============================================================================= 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 -0.187 -4.603 -0.651 -99.200 -91.000 TRP6 2 1.020 1.293 -3.161 -1.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A16 ILE 2 H 0.07 -0.04 0.05 -0.55 8.25 7.78 1jc8A16 ILE 2 HA 0.07 0.01 0.19 -0.75 4.18 3.69 1jc8A16 ILE 2 HB 0.09 0.03 -0.05 -0.04 1.89 1.92 1jc8A16 ILE 2 HG12 0.07 0.01 0.05 -0.04 1.49 1.57 1jc8A16 ILE 2 HG13 0.13 -0.14 0.06 -0.04 1.21 1.22 1jc8A16 ILE 2 HG23 0.04 0.00 0.02 -0.04 0.93 0.96 1jc8A16 ILE 2 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 1jc8A16 TRP 3 H 0.23 0.01 0.05 -0.55 7.97 7.72 1jc8A16 TRP 3 HA 0.00 0.19 0.58 -0.75 4.62 4.64 1jc8A16 TRP 3 HB2 0.00 0.02 0.02 -0.04 3.23 3.23 1jc8A16 TRP 3 HB3 0.00 -0.05 0.12 -0.04 3.23 3.26 1jc8A16 TRP 3 HD1 0.00 0.03 -0.08 -0.04 7.22 7.13 1jc8A16 TRP 3 HE1 0.00 -0.07 -0.43 -0.04 10.20 9.66 1jc8A16 TRP 3 HE3 0.00 0.03 -0.01 -0.04 7.59 7.57 1jc8A16 TRP 3 HZ2 0.00 -0.11 -0.14 -0.04 7.44 7.16 1jc8A16 TRP 3 HZ3 0.00 0.03 -0.03 -0.04 7.13 7.08 1jc8A16 TRP 3 HH2 0.00 0.02 -0.05 -0.04 7.19 7.12 1jc8A16 GLY 4 H 0.03 0.02 0.03 -0.55 8.43 7.96 1jc8A16 GLY 4 HA2 -0.14 -0.01 0.33 -0.51 4.01 3.68 1jc8A16 GLY 4 HA3 -0.23 0.14 0.48 -0.51 4.01 3.89 1jc8A16 ASP 5 H -0.64 0.49 0.18 -0.55 8.40 7.88 1jc8A16 ASP 5 HA -0.65 0.09 0.39 -0.75 4.63 3.70 1jc8A16 ASP 5 HB2 -0.21 0.09 -0.22 -0.04 2.71 2.33 1jc8A16 ASP 5 HB3 -0.24 0.03 -0.12 -0.04 2.70 2.33 1jc8A16 SER 6 H -0.24 0.06 -0.09 -0.55 8.46 7.64 1jc8A16 SER 6 HA -0.29 0.18 0.45 -0.75 4.49 4.09 1jc8A16 SER 6 HB2 0.33 0.03 0.03 -0.04 3.95 4.29 1jc8A16 SER 6 HB3 0.07 -0.13 0.02 -0.04 3.93 3.85 1jc8A16 GLY 7 H -0.08 -0.04 -0.08 -0.55 8.43 7.68 1jc8A16 GLY 7 HA2 -0.05 0.01 0.20 -0.51 4.01 3.66 1jc8A16 GLY 7 HA3 -0.06 0.20 0.51 -0.51 4.01 4.15 1jc8A16 LYS 8 H -0.01 -0.05 -0.08 -0.55 8.42 7.73 1jc8A16 LYS 8 HA 0.00 0.16 0.51 -0.75 4.32 4.24 1jc8A16 LYS 8 HB2 0.02 0.21 -0.22 -0.04 1.87 1.84 1jc8A16 LYS 8 HB3 0.03 -0.14 -0.04 -0.04 1.79 1.60 1jc8A16 LYS 8 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.27 1jc8A16 LYS 8 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1jc8A16 LYS 8 HD2 0.02 0.06 -0.03 -0.04 1.69 1.70 1jc8A16 LYS 8 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.59 1jc8A16 LYS 8 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 1jc8A16 LYS 8 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1jc8A16 LEU 9 H 0.03 0.06 0.03 -0.55 8.37 7.94 1jc8A16 LEU 9 HA 0.01 0.20 0.70 -0.75 4.35 4.51 1jc8A16 LEU 9 HB2 0.02 0.11 -0.13 -0.04 1.64 1.59 1jc8A16 LEU 9 HB3 0.03 -0.07 0.10 -0.04 1.64 1.65 1jc8A16 LEU 9 HG 0.02 -0.01 -0.11 -0.04 1.64 1.50 1jc8A16 LEU 9 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1jc8A16 LEU 9 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1jc8A16 ILE 10 H 0.04 0.16 0.10 -0.55 8.25 8.00 1jc8A16 ILE 10 HA 0.04 0.23 0.58 -0.75 4.18 4.28 1jc8A16 ILE 10 HB 0.04 0.02 0.04 -0.04 1.89 1.95 1jc8A16 ILE 10 HG12 0.04 0.03 0.04 -0.04 1.49 1.55 1jc8A16 ILE 10 HG13 0.04 0.05 0.02 -0.04 1.21 1.27 1jc8A16 ILE 10 HG23 0.07 0.04 0.08 -0.04 0.93 1.07 1jc8A16 ILE 10 HD13 0.08 0.04 -0.10 -0.04 0.88 0.86 1jc8A16 THR 12 H 0.10 0.16 0.09 -0.55 8.28 8.08 1jc8A16 THR 12 HA 0.31 0.03 0.27 -0.75 4.39 4.25 1jc8A16 THR 12 HB 0.09 0.00 0.12 -0.04 4.32 4.49 1jc8A16 THR 12 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.20 1jc8A16 THR 13 H 0.25 0.16 -0.49 -0.55 8.28 7.65 1jc8A16 THR 13 HA -0.06 0.08 0.54 -0.75 4.39 4.20 1jc8A16 THR 13 HB 0.00 0.14 -0.08 -0.04 4.32 4.34 1jc8A16 THR 13 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1jc8A16 ALA 14 H -0.19 0.23 -0.02 -0.55 8.40 7.88 1jc8A16 ALA 14 HA 0.03 0.17 0.44 -0.75 4.34 4.22 1jc8A16 ALA 14 HB3 0.27 0.05 -0.02 -0.04 1.41 1.68