============================================================================= 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 1.872 -1.940 5.180 -99.200 -91.000 PHE 12 1.000 4.893 1.262 2.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4jA5 GLU 1 HA -0.01 -0.09 0.30 -0.75 4.29 3.72 1s4jA5 GLU 1 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 1s4jA5 GLU 1 HB3 -0.00 0.05 0.00 -0.04 1.99 2.00 1s4jA5 GLU 1 HG2 0.01 -0.00 -0.34 -0.04 2.34 1.96 1s4jA5 GLU 1 HG3 0.01 -0.13 0.02 -0.04 2.34 2.20 1s4jA5 GLU 2 H 0.01 -0.08 0.13 -0.55 8.60 8.11 1s4jA5 GLU 2 HA 0.01 0.28 0.75 -0.75 4.29 4.57 1s4jA5 GLU 2 HB2 0.02 -0.11 0.13 -0.04 2.09 2.09 1s4jA5 GLU 2 HB3 0.02 -0.10 0.02 -0.04 1.99 1.89 1s4jA5 GLU 2 HG2 0.03 -0.03 -0.07 -0.04 2.34 2.24 1s4jA5 GLU 2 HG3 0.01 0.08 -0.06 -0.04 2.34 2.33 1s4jA5 SER 3 H 0.02 0.34 -0.12 -0.55 8.46 8.16 1s4jA5 SER 3 HA 0.01 -0.10 -0.07 -0.75 4.49 3.57 1s4jA5 SER 3 HB2 0.00 0.09 -0.01 -0.04 3.95 4.00 1s4jA5 SER 3 HB3 0.01 -0.12 -0.24 -0.04 3.93 3.55 1s4jA5 ASP 4 H 0.02 -0.02 -0.98 -0.55 8.40 6.88 1s4jA5 ASP 4 HA 0.01 0.19 0.45 -0.75 4.63 4.53 1s4jA5 ASP 4 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1s4jA5 ASP 4 HB3 0.01 0.12 0.03 -0.04 2.70 2.82 1s4jA5 ASP 5 H 0.02 -0.20 -0.77 -0.55 8.40 6.91 1s4jA5 ASP 5 HA 0.02 0.28 0.81 -0.75 4.63 4.99 1s4jA5 ASP 5 HB2 0.05 -0.33 0.16 -0.04 2.71 2.55 1s4jA5 ASP 5 HB3 0.05 0.15 0.03 -0.04 2.70 2.88 1s4jA5 ASP 6 H 0.01 -0.16 0.09 -0.55 8.40 7.79 1s4jA5 ASP 6 HA -0.01 0.28 0.72 -0.75 4.63 4.86 1s4jA5 ASP 6 HB2 -0.05 0.04 -0.04 -0.04 2.71 2.61 1s4jA5 ASP 6 HB3 -0.00 0.23 -0.11 -0.04 2.70 2.78 1s4jA5 MET 7 H -0.06 -0.03 0.23 -0.55 8.47 8.07 1s4jA5 MET 7 HA -0.01 0.36 0.80 -0.75 4.52 4.92 1s4jA5 MET 7 HB2 -0.44 -0.09 0.05 -0.04 2.15 1.63 1s4jA5 MET 7 HB3 0.05 -0.05 0.19 -0.04 2.03 2.18 1s4jA5 MET 7 HG2 -0.20 -0.04 -0.40 -0.04 2.63 1.95 1s4jA5 MET 7 HG3 -0.36 0.04 -0.05 -0.04 2.56 2.15 1s4jA5 MET 7 HE3 0.03 -0.01 0.04 -0.04 2.10 2.12 1s4jA5 GLY 8 H 0.16 0.32 0.13 -0.55 8.43 8.50 1s4jA5 GLY 8 HA2 0.03 -0.33 0.66 -0.51 4.01 3.86 1s4jA5 GLY 8 HA3 0.04 0.23 0.44 -0.51 4.01 4.20 1s4jA5 PHE 9 H 0.18 -0.07 -0.94 -0.55 8.34 6.95 1s4jA5 PHE 9 HA -0.31 0.25 0.65 -0.75 4.62 4.45 1s4jA5 PHE 9 HB2 -0.98 -0.21 0.10 -0.04 3.15 2.02 1s4jA5 PHE 9 HB3 -2.13 0.14 0.04 -0.04 3.06 1.06 1s4jA5 PHE 9 HD2 -0.53 -0.14 -0.10 -0.04 7.28 6.47 1s4jA5 PHE 9 HE2 -0.06 0.03 -0.02 -0.04 7.38 7.28 1s4jA5 PHE 9 HZ -0.06 0.05 -0.02 -0.04 7.32 7.25 1s4jA5 GLY 10 H -0.18 -0.04 -0.02 -0.55 8.43 7.64 1s4jA5 GLY 10 HA2 0.13 0.04 0.35 -0.51 4.01 4.02 1s4jA5 GLY 10 HA3 0.25 0.19 0.43 -0.51 4.01 4.37 1s4jA5 LEU 11 H 0.15 0.06 0.11 -0.55 8.37 8.15 1s4jA5 LEU 11 HA 0.12 0.03 0.32 -0.75 4.35 4.06 1s4jA5 LEU 11 HB2 0.11 0.18 -0.06 -0.04 1.64 1.82 1s4jA5 LEU 11 HB3 0.06 0.05 0.19 -0.04 1.64 1.90 1s4jA5 LEU 11 HD13 0.08 -0.05 -0.12 -0.04 0.93 0.80 1s4jA5 LEU 11 HD23 0.04 0.02 -0.02 -0.04 0.89 0.88 1s4jA5 LEU 11 HG 0.06 0.02 0.01 -0.04 1.64 1.69 1s4jA5 PHE 12 H 0.36 -0.20 -0.09 -0.55 8.34 7.86 1s4jA5 PHE 12 HA -0.01 0.24 0.57 -0.75 4.62 4.67 1s4jA5 PHE 12 HB2 -0.13 -0.14 0.01 -0.04 3.15 2.85 1s4jA5 PHE 12 HB3 -0.11 -0.02 0.06 -0.04 3.06 2.95 1s4jA5 PHE 12 HD2 0.02 -0.06 -0.40 -0.04 7.28 6.79 1s4jA5 PHE 12 HE2 0.20 0.11 -0.06 -0.04 7.38 7.59 1s4jA5 PHE 12 HZ 0.14 0.07 -0.06 -0.04 7.32 7.43 1s4jA5 ASP 13 H 0.05 0.12 0.04 -0.55 8.40 8.05 1s4jA5 ASP 13 HA 0.02 0.27 0.66 -0.75 4.63 4.82 1s4jA5 ASP 13 HB2 -0.01 0.06 -0.09 -0.04 2.71 2.63 1s4jA5 ASP 13 HB3 -0.02 0.00 0.06 -0.04 2.70 2.71