============================================================================= 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 -4.967 -5.179 -7.468 -99.200 -91.000 TRP6 2 1.020 -2.613 -5.212 -7.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A9 ILE 2 H -0.15 -0.10 0.01 -0.55 8.25 7.45 1jc8A9 ILE 2 HA -0.20 0.00 0.16 -0.75 4.18 3.39 1jc8A9 ILE 2 HB -0.49 0.01 -0.04 -0.04 1.89 1.32 1jc8A9 ILE 2 HG12 -0.84 0.04 0.03 -0.04 1.49 0.68 1jc8A9 ILE 2 HG13 -1.91 -0.08 -0.03 -0.04 1.21 -0.85 1jc8A9 ILE 2 HG23 -0.24 0.02 0.01 -0.04 0.93 0.68 1jc8A9 ILE 2 HD13 -0.90 0.00 -0.02 -0.04 0.88 -0.08 1jc8A9 TRP 3 H -0.21 -0.03 0.01 -0.55 7.97 7.20 1jc8A9 TRP 3 HA 0.00 0.16 0.55 -0.75 4.62 4.57 1jc8A9 TRP 3 HB2 0.00 -0.07 0.10 -0.04 3.23 3.21 1jc8A9 TRP 3 HB3 0.00 0.06 0.01 -0.04 3.23 3.26 1jc8A9 TRP 3 HD1 0.00 0.05 -0.01 -0.04 7.22 7.22 1jc8A9 TRP 3 HE1 0.00 0.02 -0.02 -0.04 10.20 10.16 1jc8A9 TRP 3 HE3 0.00 -0.03 0.03 -0.04 7.59 7.54 1jc8A9 TRP 3 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.42 1jc8A9 TRP 3 HZ3 0.00 -0.05 0.02 -0.04 7.13 7.07 1jc8A9 TRP 3 HH2 0.00 0.02 0.00 -0.04 7.19 7.17 1jc8A9 GLY 4 H 0.23 -0.02 -0.11 -0.55 8.43 7.98 1jc8A9 GLY 4 HA2 0.07 0.17 0.48 -0.51 4.01 4.23 1jc8A9 GLY 4 HA3 0.10 0.03 0.31 -0.51 4.01 3.94 1jc8A9 ASP 5 H 0.09 0.25 0.12 -0.55 8.40 8.31 1jc8A9 ASP 5 HA 0.05 0.14 0.58 -0.75 4.63 4.65 1jc8A9 ASP 5 HB2 0.03 0.11 -0.22 -0.04 2.71 2.59 1jc8A9 ASP 5 HB3 0.04 0.04 -0.09 -0.04 2.70 2.64 1jc8A9 SER 6 H 0.04 0.10 -0.04 -0.55 8.46 8.02 1jc8A9 SER 6 HA 0.06 0.13 0.46 -0.75 4.49 4.39 1jc8A9 SER 6 HB2 0.03 -0.07 0.08 -0.04 3.95 3.95 1jc8A9 SER 6 HB3 0.04 0.03 0.02 -0.04 3.93 3.98 1jc8A9 GLY 7 H 0.03 -0.03 -0.07 -0.55 8.43 7.80 1jc8A9 GLY 7 HA2 0.02 0.02 0.21 -0.51 4.01 3.74 1jc8A9 GLY 7 HA3 0.02 0.18 0.52 -0.51 4.01 4.22 1jc8A9 LYS 8 H 0.01 -0.03 -0.09 -0.55 8.42 7.76 1jc8A9 LYS 8 HA 0.01 0.16 0.50 -0.75 4.32 4.23 1jc8A9 LYS 8 HB2 0.01 0.21 -0.18 -0.04 1.87 1.86 1jc8A9 LYS 8 HB3 0.01 -0.14 -0.01 -0.04 1.79 1.60 1jc8A9 LYS 8 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.28 1jc8A9 LYS 8 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1jc8A9 LYS 8 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 1jc8A9 LYS 8 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1jc8A9 LYS 8 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 1jc8A9 LYS 8 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.91 1jc8A9 LEU 9 H 0.01 0.08 0.05 -0.55 8.37 7.96 1jc8A9 LEU 9 HA 0.01 0.21 0.75 -0.75 4.35 4.56 1jc8A9 LEU 9 HB2 0.01 -0.07 0.12 -0.04 1.64 1.65 1jc8A9 LEU 9 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 1jc8A9 LEU 9 HG 0.01 -0.02 -0.33 -0.04 1.64 1.26 1jc8A9 LEU 9 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1jc8A9 LEU 9 HD23 0.01 0.03 0.06 -0.04 0.89 0.95 1jc8A9 ILE 10 H 0.01 0.14 0.10 -0.55 8.25 7.96 1jc8A9 ILE 10 HA 0.01 0.24 0.54 -0.75 4.18 4.22 1jc8A9 ILE 10 HB 0.01 0.05 0.01 -0.04 1.89 1.92 1jc8A9 ILE 10 HG12 0.01 0.06 -0.09 -0.04 1.49 1.43 1jc8A9 ILE 10 HG13 0.01 -0.05 -0.37 -0.04 1.21 0.76 1jc8A9 ILE 10 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 1jc8A9 ILE 10 HD13 0.00 0.02 0.01 -0.04 0.88 0.88 1jc8A9 THR 12 H 0.01 0.17 0.06 -0.55 8.28 7.98 1jc8A9 THR 12 HA 0.01 -0.00 0.23 -0.75 4.39 3.87 1jc8A9 THR 12 HB 0.00 0.02 0.12 -0.04 4.32 4.42 1jc8A9 THR 12 HG23 -0.00 -0.01 0.07 -0.04 1.22 1.24 1jc8A9 THR 13 H 0.03 0.15 0.24 -0.55 8.28 8.15 1jc8A9 THR 13 HA 0.01 0.15 0.66 -0.75 4.39 4.46 1jc8A9 THR 13 HB 0.03 0.03 0.14 -0.04 4.32 4.48 1jc8A9 THR 13 HG23 0.02 0.00 -0.00 -0.04 1.22 1.20 1jc8A9 ALA 14 H -0.00 0.30 -0.09 -0.55 8.40 8.07 1jc8A9 ALA 14 HA 0.14 0.21 0.36 -0.75 4.34 4.29 1jc8A9 ALA 14 HB3 0.22 -0.00 -0.11 -0.04 1.41 1.48