============================================================================= 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 0.770 -5.140 -5.536 -99.200 -91.000 TRP6 2 1.020 0.232 -3.339 -4.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jd8A17 ILE 2 H 0.10 0.11 0.09 -0.55 8.25 8.00 1jd8A17 ILE 2 HA 0.03 -0.07 0.22 -0.75 4.18 3.60 1jd8A17 ILE 2 HB 0.05 -0.01 0.02 -0.04 1.89 1.91 1jd8A17 ILE 2 HG12 0.03 -0.00 0.04 -0.04 1.49 1.52 1jd8A17 ILE 2 HG13 0.01 -0.00 0.01 -0.04 1.21 1.19 1jd8A17 ILE 2 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.79 1jd8A17 ILE 2 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.86 1jd8A17 TRP 3 H -0.11 0.20 0.13 -0.55 7.97 7.65 1jd8A17 TRP 3 HA 0.00 0.13 0.56 -0.75 4.62 4.55 1jd8A17 TRP 3 HB2 0.00 -0.01 0.11 -0.04 3.23 3.29 1jd8A17 TRP 3 HB3 0.00 0.13 -0.09 -0.04 3.23 3.23 1jd8A17 TRP 3 HD1 0.00 0.01 -0.18 -0.04 7.22 7.02 1jd8A17 TRP 3 HE1 0.00 0.00 -0.06 -0.04 10.20 10.10 1jd8A17 TRP 3 HE3 0.00 0.10 -0.10 -0.04 7.59 7.55 1jd8A17 TRP 3 HZ2 0.00 -0.02 -0.09 -0.04 7.44 7.29 1jd8A17 TRP 3 HZ3 0.00 0.20 -0.17 -0.04 7.13 7.12 1jd8A17 TRP 3 HH2 0.00 -0.12 -0.39 -0.04 7.19 6.64 1jd8A17 GLY 4 H 0.33 0.17 0.09 -0.55 8.43 8.47 1jd8A17 GLY 4 HA2 -0.06 0.13 0.37 -0.51 4.01 3.93 1jd8A17 GLY 4 HA3 0.08 0.06 0.23 -0.51 4.01 3.87 1jd8A17 SER 6 H 0.09 0.36 0.14 -0.55 8.46 8.50 1jd8A17 SER 6 HA 0.00 -0.13 0.25 -0.75 4.49 3.86 1jd8A17 SER 6 HB2 0.00 -0.06 -0.04 -0.04 3.95 3.81 1jd8A17 SER 6 HB3 0.04 0.03 -0.17 -0.04 3.93 3.78 1jd8A17 GLY 7 H 0.02 0.12 -0.06 -0.55 8.43 7.96 1jd8A17 GLY 7 HA2 0.03 0.07 0.40 -0.51 4.01 3.99 1jd8A17 GLY 7 HA3 0.04 0.10 0.39 -0.51 4.01 4.03 1jd8A17 LYS 8 H 0.02 0.25 -0.09 -0.55 8.42 8.05 1jd8A17 LYS 8 HA 0.01 0.13 0.47 -0.75 4.32 4.18 1jd8A17 LYS 8 HB2 0.01 0.18 -0.06 -0.04 1.87 1.96 1jd8A17 LYS 8 HB3 0.01 -0.13 0.09 -0.04 1.79 1.72 1jd8A17 LYS 8 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.37 1jd8A17 LYS 8 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 1jd8A17 LYS 8 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 1jd8A17 LYS 8 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 1jd8A17 LYS 8 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1jd8A17 LYS 8 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1jd8A17 LEU 9 H 0.02 0.11 0.14 -0.55 8.37 8.08 1jd8A17 LEU 9 HA 0.01 0.18 0.69 -0.75 4.35 4.48 1jd8A17 LEU 9 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 1jd8A17 LEU 9 HB3 0.01 -0.01 0.12 -0.04 1.64 1.71 1jd8A17 LEU 9 HG 0.01 -0.00 -0.10 -0.04 1.64 1.51 1jd8A17 LEU 9 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 1jd8A17 LEU 9 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1jd8A17 ILE 10 H 0.03 0.04 0.04 -0.55 8.25 7.81 1jd8A17 ILE 10 HA 0.04 0.16 0.79 -0.75 4.18 4.42 1jd8A17 ILE 10 HB 0.05 -0.04 0.05 -0.04 1.89 1.91 1jd8A17 ILE 10 HG12 0.03 -0.08 0.05 -0.04 1.49 1.45 1jd8A17 ILE 10 HG13 0.05 0.07 -0.10 -0.04 1.21 1.19 1jd8A17 ILE 10 HG23 0.03 0.01 -0.05 -0.04 0.93 0.88 1jd8A17 ILE 10 HD13 0.03 0.01 0.02 -0.04 0.88 0.89 1jd8A17 ASP 11 H 0.07 0.13 0.08 -0.55 8.40 8.14 1jd8A17 ASP 11 HA 0.06 0.09 0.31 -0.75 4.63 4.34 1jd8A17 ASP 11 HB2 0.01 0.04 0.03 -0.04 2.71 2.75 1jd8A17 ASP 11 HB3 0.13 -0.03 0.07 -0.04 2.70 2.82 1jd8A17 THR 12 H 0.20 0.00 -0.08 -0.55 8.28 7.85 1jd8A17 THR 12 HA 0.32 0.12 0.48 -0.75 4.39 4.56 1jd8A17 THR 12 HB 0.15 0.01 0.01 -0.04 4.32 4.45 1jd8A17 THR 12 HG23 0.04 -0.01 0.01 -0.04 1.22 1.22 1jd8A17 THR 13 H 0.11 0.24 0.07 -0.55 8.28 8.16 1jd8A17 THR 13 HA 0.03 0.04 0.72 -0.75 4.39 4.43 1jd8A17 THR 13 HB 0.04 -0.04 0.07 -0.04 4.32 4.35 1jd8A17 THR 13 HG23 0.06 0.00 -0.15 -0.04 1.22 1.09 1jd8A17 ALA 14 H -0.01 0.14 -0.07 -0.55 8.40 7.92 1jd8A17 ALA 14 HA -0.03 0.19 0.47 -0.75 4.34 4.21 1jd8A17 ALA 14 HB3 -0.05 0.01 0.02 -0.04 1.41 1.36