============================================================================= 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 0.670 0.969 -8.869 -99.200 -91.000 TRP6 2 1.020 -0.155 -0.886 -7.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A13 ILE 2 H 0.09 0.23 0.09 -0.55 8.25 8.11 1jc8A13 ILE 2 HA 0.05 -0.03 0.19 -0.75 4.18 3.64 1jc8A13 ILE 2 HB 0.05 -0.02 0.06 -0.04 1.89 1.95 1jc8A13 ILE 2 HG12 0.04 -0.00 0.02 -0.04 1.49 1.51 1jc8A13 ILE 2 HG13 0.05 -0.02 -0.00 -0.04 1.21 1.19 1jc8A13 ILE 2 HG23 0.09 0.02 0.02 -0.04 0.93 1.02 1jc8A13 ILE 2 HD13 0.08 -0.00 -0.13 -0.04 0.88 0.79 1jc8A13 TRP 3 H 0.25 0.32 0.05 -0.55 7.97 8.05 1jc8A13 TRP 3 HA 0.00 0.09 0.46 -0.75 4.62 4.41 1jc8A13 TRP 3 HB2 0.00 -0.00 0.09 -0.04 3.23 3.28 1jc8A13 TRP 3 HB3 0.00 -0.13 0.08 -0.04 3.23 3.14 1jc8A13 TRP 3 HD1 0.00 0.01 0.04 -0.04 7.22 7.24 1jc8A13 TRP 3 HE1 0.00 0.00 0.01 -0.04 10.20 10.17 1jc8A13 TRP 3 HE3 0.00 -0.13 -0.10 -0.04 7.59 7.32 1jc8A13 TRP 3 HZ2 0.00 -0.00 -0.00 -0.04 7.44 7.39 1jc8A13 TRP 3 HZ3 0.00 0.16 0.08 -0.04 7.13 7.33 1jc8A13 TRP 3 HH2 0.00 0.02 0.02 -0.04 7.19 7.19 1jc8A13 GLY 4 H 0.09 0.09 -0.22 -0.55 8.43 7.84 1jc8A13 GLY 4 HA2 -0.15 0.08 0.22 -0.51 4.01 3.65 1jc8A13 GLY 4 HA3 -0.43 0.09 0.51 -0.51 4.01 3.67 1jc8A13 ASP 5 H -0.29 0.27 0.06 -0.55 8.40 7.89 1jc8A13 ASP 5 HA 0.03 0.14 0.54 -0.75 4.63 4.58 1jc8A13 ASP 5 HB2 -0.05 0.07 -0.23 -0.04 2.71 2.46 1jc8A13 ASP 5 HB3 -0.06 0.05 -0.12 -0.04 2.70 2.53 1jc8A13 SER 6 H 0.07 0.09 -0.08 -0.55 8.46 7.99 1jc8A13 SER 6 HA 0.23 0.13 0.55 -0.75 4.49 4.65 1jc8A13 SER 6 HB2 0.10 0.24 0.14 -0.04 3.95 4.38 1jc8A13 SER 6 HB3 0.06 -0.03 0.15 -0.04 3.93 4.07 1jc8A13 GLY 7 H 0.05 0.05 -0.07 -0.55 8.43 7.92 1jc8A13 GLY 7 HA2 0.03 0.05 0.24 -0.51 4.01 3.82 1jc8A13 GLY 7 HA3 0.05 0.24 0.68 -0.51 4.01 4.47 1jc8A13 LYS 8 H 0.04 0.07 -0.14 -0.55 8.42 7.84 1jc8A13 LYS 8 HA 0.02 0.16 0.52 -0.75 4.32 4.27 1jc8A13 LYS 8 HB2 0.02 -0.08 0.10 -0.04 1.87 1.87 1jc8A13 LYS 8 HB3 0.02 0.04 0.00 -0.04 1.79 1.81 1jc8A13 LYS 8 HG2 0.03 -0.00 -0.02 -0.04 1.46 1.43 1jc8A13 LYS 8 HG3 0.02 0.02 0.01 -0.04 1.46 1.46 1jc8A13 LYS 8 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 1jc8A13 LYS 8 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1jc8A13 LYS 8 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1jc8A13 LYS 8 HE3 0.01 0.00 0.02 -0.04 2.99 2.99 1jc8A13 LEU 9 H 0.02 -0.02 -0.06 -0.55 8.37 7.77 1jc8A13 LEU 9 HA 0.01 0.23 0.64 -0.75 4.35 4.47 1jc8A13 LEU 9 HB2 0.01 0.11 -0.15 -0.04 1.64 1.57 1jc8A13 LEU 9 HB3 0.01 -0.10 0.09 -0.04 1.64 1.60 1jc8A13 LEU 9 HG 0.01 -0.02 -0.12 -0.04 1.64 1.47 1jc8A13 LEU 9 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 1jc8A13 LEU 9 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1jc8A13 ILE 10 H 0.02 0.14 0.09 -0.55 8.25 7.95 1jc8A13 ILE 10 HA 0.02 0.25 0.54 -0.75 4.18 4.23 1jc8A13 ILE 10 HB 0.02 0.01 0.11 -0.04 1.89 1.99 1jc8A13 ILE 10 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.37 1jc8A13 ILE 10 HG13 0.01 0.04 -0.01 -0.04 1.21 1.21 1jc8A13 ILE 10 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 1jc8A13 ILE 10 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 1jc8A13 THR 12 H 0.02 0.15 0.09 -0.55 8.28 7.99 1jc8A13 THR 12 HA 0.02 0.06 0.26 -0.75 4.39 3.98 1jc8A13 THR 12 HB 0.01 0.01 0.10 -0.04 4.32 4.41 1jc8A13 THR 12 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1jc8A13 THR 13 H 0.04 0.21 -0.09 -0.55 8.28 7.89 1jc8A13 THR 13 HA 0.04 0.15 0.76 -0.75 4.39 4.59 1jc8A13 THR 13 HB 0.03 0.00 0.16 -0.04 4.32 4.48 1jc8A13 THR 13 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 1jc8A13 ALA 14 H 0.08 0.36 -0.14 -0.55 8.40 8.15 1jc8A13 ALA 14 HA 0.17 0.24 0.43 -0.75 4.34 4.41 1jc8A13 ALA 14 HB3 0.25 0.03 -0.40 -0.04 1.41 1.25