============================================================================= 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. TRP 2 1.040 0.095 -0.118 -5.216 -99.200 -91.000 TRP6 2 1.020 -0.636 1.460 -3.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jd8A20 ILE 2 H 0.12 0.12 0.01 -0.55 8.25 7.95 1jd8A20 ILE 2 HA 0.12 -0.06 0.21 -0.75 4.18 3.70 1jd8A20 ILE 2 HB 0.06 0.00 0.01 -0.04 1.89 1.92 1jd8A20 ILE 2 HG12 0.07 -0.00 0.08 -0.04 1.49 1.59 1jd8A20 ILE 2 HG13 0.05 -0.02 0.03 -0.04 1.21 1.23 1jd8A20 ILE 2 HG23 0.05 -0.01 0.03 -0.04 0.93 0.96 1jd8A20 ILE 2 HD13 0.06 -0.00 0.04 -0.04 0.88 0.94 1jd8A20 TRP 3 H 0.19 0.17 0.11 -0.55 7.97 7.89 1jd8A20 TRP 3 HA 0.00 0.10 0.51 -0.75 4.62 4.47 1jd8A20 TRP 3 HB2 0.00 -0.09 0.14 -0.04 3.23 3.24 1jd8A20 TRP 3 HB3 0.00 0.11 -0.20 -0.04 3.23 3.10 1jd8A20 TRP 3 HD1 0.00 -0.04 -0.11 -0.04 7.22 7.03 1jd8A20 TRP 3 HE1 0.00 -0.20 -0.07 -0.04 10.20 9.89 1jd8A20 TRP 3 HE3 0.00 -0.08 -0.02 -0.04 7.59 7.45 1jd8A20 TRP 3 HZ2 0.00 -0.22 0.06 -0.04 7.44 7.24 1jd8A20 TRP 3 HZ3 0.00 0.09 -0.07 -0.04 7.13 7.10 1jd8A20 TRP 3 HH2 0.00 0.07 -0.13 -0.04 7.19 7.09 1jd8A20 GLY 4 H 0.17 0.10 0.06 -0.55 8.43 8.22 1jd8A20 GLY 4 HA2 -0.26 0.14 0.45 -0.51 4.01 3.83 1jd8A20 GLY 4 HA3 -0.19 0.05 0.27 -0.51 4.01 3.64 1jd8A20 SER 6 H -0.21 0.18 -0.00 -0.55 8.46 7.88 1jd8A20 SER 6 HA 0.04 -0.09 0.23 -0.75 4.49 3.92 1jd8A20 SER 6 HB2 0.10 0.03 0.01 -0.04 3.95 4.04 1jd8A20 SER 6 HB3 0.04 -0.02 0.11 -0.04 3.93 4.01 1jd8A20 GLY 7 H 0.09 0.13 -0.06 -0.55 8.43 8.05 1jd8A20 GLY 7 HA2 0.13 0.13 0.57 -0.51 4.01 4.33 1jd8A20 GLY 7 HA3 0.18 0.02 0.34 -0.51 4.01 4.04 1jd8A20 LYS 8 H 0.08 0.16 -0.03 -0.55 8.42 8.08 1jd8A20 LYS 8 HA 0.03 0.16 0.53 -0.75 4.32 4.29 1jd8A20 LYS 8 HB2 0.04 0.15 -0.12 -0.04 1.87 1.89 1jd8A20 LYS 8 HB3 0.04 -0.12 0.10 -0.04 1.79 1.77 1jd8A20 LYS 8 HG2 0.02 0.00 -0.05 -0.04 1.46 1.39 1jd8A20 LYS 8 HG3 0.02 0.05 0.06 -0.04 1.46 1.55 1jd8A20 LYS 8 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1jd8A20 LYS 8 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1jd8A20 LYS 8 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1jd8A20 LYS 8 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1jd8A20 LEU 9 H 0.03 0.13 0.14 -0.55 8.37 8.12 1jd8A20 LEU 9 HA 0.02 0.20 0.69 -0.75 4.35 4.50 1jd8A20 LEU 9 HB2 0.02 0.00 0.06 -0.04 1.64 1.69 1jd8A20 LEU 9 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 1jd8A20 LEU 9 HG 0.02 -0.05 -0.01 -0.04 1.64 1.55 1jd8A20 LEU 9 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 1jd8A20 LEU 9 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 1jd8A20 ILE 10 H 0.05 0.06 0.00 -0.55 8.25 7.82 1jd8A20 ILE 10 HA 0.03 0.18 0.82 -0.75 4.18 4.44 1jd8A20 ILE 10 HB 0.06 -0.02 -0.01 -0.04 1.89 1.88 1jd8A20 ILE 10 HG12 0.03 -0.07 -0.27 -0.04 1.49 1.13 1jd8A20 ILE 10 HG13 0.03 0.04 -0.05 -0.04 1.21 1.20 1jd8A20 ILE 10 HG23 0.06 0.01 -0.14 -0.04 0.93 0.82 1jd8A20 ILE 10 HD13 0.02 0.04 0.02 -0.04 0.88 0.92 1jd8A20 ASP 11 H 0.01 0.18 0.07 -0.55 8.40 8.11 1jd8A20 ASP 11 HA -0.04 0.06 0.40 -0.75 4.63 4.30 1jd8A20 ASP 11 HB2 -0.06 0.02 0.01 -0.04 2.71 2.64 1jd8A20 ASP 11 HB3 -0.07 0.01 0.06 -0.04 2.70 2.66 1jd8A20 THR 12 H 0.05 0.06 -0.09 -0.55 8.28 7.74 1jd8A20 THR 12 HA 0.26 0.16 0.70 -0.75 4.39 4.76 1jd8A20 THR 12 HB 0.01 0.03 0.01 -0.04 4.32 4.34 1jd8A20 THR 12 HG23 0.05 -0.01 0.08 -0.04 1.22 1.30 1jd8A20 THR 13 H 0.85 0.23 -0.06 -0.55 8.28 8.76 1jd8A20 THR 13 HA 0.12 0.17 0.70 -0.75 4.39 4.63 1jd8A20 THR 13 HB 0.05 0.02 -0.02 -0.04 4.32 4.33 1jd8A20 THR 13 HG23 0.12 -0.01 -0.24 -0.04 1.22 1.04 1jd8A20 ALA 14 H -0.31 0.15 0.02 -0.55 8.40 7.72 1jd8A20 ALA 14 HA -0.32 0.18 0.36 -0.75 4.34 3.81 1jd8A20 ALA 14 HB3 -0.65 0.03 0.05 -0.04 1.41 0.80