16 0.08 -0.55 8.40 7.80 1s4jA16 ASP 6 HA 0.00 0.24 0.67 -0.75 4.63 4.79 1s4jA16 ASP 6 HB2 0.02 0.18 -0.15 -0.04 2.71 2.73 1s4jA16 ASP 6 HB3 0.02 -0.17 -0.14 -0.04 2.70 2.37 1s4jA16 MET 7 H -0.02 -0.00 0.21 -0.55 8.47 8.12 1s4jA16 MET 7 HA -0.01 0.37 0.88 -0.75 4.52 5.01 1s4jA16 MET 7 HB2 -0.41 -0.10 0.06 -0.04 2.15 1.65 1s4jA16 MET 7 HB3 -0.08 -0.01 0.15 -0.04 2.03 2.04 1s4jA16 MET 7 HG2 -0.15 -0.01 -0.40 -0.04 2.63 2.03 1s4jA16 MET 7 HG3 -0.48 0.07 -0.06 -0.04 2.56 2.05 1s4jA16 MET 7 HE3 -0.02 0.03 0.10 -0.04 2.10 2.17 1s4jA16 GLY 8 H 0.16 0.34 0.13 -0.55 8.43 8.52 1s4jA16 GLY 8 HA2 0.03 -0.26 0.70 -0.51 4.01 3.97 1s4jA16 GLY 8 HA3 0.04 0.23 0.41 -0.51 4.01 4.19 1s4jA16 PHE 9 H 0.13 -0.07 -0.85 -0.55 8.34 6.99 1s4jA16 PHE 9 HA -0.31 0.25 0.67 -0.75 4.62 4.47 1s4jA16 PHE 9 HB2 -1.39 -0.20 0.09 -0.04 3.15 1.60 1s4jA16 PHE 9 HB3 -1.88 0.14 -0.00 -0.04 3.06 1.27 1s4jA16 PHE 9 HD2 -0.38 -0.14 -0.10 -0.04 7.28 6.62 1s4jA16 PHE 9 HE2 -0.05 0.02 -0.02 -0.04 7.38 7.29 1s4jA16 PHE 9 HZ -0.05 0.04 -0.02 -0.04 7.32 7.26 1s4jA16 GLY 10 H -0.18 -0.08 -0.02 -0.55 8.43 7.61 1s4jA16 GLY 10 HA2 0.11 0.03 0.32 -0.51 4.01 3.97 1s4jA16 GLY 10 HA3 0.22 0.21 0.49 -0.51 4.01 4.42 1s4jA16 LEU 11 H 0.14 0.08 0.13 -0.55 8.37 8.17 1s4jA16 LEU 11 HA 0.11 0.01 0.33 -0.75 4.35 4.05 1s4jA16 LEU 11 HB2 0.11 0.19 -0.06 -0.04 1.64 1.84 1s4jA16 LEU 11 HB3 0.06 0.04 0.20 -0.04 1.64 1.90 1s4jA16 LEU 11 HD13 0.08 -0.06 -0.19 -0.04 0.93 0.72 1s4jA16 LEU 11 HD23 0.04 0.02 -0.02 -0.04 0.89 0.88 1s4jA16 LEU 11 HG 0.06 0.02 0.01 -0.04 1.64 1.68 1s4jA16 PHE 12 H 0.36 -0.23 -0.10 -0.55 8.34 7.82 1s4jA16 PHE 12 HA -0.02 0.23 0.53 -0.75 4.62 4.61 1s4jA16 PHE 12 HB2 -0.12 -0.23 0.03 -0.04 3.15 2.80 1s4jA16 PHE 12 HB3 -0.14 0.14 0.06 -0.04 3.06 3.08 1s4jA16 PHE 12 HD2 -0.07 -0.02 -0.37 -0.04 7.28 6.77 1s4jA16 PHE 12 HE2 0.17 0.10 -0.07 -0.04 7.38 7.54 1s4jA16 PHE 12 HZ 0.17 0.06 -0.06 -0.04 7.32 7.44 1s4jA16 ASP 13 H 0.03 0.15 0.04 -0.55 8.40 8.07 1s4jA16 ASP 13 HA 0.02 0.28 0.63 -0.75 4.63 4.80 1s4jA16 ASP 13 HB2 -0.02 0.06 -0.06 -0.04 2.71 2.65 1s4jA16 ASP 13 HB3 -0.02 0.00 0.07 -0.04 2.70 2.70