============================================================================= 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 2.502 11.245 -3.268 -99.200 -91.000 TRP6 2 1.020 3.845 11.079 -5.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A5 ILE 2 H 0.08 0.04 0.01 -0.55 8.25 7.83 1jc8A5 ILE 2 HA 0.06 -0.01 0.15 -0.75 4.18 3.63 1jc8A5 ILE 2 HB 0.08 0.03 -0.05 -0.04 1.89 1.91 1jc8A5 ILE 2 HG12 0.07 0.03 0.04 -0.04 1.49 1.59 1jc8A5 ILE 2 HG13 0.13 -0.22 0.09 -0.04 1.21 1.17 1jc8A5 ILE 2 HG23 0.04 0.01 0.01 -0.04 0.93 0.95 1jc8A5 ILE 2 HD13 0.04 0.01 0.00 -0.04 0.88 0.90 1jc8A5 TRP 3 H 0.24 0.06 0.04 -0.55 7.97 7.76 1jc8A5 TRP 3 HA 0.00 0.15 0.53 -0.75 4.62 4.54 1jc8A5 TRP 3 HB2 0.00 -0.00 0.08 -0.04 3.23 3.27 1jc8A5 TRP 3 HB3 0.00 -0.04 0.13 -0.04 3.23 3.29 1jc8A5 TRP 3 HD1 0.00 0.01 0.03 -0.04 7.22 7.22 1jc8A5 TRP 3 HE1 0.00 0.01 0.00 -0.04 10.20 10.17 1jc8A5 TRP 3 HE3 0.00 -0.03 -0.01 -0.04 7.59 7.50 1jc8A5 TRP 3 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.39 1jc8A5 TRP 3 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 1jc8A5 TRP 3 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 1jc8A5 GLY 4 H 0.13 0.03 -0.04 -0.55 8.43 8.01 1jc8A5 GLY 4 HA2 -0.32 0.18 0.65 -0.51 4.01 4.01 1jc8A5 GLY 4 HA3 -0.12 -0.01 0.34 -0.51 4.01 3.71 1jc8A5 ASP 5 H -0.12 0.34 -0.05 -0.55 8.40 8.01 1jc8A5 ASP 5 HA -0.03 0.15 0.72 -0.75 4.63 4.71 1jc8A5 ASP 5 HB2 -0.01 0.07 -0.27 -0.04 2.71 2.45 1jc8A5 ASP 5 HB3 -0.04 0.09 -0.13 -0.04 2.70 2.58 1jc8A5 SER 6 H -0.02 0.06 -0.05 -0.55 8.46 7.90 1jc8A5 SER 6 HA -0.04 0.15 0.52 -0.75 4.49 4.36 1jc8A5 SER 6 HB2 -0.02 0.01 0.11 -0.04 3.95 4.01 1jc8A5 SER 6 HB3 -0.02 0.00 0.12 -0.04 3.93 3.99 1jc8A5 GLY 7 H -0.02 -0.04 -0.05 -0.55 8.43 7.77 1jc8A5 GLY 7 HA2 -0.02 0.01 0.20 -0.51 4.01 3.69 1jc8A5 GLY 7 HA3 -0.02 0.22 0.61 -0.51 4.01 4.31 1jc8A5 LYS 8 H -0.01 -0.00 -0.07 -0.55 8.42 7.79 1jc8A5 LYS 8 HA -0.01 0.16 0.49 -0.75 4.32 4.20 1jc8A5 LYS 8 HB2 -0.01 0.20 -0.16 -0.04 1.87 1.86 1jc8A5 LYS 8 HB3 -0.01 -0.14 -0.01 -0.04 1.79 1.59 1jc8A5 LYS 8 HG2 -0.01 -0.03 -0.13 -0.04 1.46 1.26 1jc8A5 LYS 8 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 1jc8A5 LYS 8 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.67 1jc8A5 LYS 8 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.56 1jc8A5 LYS 8 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1jc8A5 LYS 8 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 1jc8A5 LEU 9 H -0.01 0.08 0.05 -0.55 8.37 7.95 1jc8A5 LEU 9 HA -0.00 0.20 0.70 -0.75 4.35 4.50 1jc8A5 LEU 9 HB2 -0.00 0.10 -0.09 -0.04 1.64 1.60 1jc8A5 LEU 9 HB3 -0.00 -0.08 0.12 -0.04 1.64 1.63 1jc8A5 LEU 9 HG -0.00 -0.01 -0.09 -0.04 1.64 1.50 1jc8A5 LEU 9 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1jc8A5 LEU 9 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 1jc8A5 ILE 10 H -0.00 0.14 0.11 -0.55 8.25 7.95 1jc8A5 ILE 10 HA -0.00 0.24 0.57 -0.75 4.18 4.23 1jc8A5 ILE 10 HB -0.00 0.06 0.06 -0.04 1.89 1.96 1jc8A5 ILE 10 HG12 -0.00 0.07 0.02 -0.04 1.49 1.53 1jc8A5 ILE 10 HG13 -0.00 -0.09 -0.10 -0.04 1.21 0.98 1jc8A5 ILE 10 HG23 -0.00 0.01 0.07 -0.04 0.93 0.96 1jc8A5 ILE 10 HD13 0.00 0.06 0.09 -0.04 0.88 0.99 1jc8A5 THR 12 H 0.00 0.18 -0.06 -0.55 8.28 7.86 1jc8A5 THR 12 HA -0.00 -0.05 0.17 -0.75 4.39 3.76 1jc8A5 THR 12 HB 0.01 0.02 0.20 -0.04 4.32 4.51 1jc8A5 THR 12 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1jc8A5 THR 13 H 0.00 0.19 -0.07 -0.55 8.28 7.85 1jc8A5 THR 13 HA 0.01 0.11 0.69 -0.75 4.39 4.45 1jc8A5 THR 13 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 1jc8A5 THR 13 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 1jc8A5 ALA 14 H 0.01 0.15 -0.05 -0.55 8.40 7.96 1jc8A5 ALA 14 HA 0.00 0.19 0.46 -0.75 4.34 4.24 1jc8A5 ALA 14 HB3 0.00 0.03 -0.06 -0.04 1.41 1.34