============================================================================= 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 2.268 9.211 -5.483 -99.200 -91.000 TRP6 2 1.020 3.929 10.871 -5.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A4 ILE 2 H -0.03 0.04 0.01 -0.55 8.25 7.73 1jc8A4 ILE 2 HA -0.18 -0.01 0.17 -0.75 4.18 3.40 1jc8A4 ILE 2 HB -0.54 0.00 -0.05 -0.04 1.89 1.26 1jc8A4 ILE 2 HG12 -0.11 0.04 0.04 -0.04 1.49 1.42 1jc8A4 ILE 2 HG13 -0.36 -0.15 0.05 -0.04 1.21 0.70 1jc8A4 ILE 2 HG23 -0.16 0.00 0.01 -0.04 0.93 0.74 1jc8A4 ILE 2 HD13 -0.28 0.00 -0.01 -0.04 0.88 0.55 1jc8A4 TRP 3 H -0.01 0.04 0.04 -0.55 7.97 7.49 1jc8A4 TRP 3 HA 0.00 0.16 0.61 -0.75 4.62 4.64 1jc8A4 TRP 3 HB2 0.00 -0.07 0.13 -0.04 3.23 3.25 1jc8A4 TRP 3 HB3 0.00 0.03 0.02 -0.04 3.23 3.24 1jc8A4 TRP 3 HD1 0.00 0.00 0.03 -0.04 7.22 7.21 1jc8A4 TRP 3 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 1jc8A4 TRP 3 HE3 0.00 0.03 0.03 -0.04 7.59 7.61 1jc8A4 TRP 3 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 1jc8A4 TRP 3 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.09 1jc8A4 TRP 3 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 1jc8A4 GLY 4 H 0.20 0.05 -0.02 -0.55 8.43 8.11 1jc8A4 GLY 4 HA2 0.08 0.21 0.68 -0.51 4.01 4.48 1jc8A4 GLY 4 HA3 0.10 -0.04 0.32 -0.51 4.01 3.87 1jc8A4 ASP 5 H 0.07 0.07 0.10 -0.55 8.40 8.09 1jc8A4 ASP 5 HA 0.03 0.13 0.51 -0.75 4.63 4.55 1jc8A4 ASP 5 HB2 0.03 0.05 0.05 -0.04 2.71 2.80 1jc8A4 ASP 5 HB3 0.04 0.03 0.01 -0.04 2.70 2.73 1jc8A4 SER 6 H 0.02 0.07 -0.04 -0.55 8.46 7.97 1jc8A4 SER 6 HA 0.02 0.15 0.43 -0.75 4.49 4.33 1jc8A4 SER 6 HB2 0.01 0.06 0.02 -0.04 3.95 3.99 1jc8A4 SER 6 HB3 0.01 -0.06 0.04 -0.04 3.93 3.88 1jc8A4 GLY 7 H 0.02 -0.03 -0.08 -0.55 8.43 7.80 1jc8A4 GLY 7 HA2 0.02 0.01 0.21 -0.51 4.01 3.74 1jc8A4 GLY 7 HA3 0.03 0.18 0.50 -0.51 4.01 4.21 1jc8A4 LYS 8 H 0.01 -0.03 -0.08 -0.55 8.42 7.77 1jc8A4 LYS 8 HA 0.01 0.16 0.50 -0.75 4.32 4.23 1jc8A4 LYS 8 HB2 0.01 0.20 -0.20 -0.04 1.87 1.84 1jc8A4 LYS 8 HB3 0.01 -0.13 -0.04 -0.04 1.79 1.59 1jc8A4 LYS 8 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.26 1jc8A4 LYS 8 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 1jc8A4 LYS 8 HD2 0.00 0.05 -0.03 -0.04 1.69 1.68 1jc8A4 LYS 8 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.57 1jc8A4 LYS 8 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1jc8A4 LYS 8 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1jc8A4 LEU 9 H 0.01 0.08 0.04 -0.55 8.37 7.94 1jc8A4 LEU 9 HA 0.01 0.20 0.69 -0.75 4.35 4.48 1jc8A4 LEU 9 HB2 0.00 0.11 -0.12 -0.04 1.64 1.59 1jc8A4 LEU 9 HB3 0.00 -0.07 0.10 -0.04 1.64 1.63 1jc8A4 LEU 9 HG 0.00 -0.01 -0.10 -0.04 1.64 1.48 1jc8A4 LEU 9 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 1jc8A4 LEU 9 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1jc8A4 ILE 10 H 0.01 0.16 0.10 -0.55 8.25 7.97 1jc8A4 ILE 10 HA 0.01 0.25 0.59 -0.75 4.18 4.26 1jc8A4 ILE 10 HB 0.00 0.05 0.02 -0.04 1.89 1.93 1jc8A4 ILE 10 HG12 0.00 0.07 -0.02 -0.04 1.49 1.49 1jc8A4 ILE 10 HG13 0.00 -0.12 -0.16 -0.04 1.21 0.89 1jc8A4 ILE 10 HG23 0.00 0.02 0.02 -0.04 0.93 0.93 1jc8A4 ILE 10 HD13 0.00 0.03 0.05 -0.04 0.88 0.91 1jc8A4 THR 12 H 0.01 0.11 0.08 -0.55 8.28 7.93 1jc8A4 THR 12 HA 0.01 -0.02 0.26 -0.75 4.39 3.88 1jc8A4 THR 12 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 1jc8A4 THR 12 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 1jc8A4 THR 13 H 0.01 0.14 0.07 -0.55 8.28 7.95 1jc8A4 THR 13 HA -0.00 0.14 0.68 -0.75 4.39 4.46 1jc8A4 THR 13 HB 0.01 0.15 0.20 -0.04 4.32 4.63 1jc8A4 THR 13 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1jc8A4 ALA 14 H -0.00 0.33 -0.13 -0.55 8.40 8.06 1jc8A4 ALA 14 HA -0.00 0.17 0.39 -0.75 4.34 4.14 1jc8A4 ALA 14 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37