============================================================================= 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 2.186 1.584 -4.727 -99.200 -91.000 TRP6 2 1.020 1.802 1.719 -2.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A14 ILE 2 H 0.07 -0.02 -0.01 -0.55 8.25 7.74 1jc8A14 ILE 2 HA 0.06 0.01 0.19 -0.75 4.18 3.69 1jc8A14 ILE 2 HB 0.05 0.01 0.05 -0.04 1.89 1.97 1jc8A14 ILE 2 HG12 0.06 0.01 -0.00 -0.04 1.49 1.52 1jc8A14 ILE 2 HG13 0.05 -0.00 -0.01 -0.04 1.21 1.21 1jc8A14 ILE 2 HG23 0.09 -0.00 0.05 -0.04 0.93 1.03 1jc8A14 ILE 2 HD13 0.10 0.01 -0.16 -0.04 0.88 0.79 1jc8A14 TRP 3 H 0.24 0.07 0.05 -0.55 7.97 7.79 1jc8A14 TRP 3 HA 0.00 0.18 0.55 -0.75 4.62 4.60 1jc8A14 TRP 3 HB2 0.00 0.00 0.03 -0.04 3.23 3.23 1jc8A14 TRP 3 HB3 0.00 -0.04 0.04 -0.04 3.23 3.19 1jc8A14 TRP 3 HD1 0.00 0.01 0.00 -0.04 7.22 7.19 1jc8A14 TRP 3 HE1 0.00 0.02 -0.03 -0.04 10.20 10.15 1jc8A14 TRP 3 HE3 0.00 0.01 -0.24 -0.04 7.59 7.31 1jc8A14 TRP 3 HZ2 0.00 0.02 -0.06 -0.04 7.44 7.36 1jc8A14 TRP 3 HZ3 0.00 -0.08 -0.18 -0.04 7.13 6.82 1jc8A14 TRP 3 HH2 0.00 -0.19 0.01 -0.04 7.19 6.97 1jc8A14 GLY 4 H 0.13 0.00 -0.01 -0.55 8.43 8.01 1jc8A14 GLY 4 HA2 -0.07 -0.00 0.30 -0.51 4.01 3.73 1jc8A14 GLY 4 HA3 -0.20 0.16 0.51 -0.51 4.01 3.97 1jc8A14 ASP 5 H -0.64 0.45 0.14 -0.55 8.40 7.80 1jc8A14 ASP 5 HA -0.61 0.10 0.54 -0.75 4.63 3.91 1jc8A14 ASP 5 HB2 -0.19 0.09 -0.24 -0.04 2.71 2.33 1jc8A14 ASP 5 HB3 -0.25 0.04 -0.08 -0.04 2.70 2.37 1jc8A14 SER 6 H -0.28 0.08 -0.02 -0.55 8.46 7.70 1jc8A14 SER 6 HA -0.13 0.17 0.48 -0.75 4.49 4.25 1jc8A14 SER 6 HB2 0.32 -0.01 0.13 -0.04 3.95 4.35 1jc8A14 SER 6 HB3 0.06 -0.07 0.05 -0.04 3.93 3.93 1jc8A14 GLY 7 H -0.11 -0.03 -0.11 -0.55 8.43 7.64 1jc8A14 GLY 7 HA2 -0.07 0.02 0.20 -0.51 4.01 3.64 1jc8A14 GLY 7 HA3 -0.07 0.18 0.43 -0.51 4.01 4.03 1jc8A14 LYS 8 H -0.02 -0.08 -0.09 -0.55 8.42 7.68 1jc8A14 LYS 8 HA -0.00 0.20 0.64 -0.75 4.32 4.40 1jc8A14 LYS 8 HB2 0.02 -0.12 -0.00 -0.04 1.87 1.73 1jc8A14 LYS 8 HB3 0.01 0.02 -0.01 -0.04 1.79 1.78 1jc8A14 LYS 8 HG2 0.01 0.09 0.01 -0.04 1.46 1.53 1jc8A14 LYS 8 HG3 0.02 0.07 -0.50 -0.04 1.46 1.01 1jc8A14 LYS 8 HD2 0.04 -0.04 -0.06 -0.04 1.69 1.58 1jc8A14 LYS 8 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1jc8A14 LYS 8 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1jc8A14 LYS 8 HE3 0.04 0.06 -0.04 -0.04 2.99 3.01 1jc8A14 LEU 9 H 0.01 0.03 0.02 -0.55 8.37 7.89 1jc8A14 LEU 9 HA 0.00 0.17 0.57 -0.75 4.35 4.34 1jc8A14 LEU 9 HB2 0.01 0.15 -0.12 -0.04 1.64 1.64 1jc8A14 LEU 9 HB3 0.02 -0.08 0.06 -0.04 1.64 1.59 1jc8A14 LEU 9 HG 0.01 -0.02 -0.12 -0.04 1.64 1.47 1jc8A14 LEU 9 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1jc8A14 LEU 9 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1jc8A14 ILE 10 H 0.03 0.17 0.09 -0.55 8.25 7.99 1jc8A14 ILE 10 HA 0.03 0.23 0.54 -0.75 4.18 4.23 1jc8A14 ILE 10 HB 0.03 0.05 0.01 -0.04 1.89 1.94 1jc8A14 ILE 10 HG12 0.03 0.03 -0.00 -0.04 1.49 1.51 1jc8A14 ILE 10 HG13 0.03 0.04 -0.04 -0.04 1.21 1.21 1jc8A14 ILE 10 HG23 0.04 0.01 0.03 -0.04 0.93 0.97 1jc8A14 ILE 10 HD13 0.06 -0.00 -0.42 -0.04 0.88 0.48 1jc8A14 THR 12 H 0.08 0.17 0.07 -0.55 8.28 8.06 1jc8A14 THR 12 HA 0.30 -0.00 0.24 -0.75 4.39 4.17 1jc8A14 THR 12 HB 0.10 0.02 0.12 -0.04 4.32 4.52 1jc8A14 THR 12 HG23 0.05 -0.00 0.08 -0.04 1.22 1.31 1jc8A14 THR 13 H 0.47 0.14 0.25 -0.55 8.28 8.59 1jc8A14 THR 13 HA 0.06 0.16 0.72 -0.75 4.39 4.57 1jc8A14 THR 13 HB 0.31 -0.02 0.24 -0.04 4.32 4.81 1jc8A14 THR 13 HG23 0.04 0.00 0.01 -0.04 1.22 1.24 1jc8A14 ALA 14 H -0.05 0.35 -0.19 -0.55 8.40 7.96 1jc8A14 ALA 14 HA -0.37 0.18 0.40 -0.75 4.34 3.79 1jc8A14 ALA 14 HB3 -0.46 0.02 -0.12 -0.04 1.41 0.82