============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 3 1.000 18.716 4.939 20.209 -99.200 -91.000 TRP 7 1.040 23.803 6.036 18.964 -99.200 -91.000 TRP6 7 1.020 24.101 4.809 20.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dacP1 THR 18 H 0.03 0.09 0.10 -0.55 8.28 7.96 3dacP1 THR 18 HA 0.07 0.16 0.60 -0.75 4.39 4.47 3dacP1 THR 18 HB 0.04 0.08 0.12 -0.04 4.32 4.51 3dacP1 THR 18 HG23 0.04 -0.03 -0.04 -0.04 1.22 1.15 3dacP1 PHE 19 H 0.20 0.18 0.18 -0.55 8.34 8.35 3dacP1 PHE 19 HA 0.07 0.14 0.35 -0.75 4.62 4.43 3dacP1 PHE 19 HB2 0.02 0.07 0.14 -0.04 3.15 3.33 3dacP1 PHE 19 HB3 -0.00 -0.05 0.15 -0.04 3.06 3.12 3dacP1 PHE 19 HD2 0.01 -0.01 -0.05 -0.04 7.28 7.19 3dacP1 PHE 19 HE2 -0.14 0.03 -0.04 -0.04 7.38 7.20 3dacP1 PHE 19 HZ -1.07 0.04 -0.02 -0.04 7.32 6.23 3dacP1 SER 20 H 0.13 0.07 -0.14 -0.55 8.46 7.96 3dacP1 SER 20 HA -0.12 0.09 0.35 -0.75 4.49 4.07 3dacP1 SER 20 HB2 0.08 0.02 0.08 -0.04 3.95 4.10 3dacP1 SER 20 HB3 0.04 -0.06 0.06 -0.04 3.93 3.93 3dacP1 ASP 21 H 0.00 0.02 -0.26 -0.55 8.40 7.61 3dacP1 ASP 21 HA -0.00 0.04 0.38 -0.75 4.63 4.30 3dacP1 ASP 21 HB2 0.01 0.12 0.14 -0.04 2.71 2.94 3dacP1 ASP 21 HB3 -0.00 0.08 -0.02 -0.04 2.70 2.72 3dacP1 LEU 22 H -0.05 0.45 -0.22 -0.55 8.37 8.01 3dacP1 LEU 22 HA -0.04 0.06 0.38 -0.75 4.35 4.00 3dacP1 LEU 22 HB2 -0.04 0.03 0.11 -0.04 1.64 1.70 3dacP1 LEU 22 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.50 3dacP1 LEU 22 HG 0.01 0.05 -0.13 -0.04 1.64 1.53 3dacP1 LEU 22 HD13 0.07 -0.02 -0.21 -0.04 0.93 0.73 3dacP1 LEU 22 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 3dacP1 TRP 23 H -0.20 0.71 0.03 -0.55 7.97 7.96 3dacP1 TRP 23 HA -0.24 0.02 0.45 -0.75 4.62 4.10 3dacP1 TRP 23 HB2 -1.20 -0.01 0.09 -0.04 3.23 2.08 3dacP1 TRP 23 HB3 -0.42 0.04 0.09 -0.04 3.23 2.91 3dacP1 TRP 23 HD1 -0.07 0.01 -0.16 -0.04 7.22 6.96 3dacP1 TRP 23 HE1 0.01 -0.02 -0.03 -0.04 10.20 10.12 3dacP1 TRP 23 HE3 -0.03 -0.00 0.00 -0.04 7.59 7.52 3dacP1 TRP 23 HZ2 0.05 -0.01 -0.01 -0.04 7.44 7.43 3dacP1 TRP 23 HZ3 0.15 -0.01 -0.01 -0.04 7.13 7.22 3dacP1 TRP 23 HH2 0.07 -0.01 -0.01 -0.04 7.19 7.21 3dacP1 LYS 24 H 0.01 0.42 -0.27 -0.55 8.42 8.02 3dacP1 LYS 24 HA -0.04 0.01 0.44 -0.75 4.32 3.97 3dacP1 LYS 24 HB2 -0.02 0.21 0.11 -0.04 1.87 2.13 3dacP1 LYS 24 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.73 3dacP1 LEU 25 H -0.11 0.36 -0.51 -0.55 8.37 7.56 3dacP1 LEU 25 HA -0.08 0.07 0.57 -0.75 4.35 4.14 3dacP1 LEU 25 HB2 -0.08 0.13 0.05 -0.04 1.64 1.70 3dacP1 LEU 25 HB3 -0.07 -0.09 0.13 -0.04 1.64 1.58 3dacP1 LEU 25 HG -0.05 0.23 0.09 -0.04 1.64 1.87 3dacP1 LEU 25 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 3dacP1 LEU 25 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 3dacP1 LEU 26 H -0.32 0.41 -0.36 -0.55 8.37 7.56 3dacP1 LEU 26 HA -0.23 0.05 0.52 -0.75 4.35 3.93 3dacP1 LEU 26 HB2 -0.74 0.19 0.16 -0.04 1.64 1.21 3dacP1 LEU 26 HB3 -0.47 0.01 -0.11 -0.04 1.64 1.03 3dacP1 LEU 26 HG -0.52 0.00 0.05 -0.04 1.64 1.13 3dacP1 LEU 26 HD13 -1.42 -0.03 0.02 -0.04 0.93 -0.54 3dacP1 LEU 26 HD23 -0.23 0.00 0.03 -0.04 0.89 0.65 3dacP1 PRO 27 HA -0.09 -0.01 0.62 -0.51 4.44 4.45 3dacP1 PRO 27 HB2 -0.07 0.06 0.00 -0.04 2.28 2.23 3dacP1 PRO 27 HB3 -0.06 -0.01 0.12 -0.04 2.02 2.02 3dacP1 PRO 27 HG2 -0.08 -0.00 0.14 -0.04 2.03 2.04 3dacP1 PRO 27 HG3 -0.07 -0.00 0.11 -0.04 2.03 2.03 3dacP1 PRO 27 HD2 -0.14 0.01 0.27 -0.04 3.68 3.78 3dacP1 PRO 27 HD3 -0.10 0.28 0.27 -0.04 3.65 4.06 3dacP1 GLU 28 H -0.08 0.07 0.08 -0.55 8.60 8.13 3dacP1 GLU 28 HA -0.09 0.18 0.39 -0.75 4.29 4.02