============================================================================= 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 4.222 1.058 -4.002 -99.200 -91.000 TRP6 2 1.020 2.159 2.163 -3.731 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A17 ILE 2 H 0.09 -0.04 0.06 -0.55 8.25 7.81 1jc8A17 ILE 2 HA 0.07 0.00 0.19 -0.75 4.18 3.68 1jc8A17 ILE 2 HB 0.07 0.03 -0.04 -0.04 1.89 1.90 1jc8A17 ILE 2 HG12 0.09 -0.05 0.01 -0.04 1.49 1.50 1jc8A17 ILE 2 HG13 0.03 0.03 -0.01 -0.04 1.21 1.22 1jc8A17 ILE 2 HG23 0.03 0.00 0.02 -0.04 0.93 0.94 1jc8A17 ILE 2 HD13 0.05 0.00 0.03 -0.04 0.88 0.92 1jc8A17 TRP 3 H 0.24 0.01 0.05 -0.55 7.97 7.73 1jc8A17 TRP 3 HA 0.00 0.17 0.60 -0.75 4.62 4.64 1jc8A17 TRP 3 HB2 0.00 -0.02 0.05 -0.04 3.23 3.22 1jc8A17 TRP 3 HB3 0.00 -0.07 0.10 -0.04 3.23 3.22 1jc8A17 TRP 3 HD1 0.00 -0.04 0.01 -0.04 7.22 7.15 1jc8A17 TRP 3 HE1 0.00 0.02 0.00 -0.04 10.20 10.18 1jc8A17 TRP 3 HE3 0.00 -0.07 -0.08 -0.04 7.59 7.40 1jc8A17 TRP 3 HZ2 0.00 0.09 0.06 -0.04 7.44 7.55 1jc8A17 TRP 3 HZ3 0.00 -0.04 -0.06 -0.04 7.13 6.98 1jc8A17 TRP 3 HH2 0.00 -0.08 -0.02 -0.04 7.19 7.05 1jc8A17 GLY 4 H 0.19 0.01 0.02 -0.55 8.43 8.10 1jc8A17 GLY 4 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 1jc8A17 GLY 4 HA3 -0.08 0.09 0.43 -0.51 4.01 3.94 1jc8A17 ASP 5 H -0.29 0.31 0.16 -0.55 8.40 8.03 1jc8A17 ASP 5 HA -0.33 0.10 0.47 -0.75 4.63 4.12 1jc8A17 ASP 5 HB2 -0.18 0.03 0.04 -0.04 2.71 2.56 1jc8A17 ASP 5 HB3 -0.25 0.09 -0.00 -0.04 2.70 2.50 1jc8A17 SER 6 H -0.36 0.06 -0.09 -0.55 8.46 7.52 1jc8A17 SER 6 HA -1.00 0.14 0.35 -0.75 4.49 3.23 1jc8A17 SER 6 HB2 -0.20 -0.00 -0.07 -0.04 3.95 3.64 1jc8A17 SER 6 HB3 -0.13 -0.05 -0.01 -0.04 3.93 3.69 1jc8A17 GLY 7 H -0.17 -0.03 -0.12 -0.55 8.43 7.56 1jc8A17 GLY 7 HA2 -0.05 0.01 0.20 -0.51 4.01 3.66 1jc8A17 GLY 7 HA3 -0.00 0.19 0.42 -0.51 4.01 4.11 1jc8A17 LYS 8 H -0.02 -0.05 -0.08 -0.55 8.42 7.71 1jc8A17 LYS 8 HA 0.02 0.16 0.51 -0.75 4.32 4.27 1jc8A17 LYS 8 HB2 0.06 0.19 -0.27 -0.04 1.87 1.80 1jc8A17 LYS 8 HB3 0.03 -0.14 -0.04 -0.04 1.79 1.60 1jc8A17 LYS 8 HG2 0.04 -0.01 -0.03 -0.04 1.46 1.42 1jc8A17 LYS 8 HG3 0.02 -0.02 -0.12 -0.04 1.46 1.29 1jc8A17 LYS 8 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 1jc8A17 LYS 8 HD3 0.03 -0.00 0.08 -0.04 1.68 1.75 1jc8A17 LYS 8 HE2 0.06 0.18 0.10 -0.04 2.99 3.28 1jc8A17 LYS 8 HE3 0.05 -0.03 0.01 -0.04 2.99 2.98 1jc8A17 LEU 9 H -0.01 0.04 0.04 -0.55 8.37 7.90 1jc8A17 LEU 9 HA -0.01 0.19 0.67 -0.75 4.35 4.45 1jc8A17 LEU 9 HB2 -0.00 0.03 0.04 -0.04 1.64 1.67 1jc8A17 LEU 9 HB3 0.00 0.13 0.08 -0.04 1.64 1.81 1jc8A17 LEU 9 HG 0.01 -0.01 -0.17 -0.04 1.64 1.42 1jc8A17 LEU 9 HD13 0.01 0.01 0.09 -0.04 0.93 0.99 1jc8A17 LEU 9 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 1jc8A17 ILE 10 H -0.01 0.17 0.13 -0.55 8.25 7.99 1jc8A17 ILE 10 HA -0.03 0.25 0.68 -0.75 4.18 4.33 1jc8A17 ILE 10 HB -0.01 0.01 0.02 -0.04 1.89 1.87 1jc8A17 ILE 10 HG12 -0.02 0.04 0.04 -0.04 1.49 1.51 1jc8A17 ILE 10 HG13 -0.01 0.04 0.01 -0.04 1.21 1.20 1jc8A17 ILE 10 HG23 -0.01 0.01 0.10 -0.04 0.93 0.99 1jc8A17 ILE 10 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.79 1jc8A17 THR 12 H -0.07 0.16 0.08 -0.55 8.28 7.91 1jc8A17 THR 12 HA -0.08 0.01 0.27 -0.75 4.39 3.84 1jc8A17 THR 12 HB -0.05 -0.01 0.10 -0.04 4.32 4.32 1jc8A17 THR 12 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.08 1jc8A17 THR 13 H -0.05 0.24 -0.36 -0.55 8.28 7.56 1jc8A17 THR 13 HA -0.00 0.11 0.67 -0.75 4.39 4.41 1jc8A17 THR 13 HB -0.00 0.08 -0.10 -0.04 4.32 4.25 1jc8A17 THR 13 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 1jc8A17 ALA 14 H 0.03 0.18 0.00 -0.55 8.40 8.07 1jc8A17 ALA 14 HA 0.04 0.13 0.41 -0.75 4.34 4.16 1jc8A17 ALA 14 HB3 0.21 0.03 0.04 -0.04 1.41 1.65