============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 6 1.000 -10.576 44.566 2.166 -99.200 -91.000 TRP 9 1.040 -7.610 53.739 2.524 -99.200 -91.000 TRP6 9 1.020 -5.376 53.169 2.026 -99.200 -91.000 TYR 10 0.840 -4.493 60.608 7.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bj4D1 LEU 1 HA 0.04 -0.08 0.23 -0.75 4.35 3.78 2bj4D1 LEU 1 HB2 0.05 -0.01 0.05 -0.04 1.64 1.70 2bj4D1 LEU 1 HB3 0.09 -0.03 0.03 -0.04 1.64 1.69 2bj4D1 LEU 1 HG 0.31 0.02 -0.12 -0.04 1.64 1.81 2bj4D1 LEU 1 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 2bj4D1 LEU 1 HD23 0.18 -0.00 -0.03 -0.04 0.89 0.99 2bj4D1 THR 2 H 0.08 0.14 0.14 -0.55 8.28 8.09 2bj4D1 THR 2 HA 0.09 0.22 0.55 -0.75 4.39 4.49 2bj4D1 THR 2 HB 0.06 -0.07 0.20 -0.04 4.32 4.47 2bj4D1 THR 2 HG23 0.02 0.05 -0.14 -0.04 1.22 1.11 2bj4D1 SER 3 H 0.13 0.20 0.14 -0.55 8.46 8.38 2bj4D1 SER 3 HA 0.28 0.09 0.36 -0.75 4.49 4.47 2bj4D1 SER 3 HB2 0.31 0.07 0.07 -0.04 3.95 4.35 2bj4D1 SER 3 HB3 0.15 0.02 0.13 -0.04 3.93 4.19 2bj4D1 ARG 4 H 0.06 -0.01 -0.37 -0.55 8.46 7.59 2bj4D1 ARG 4 HA -0.58 0.15 0.37 -0.75 4.34 3.53 2bj4D1 ARG 4 HB2 -0.22 -0.03 0.00 -0.04 1.90 1.61 2bj4D1 ARG 4 HB3 -0.60 0.06 0.06 -0.04 1.80 1.27 2bj4D1 ARG 4 HG2 -1.04 0.05 -0.00 -0.04 1.67 0.63 2bj4D1 ARG 4 HG3 -0.15 -0.12 0.01 -0.04 1.67 1.37 2bj4D1 ARG 4 HD2 -0.13 -0.01 -0.00 -0.04 3.22 3.04 2bj4D1 ARG 4 HD3 -0.16 0.00 -0.00 -0.04 3.22 3.02 2bj4D1 ASP 5 H 0.10 0.40 -0.29 -0.55 8.40 8.05 2bj4D1 ASP 5 HA -0.11 0.15 0.74 -0.75 4.63 4.65 2bj4D1 ASP 5 HB2 -0.15 0.06 0.06 -0.04 2.71 2.63 2bj4D1 ASP 5 HB3 -0.24 -0.02 0.16 -0.04 2.70 2.57 2bj4D1 PHE 6 H 0.41 0.54 -0.23 -0.55 8.34 8.51 2bj4D1 PHE 6 HA 0.10 0.09 0.86 -0.75 4.62 4.92 2bj4D1 PHE 6 HB2 0.14 0.06 0.10 -0.04 3.15 3.41 2bj4D1 PHE 6 HB3 0.08 -0.07 0.05 -0.04 3.06 3.08 2bj4D1 PHE 6 HD2 0.06 0.01 -0.07 -0.04 7.28 7.24 2bj4D1 PHE 6 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.25 2bj4D1 PHE 6 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 2bj4D1 GLY 7 H 0.18 0.06 0.10 -0.55 8.43 8.22 2bj4D1 GLY 7 HA2 0.07 -0.03 0.32 -0.51 4.01 3.86 2bj4D1 GLY 7 HA3 0.05 0.04 0.19 -0.51 4.01 3.78 2bj4D1 SER 8 H -0.13 0.09 0.17 -0.55 8.46 8.04 2bj4D1 SER 8 HA 0.12 0.19 0.77 -0.75 4.49 4.82 2bj4D1 SER 8 HB2 -0.03 -0.02 0.01 -0.04 3.95 3.87 2bj4D1 SER 8 HB3 -0.14 -0.04 0.08 -0.04 3.93 3.79 2bj4D1 TRP 9 H 0.20 0.26 0.17 -0.55 7.97 8.06 2bj4D1 TRP 9 HA -0.08 0.08 0.79 -0.75 4.62 4.66 2bj4D1 TRP 9 HB2 -0.00 0.09 0.04 -0.04 3.23 3.32 2bj4D1 TRP 9 HB3 0.02 -0.07 0.03 -0.04 3.23 3.17 2bj4D1 TRP 9 HD1 -0.01 0.08 -0.29 -0.04 7.22 6.96 2bj4D1 TRP 9 HE1 0.04 0.59 -0.04 -0.04 10.20 10.74 2bj4D1 TRP 9 HE3 0.03 -0.09 0.03 -0.04 7.59 7.52 2bj4D1 TRP 9 HZ2 0.05 0.11 -0.42 -0.04 7.44 7.13 2bj4D1 TRP 9 HZ3 0.03 -0.05 -0.01 -0.04 7.13 7.06 2bj4D1 TRP 9 HH2 0.03 -0.09 -0.09 -0.04 7.19 6.99 2bj4D1 TYR 10 H 0.09 0.13 0.13 -0.55 8.29 8.09 2bj4D1 TYR 10 HA 0.06 0.08 0.45 -0.75 4.56 4.40 2bj4D1 TYR 10 HB2 0.08 -0.05 0.10 -0.04 3.06 3.15 2bj4D1 TYR 10 HB3 0.05 0.02 -0.02 -0.04 2.98 2.99 2bj4D1 TYR 10 HD2 0.02 0.01 0.05 -0.04 7.15 7.18 2bj4D1 TYR 10 HE2 -0.02 0.00 0.00 -0.04 6.85 6.80 2bj4D1 ALA 11 H 0.30 0.03 -0.24 -0.55 8.40 7.95 2bj4D1 ALA 11 HA 0.13 0.21 0.16 -0.75 4.34 4.09 2bj4D1 ALA 11 HB3 0.10 0.04 -0.03 -0.04 1.41 1.48