============================================================================= 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 2.623 0.577 -4.390 -99.200 -91.000 TRP6 2 1.020 0.526 0.667 -3.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A18 ILE 2 H 0.09 -0.03 0.08 -0.55 8.25 7.85 1jc8A18 ILE 2 HA 0.06 0.01 0.19 -0.75 4.18 3.68 1jc8A18 ILE 2 HB 0.08 0.03 -0.04 -0.04 1.89 1.92 1jc8A18 ILE 2 HG12 0.11 -0.04 -0.01 -0.04 1.49 1.52 1jc8A18 ILE 2 HG13 0.05 0.02 -0.01 -0.04 1.21 1.23 1jc8A18 ILE 2 HG23 0.04 0.00 0.02 -0.04 0.93 0.95 1jc8A18 ILE 2 HD13 0.05 -0.00 0.03 -0.04 0.88 0.92 1jc8A18 TRP 3 H 0.25 0.01 0.06 -0.55 7.97 7.74 1jc8A18 TRP 3 HA 0.00 0.17 0.55 -0.75 4.62 4.59 1jc8A18 TRP 3 HB2 0.00 -0.00 0.05 -0.04 3.23 3.23 1jc8A18 TRP 3 HB3 0.00 -0.04 0.06 -0.04 3.23 3.21 1jc8A18 TRP 3 HD1 0.00 0.01 -0.00 -0.04 7.22 7.18 1jc8A18 TRP 3 HE1 0.00 0.02 -0.04 -0.04 10.20 10.14 1jc8A18 TRP 3 HE3 0.00 0.01 -0.18 -0.04 7.59 7.38 1jc8A18 TRP 3 HZ2 0.00 0.04 -0.09 -0.04 7.44 7.35 1jc8A18 TRP 3 HZ3 0.00 0.13 -0.28 -0.04 7.13 6.94 1jc8A18 TRP 3 HH2 0.00 -0.13 -0.15 -0.04 7.19 6.87 1jc8A18 GLY 4 H 0.16 0.01 -0.02 -0.55 8.43 8.03 1jc8A18 GLY 4 HA2 -0.05 -0.01 0.32 -0.51 4.01 3.76 1jc8A18 GLY 4 HA3 -0.15 0.15 0.48 -0.51 4.01 3.97 1jc8A18 ASP 5 H -0.57 0.50 0.13 -0.55 8.40 7.91 1jc8A18 ASP 5 HA -0.72 0.12 0.53 -0.75 4.63 3.81 1jc8A18 ASP 5 HB2 -0.23 0.07 -0.22 -0.04 2.71 2.29 1jc8A18 ASP 5 HB3 -0.27 0.05 -0.09 -0.04 2.70 2.34 1jc8A18 SER 6 H -0.44 0.06 -0.08 -0.55 8.46 7.45 1jc8A18 SER 6 HA -0.21 0.18 0.45 -0.75 4.49 4.16 1jc8A18 SER 6 HB2 0.21 0.04 0.02 -0.04 3.95 4.18 1jc8A18 SER 6 HB3 0.00 -0.14 0.04 -0.04 3.93 3.79 1jc8A18 GLY 7 H -0.12 -0.05 -0.07 -0.55 8.43 7.64 1jc8A18 GLY 7 HA2 -0.07 0.01 0.21 -0.51 4.01 3.65 1jc8A18 GLY 7 HA3 -0.07 0.20 0.49 -0.51 4.01 4.12 1jc8A18 LYS 8 H -0.02 -0.07 -0.07 -0.55 8.42 7.71 1jc8A18 LYS 8 HA -0.00 0.17 0.51 -0.75 4.32 4.24 1jc8A18 LYS 8 HB2 0.02 0.20 -0.24 -0.04 1.87 1.81 1jc8A18 LYS 8 HB3 0.03 -0.15 -0.03 -0.04 1.79 1.60 1jc8A18 LYS 8 HG2 0.02 -0.00 -0.03 -0.04 1.46 1.41 1jc8A18 LYS 8 HG3 0.02 -0.03 -0.13 -0.04 1.46 1.27 1jc8A18 LYS 8 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1jc8A18 LYS 8 HD3 0.01 -0.00 0.07 -0.04 1.68 1.71 1jc8A18 LYS 8 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1jc8A18 LYS 8 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 1jc8A18 LEU 9 H 0.01 0.03 0.07 -0.55 8.37 7.94 1jc8A18 LEU 9 HA 0.00 0.19 0.66 -0.75 4.35 4.46 1jc8A18 LEU 9 HB2 0.01 0.04 0.08 -0.04 1.64 1.72 1jc8A18 LEU 9 HB3 0.01 0.12 -0.10 -0.04 1.64 1.63 1jc8A18 LEU 9 HG 0.02 0.00 0.00 -0.04 1.64 1.63 1jc8A18 LEU 9 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 1jc8A18 LEU 9 HD23 0.03 -0.01 0.00 -0.04 0.89 0.88 1jc8A18 ILE 10 H 0.03 0.14 0.11 -0.55 8.25 7.98 1jc8A18 ILE 10 HA 0.02 0.27 0.71 -0.75 4.18 4.42 1jc8A18 ILE 10 HB 0.03 0.03 -0.02 -0.04 1.89 1.89 1jc8A18 ILE 10 HG12 0.03 0.03 0.04 -0.04 1.49 1.56 1jc8A18 ILE 10 HG13 0.04 0.04 0.02 -0.04 1.21 1.26 1jc8A18 ILE 10 HG23 0.06 0.04 0.07 -0.04 0.93 1.06 1jc8A18 ILE 10 HD13 0.07 0.04 -0.10 -0.04 0.88 0.84 1jc8A18 THR 12 H 0.04 0.15 0.09 -0.55 8.28 8.02 1jc8A18 THR 12 HA 0.16 0.04 0.30 -0.75 4.39 4.13 1jc8A18 THR 12 HB 0.05 -0.00 0.12 -0.04 4.32 4.44 1jc8A18 THR 12 HG23 0.06 -0.00 -0.04 -0.04 1.22 1.19 1jc8A18 THR 13 H 0.20 0.17 -0.47 -0.55 8.28 7.63 1jc8A18 THR 13 HA 0.14 0.09 0.60 -0.75 4.39 4.46 1jc8A18 THR 13 HB 0.07 0.12 -0.12 -0.04 4.32 4.35 1jc8A18 THR 13 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.18 1jc8A18 ALA 14 H 0.07 0.23 -0.01 -0.55 8.40 8.15 1jc8A18 ALA 14 HA 0.07 0.16 0.41 -0.75 4.34 4.23 1jc8A18 ALA 14 HB3 0.27 0.05 -0.01 -0.04 1.41 1.67