============================================================================= 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 4.095 3.780 -1.676 -99.200 -91.000 TRP6 2 1.020 3.158 2.427 0.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A1 ILE 2 H 0.08 0.02 0.07 -0.55 8.25 7.87 1jc8A1 ILE 2 HA 0.05 0.01 0.19 -0.75 4.18 3.68 1jc8A1 ILE 2 HB 0.08 0.03 -0.04 -0.04 1.89 1.92 1jc8A1 ILE 2 HG12 0.07 0.01 0.05 -0.04 1.49 1.58 1jc8A1 ILE 2 HG13 0.13 -0.16 0.06 -0.04 1.21 1.20 1jc8A1 ILE 2 HG23 0.04 0.00 0.02 -0.04 0.93 0.96 1jc8A1 ILE 2 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 1jc8A1 TRP 3 H 0.24 0.03 0.06 -0.55 7.97 7.75 1jc8A1 TRP 3 HA 0.00 0.17 0.54 -0.75 4.62 4.57 1jc8A1 TRP 3 HB2 0.00 -0.00 0.04 -0.04 3.23 3.23 1jc8A1 TRP 3 HB3 0.00 -0.04 0.05 -0.04 3.23 3.20 1jc8A1 TRP 3 HD1 0.00 0.02 0.01 -0.04 7.22 7.21 1jc8A1 TRP 3 HE1 0.00 0.04 -0.02 -0.04 10.20 10.17 1jc8A1 TRP 3 HE3 0.00 0.01 -0.21 -0.04 7.59 7.35 1jc8A1 TRP 3 HZ2 0.00 0.18 -0.17 -0.04 7.44 7.41 1jc8A1 TRP 3 HZ3 0.00 -0.00 -0.14 -0.04 7.13 6.94 1jc8A1 TRP 3 HH2 0.00 -0.27 -0.29 -0.04 7.19 6.59 1jc8A1 GLY 4 H 0.10 0.00 -0.03 -0.55 8.43 7.96 1jc8A1 GLY 4 HA2 -0.09 -0.01 0.30 -0.51 4.01 3.70 1jc8A1 GLY 4 HA3 -0.23 0.15 0.48 -0.51 4.01 3.90 1jc8A1 ASP 5 H -0.69 0.45 0.16 -0.55 8.40 7.77 1jc8A1 ASP 5 HA -0.73 0.10 0.53 -0.75 4.63 3.77 1jc8A1 ASP 5 HB2 -0.22 0.07 -0.25 -0.04 2.71 2.28 1jc8A1 ASP 5 HB3 -0.27 0.05 -0.09 -0.04 2.70 2.35 1jc8A1 SER 6 H -0.25 0.04 -0.03 -0.55 8.46 7.67 1jc8A1 SER 6 HA -0.02 0.19 0.54 -0.75 4.49 4.45 1jc8A1 SER 6 HB2 0.36 -0.06 0.09 -0.04 3.95 4.30 1jc8A1 SER 6 HB3 0.08 -0.08 0.06 -0.04 3.93 3.95 1jc8A1 GLY 7 H -0.06 -0.05 -0.04 -0.55 8.43 7.74 1jc8A1 GLY 7 HA2 -0.05 -0.00 0.23 -0.51 4.01 3.68 1jc8A1 GLY 7 HA3 -0.06 0.20 0.53 -0.51 4.01 4.17 1jc8A1 LYS 8 H -0.01 -0.02 -0.07 -0.55 8.42 7.77 1jc8A1 LYS 8 HA 0.00 0.16 0.52 -0.75 4.32 4.25 1jc8A1 LYS 8 HB2 0.02 0.20 -0.19 -0.04 1.87 1.86 1jc8A1 LYS 8 HB3 0.03 -0.13 -0.01 -0.04 1.79 1.64 1jc8A1 LYS 8 HG2 0.02 -0.03 -0.13 -0.04 1.46 1.28 1jc8A1 LYS 8 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1jc8A1 LYS 8 HD2 0.03 0.05 -0.02 -0.04 1.69 1.71 1jc8A1 LYS 8 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1jc8A1 LYS 8 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 1jc8A1 LYS 8 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1jc8A1 LEU 9 H 0.02 0.08 0.04 -0.55 8.37 7.97 1jc8A1 LEU 9 HA 0.01 0.21 0.74 -0.75 4.35 4.55 1jc8A1 LEU 9 HB2 0.01 0.09 -0.09 -0.04 1.64 1.61 1jc8A1 LEU 9 HB3 0.02 -0.07 0.12 -0.04 1.64 1.67 1jc8A1 LEU 9 HG 0.01 -0.01 -0.09 -0.04 1.64 1.51 1jc8A1 LEU 9 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1jc8A1 LEU 9 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1jc8A1 ILE 10 H 0.03 0.16 0.09 -0.55 8.25 7.98 1jc8A1 ILE 10 HA 0.02 0.27 0.65 -0.75 4.18 4.36 1jc8A1 ILE 10 HB 0.02 0.05 -0.01 -0.04 1.89 1.91 1jc8A1 ILE 10 HG12 0.03 0.06 -0.03 -0.04 1.49 1.51 1jc8A1 ILE 10 HG13 0.04 -0.12 -0.03 -0.04 1.21 1.05 1jc8A1 ILE 10 HG23 0.04 0.02 -0.08 -0.04 0.93 0.86 1jc8A1 ILE 10 HD13 0.02 0.02 0.03 -0.04 0.88 0.92 1jc8A1 THR 12 H 0.08 0.17 0.05 -0.55 8.28 8.03 1jc8A1 THR 12 HA 0.30 -0.03 0.26 -0.75 4.39 4.17 1jc8A1 THR 12 HB 0.07 -0.00 0.12 -0.04 4.32 4.47 1jc8A1 THR 12 HG23 0.08 0.00 0.02 -0.04 1.22 1.28 1jc8A1 THR 13 H 0.41 0.14 0.19 -0.55 8.28 8.48 1jc8A1 THR 13 HA 0.07 0.14 0.68 -0.75 4.39 4.53 1jc8A1 THR 13 HB 0.16 -0.03 0.21 -0.04 4.32 4.61 1jc8A1 THR 13 HG23 0.07 0.00 -0.00 -0.04 1.22 1.24 1jc8A1 ALA 14 H -0.09 0.20 -0.10 -0.55 8.40 7.87 1jc8A1 ALA 14 HA -0.45 0.21 0.47 -0.75 4.34 3.82 1jc8A1 ALA 14 HB3 -0.78 0.02 -0.01 -0.04 1.41 0.60