============================================================================= 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 -2.967 -4.473 -8.724 -99.200 -91.000 TRP6 2 1.020 -0.646 -4.495 -8.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A8 ILE 2 H -0.21 0.16 0.05 -0.55 8.25 7.70 1jc8A8 ILE 2 HA -0.19 -0.02 0.18 -0.75 4.18 3.40 1jc8A8 ILE 2 HB -0.49 0.01 -0.04 -0.04 1.89 1.33 1jc8A8 ILE 2 HG12 -0.69 -0.08 0.03 -0.04 1.49 0.71 1jc8A8 ILE 2 HG13 -1.59 -0.04 0.03 -0.04 1.21 -0.43 1jc8A8 ILE 2 HG23 -0.24 -0.01 0.03 -0.04 0.93 0.67 1jc8A8 ILE 2 HD13 -0.98 -0.00 -0.02 -0.04 0.88 -0.16 1jc8A8 TRP 3 H -0.32 0.31 0.04 -0.55 7.97 7.45 1jc8A8 TRP 3 HA 0.00 0.12 0.57 -0.75 4.62 4.56 1jc8A8 TRP 3 HB2 0.00 -0.04 0.09 -0.04 3.23 3.24 1jc8A8 TRP 3 HB3 0.00 0.02 0.01 -0.04 3.23 3.22 1jc8A8 TRP 3 HD1 0.00 0.04 -0.02 -0.04 7.22 7.20 1jc8A8 TRP 3 HE1 0.00 0.01 -0.03 -0.04 10.20 10.14 1jc8A8 TRP 3 HE3 0.00 -0.01 0.02 -0.04 7.59 7.55 1jc8A8 TRP 3 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 1jc8A8 TRP 3 HZ3 0.00 -0.04 0.00 -0.04 7.13 7.05 1jc8A8 TRP 3 HH2 0.00 0.00 -0.01 -0.04 7.19 7.15 1jc8A8 GLY 4 H 0.19 0.08 -0.12 -0.55 8.43 8.03 1jc8A8 GLY 4 HA2 0.07 0.13 0.36 -0.51 4.01 4.05 1jc8A8 GLY 4 HA3 0.10 0.02 0.36 -0.51 4.01 3.98 1jc8A8 ASP 5 H 0.08 0.25 0.10 -0.55 8.40 8.28 1jc8A8 ASP 5 HA 0.05 0.15 0.60 -0.75 4.63 4.67 1jc8A8 ASP 5 HB2 0.03 0.08 -0.23 -0.04 2.71 2.55 1jc8A8 ASP 5 HB3 0.03 0.04 -0.11 -0.04 2.70 2.63 1jc8A8 SER 6 H 0.04 0.10 -0.07 -0.55 8.46 7.98 1jc8A8 SER 6 HA 0.06 0.13 0.55 -0.75 4.49 4.48 1jc8A8 SER 6 HB2 0.03 -0.08 0.11 -0.04 3.95 3.97 1jc8A8 SER 6 HB3 0.04 -0.04 0.06 -0.04 3.93 3.95 1jc8A8 GLY 7 H 0.02 0.04 -0.10 -0.55 8.43 7.85 1jc8A8 GLY 7 HA2 0.02 0.06 0.23 -0.51 4.01 3.81 1jc8A8 GLY 7 HA3 0.02 0.23 0.68 -0.51 4.01 4.43 1jc8A8 LYS 8 H 0.02 0.05 -0.12 -0.55 8.42 7.82 1jc8A8 LYS 8 HA 0.01 0.18 0.56 -0.75 4.32 4.32 1jc8A8 LYS 8 HB2 0.01 0.05 0.06 -0.04 1.87 1.94 1jc8A8 LYS 8 HB3 0.01 -0.10 0.13 -0.04 1.79 1.79 1jc8A8 LYS 8 HG2 0.01 0.01 -0.13 -0.04 1.46 1.31 1jc8A8 LYS 8 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1jc8A8 LYS 8 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1jc8A8 LYS 8 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1jc8A8 LYS 8 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1jc8A8 LYS 8 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1jc8A8 LEU 9 H 0.01 -0.02 0.02 -0.55 8.37 7.83 1jc8A8 LEU 9 HA 0.01 0.24 0.73 -0.75 4.35 4.58 1jc8A8 LEU 9 HB2 0.01 -0.09 0.10 -0.04 1.64 1.62 1jc8A8 LEU 9 HB3 0.01 0.04 0.01 -0.04 1.64 1.65 1jc8A8 LEU 9 HG 0.01 -0.01 -0.36 -0.04 1.64 1.23 1jc8A8 LEU 9 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1jc8A8 LEU 9 HD23 0.01 0.03 0.06 -0.04 0.89 0.95 1jc8A8 ILE 10 H 0.01 0.12 0.10 -0.55 8.25 7.93 1jc8A8 ILE 10 HA 0.01 0.22 0.44 -0.75 4.18 4.10 1jc8A8 ILE 10 HB 0.01 0.05 0.05 -0.04 1.89 1.95 1jc8A8 ILE 10 HG12 0.00 0.05 -0.04 -0.04 1.49 1.46 1jc8A8 ILE 10 HG13 0.01 -0.09 -0.24 -0.04 1.21 0.84 1jc8A8 ILE 10 HG23 0.01 0.02 0.10 -0.04 0.93 1.02 1jc8A8 ILE 10 HD13 0.00 0.02 -0.02 -0.04 0.88 0.84 1jc8A8 THR 12 H 0.00 0.17 0.09 -0.55 8.28 7.99 1jc8A8 THR 12 HA -0.00 0.05 0.24 -0.75 4.39 3.93 1jc8A8 THR 12 HB -0.00 0.01 0.11 -0.04 4.32 4.40 1jc8A8 THR 12 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1jc8A8 THR 13 H 0.01 0.25 -0.09 -0.55 8.28 7.90 1jc8A8 THR 13 HA -0.03 0.15 0.76 -0.75 4.39 4.52 1jc8A8 THR 13 HB 0.01 -0.01 0.11 -0.04 4.32 4.38 1jc8A8 THR 13 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 1jc8A8 ALA 14 H -0.03 0.26 -0.16 -0.55 8.40 7.91 1jc8A8 ALA 14 HA 0.12 0.23 0.45 -0.75 4.34 4.38 1jc8A8 ALA 14 HB3 0.12 0.05 -0.31 -0.04 1.41 1.23