============================================================================= 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 1.649 -1.648 5.585 -99.200 -91.000 PHE 12 1.000 4.940 1.157 3.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA8 GLU 1 HA -0.01 -0.08 0.29 -0.75 4.29 3.73 1s4jA8 GLU 1 HB2 -0.01 0.02 0.05 -0.04 2.09 2.12 1s4jA8 GLU 1 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 1s4jA8 GLU 1 HG2 0.01 -0.03 -0.33 -0.04 2.34 1.96 1s4jA8 GLU 1 HG3 0.02 -0.14 0.05 -0.04 2.34 2.23 1s4jA8 GLU 2 H 0.01 -0.09 0.12 -0.55 8.60 8.10 1s4jA8 GLU 2 HA 0.01 0.29 0.76 -0.75 4.29 4.59 1s4jA8 GLU 2 HB2 0.03 -0.11 0.14 -0.04 2.09 2.10 1s4jA8 GLU 2 HB3 0.03 -0.11 0.01 -0.04 1.99 1.88 1s4jA8 GLU 2 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 1s4jA8 GLU 2 HG3 0.02 0.08 -0.06 -0.04 2.34 2.34 1s4jA8 SER 3 H 0.02 0.35 -0.13 -0.55 8.46 8.15 1s4jA8 SER 3 HA 0.00 -0.12 -0.07 -0.75 4.49 3.56 1s4jA8 SER 3 HB2 0.00 0.09 -0.01 -0.04 3.95 3.99 1s4jA8 SER 3 HB3 0.01 -0.11 -0.24 -0.04 3.93 3.55 1s4jA8 ASP 4 H 0.02 -0.01 -0.96 -0.55 8.40 6.90 1s4jA8 ASP 4 HA 0.01 0.21 0.44 -0.75 4.63 4.53 1s4jA8 ASP 4 HB2 0.01 0.02 0.11 -0.04 2.71 2.82 1s4jA8 ASP 4 HB3 0.01 0.13 0.02 -0.04 2.70 2.83 1s4jA8 ASP 5 H 0.02 -0.18 -0.78 -0.55 8.40 6.92 1s4jA8 ASP 5 HA 0.02 0.31 0.81 -0.75 4.63 5.01 1s4jA8 ASP 5 HB2 0.06 -0.28 0.15 -0.04 2.71 2.60 1s4jA8 ASP 5 HB3 0.05 -0.05 0.03 -0.04 2.70 2.69 1s4jA8 ASP 6 H 0.01 -0.13 0.07 -0.55 8.40 7.80 1s4jA8 ASP 6 HA -0.02 0.31 0.70 -0.75 4.63 4.87 1s4jA8 ASP 6 HB2 -0.07 0.12 -0.06 -0.04 2.71 2.66 1s4jA8 ASP 6 HB3 -0.01 0.12 -0.18 -0.04 2.70 2.59 1s4jA8 MET 7 H -0.08 -0.07 0.21 -0.55 8.47 7.99 1s4jA8 MET 7 HA -0.02 0.37 0.79 -0.75 4.52 4.91 1s4jA8 MET 7 HB2 -0.47 -0.07 0.04 -0.04 2.15 1.62 1s4jA8 MET 7 HB3 0.05 -0.05 0.19 -0.04 2.03 2.19 1s4jA8 MET 7 HG2 -0.21 -0.06 -0.41 -0.04 2.63 1.91 1s4jA8 MET 7 HG3 -0.35 0.06 -0.05 -0.04 2.56 2.19 1s4jA8 MET 7 HE3 0.03 -0.00 0.04 -0.04 2.10 2.13 1s4jA8 GLY 8 H 0.16 0.33 0.13 -0.55 8.43 8.51 1s4jA8 GLY 8 HA2 0.04 -0.36 0.65 -0.51 4.01 3.82 1s4jA8 GLY 8 HA3 0.04 0.23 0.44 -0.51 4.01 4.21 1s4jA8 PHE 9 H 0.18 -0.08 -0.96 -0.55 8.34 6.92 1s4jA8 PHE 9 HA -0.28 0.26 0.64 -0.75 4.62 4.48 1s4jA8 PHE 9 HB2 -1.01 -0.21 0.10 -0.04 3.15 1.98 1s4jA8 PHE 9 HB3 -2.02 0.15 0.05 -0.04 3.06 1.20 1s4jA8 PHE 9 HD2 -0.54 -0.14 -0.11 -0.04 7.28 6.45 1s4jA8 PHE 9 HE2 -0.08 0.03 -0.02 -0.04 7.38 7.27 1s4jA8 PHE 9 HZ -0.07 0.05 -0.02 -0.04 7.32 7.24 1s4jA8 GLY 10 H -0.16 -0.02 -0.04 -0.55 8.43 7.66 1s4jA8 GLY 10 HA2 0.14 0.04 0.36 -0.51 4.01 4.04 1s4jA8 GLY 10 HA3 0.28 0.20 0.40 -0.51 4.01 4.38 1s4jA8 LEU 11 H 0.17 0.07 0.10 -0.55 8.37 8.15 1s4jA8 LEU 11 HA 0.12 -0.05 0.33 -0.75 4.35 4.00 1s4jA8 LEU 11 HB2 0.10 0.23 0.00 -0.04 1.64 1.92 1s4jA8 LEU 11 HB3 0.06 0.04 0.17 -0.04 1.64 1.87 1s4jA8 LEU 11 HD13 0.08 -0.04 -0.18 -0.04 0.93 0.74 1s4jA8 LEU 11 HD23 0.04 0.03 -0.01 -0.04 0.89 0.90 1s4jA8 LEU 11 HG 0.07 -0.04 0.01 -0.04 1.64 1.63 1s4jA8 PHE 12 H 0.36 -0.09 -0.07 -0.55 8.34 7.99 1s4jA8 PHE 12 HA -0.01 0.30 0.61 -0.75 4.62 4.76 1s4jA8 PHE 12 HB2 -0.12 -0.18 0.02 -0.04 3.15 2.83 1s4jA8 PHE 12 HB3 -0.10 0.11 0.11 -0.04 3.06 3.14 1s4jA8 PHE 12 HD2 0.01 -0.09 -0.44 -0.04 7.28 6.72 1s4jA8 PHE 12 HE2 0.20 0.10 -0.05 -0.04 7.38 7.59 1s4jA8 PHE 12 HZ 0.16 0.07 -0.06 -0.04 7.32 7.44 1s4jA8 ASP 13 H 0.10 -0.09 -0.47 -0.55 8.40 7.39 1s4jA8 ASP 13 HA 0.02 0.23 0.47 -0.75 4.63 4.59 1s4jA8 ASP 13 HB2 0.02 -0.14 -0.40 -0.04 2.71 2.15 1s4jA8 ASP 13 HB3 0.03 -0.01 -0.09 -0.04 2.70 2.59