============================================================================= 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 -5.470 -3.668 -9.039 -99.200 -91.000 TRP6 2 1.020 -5.232 -2.516 -11.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A11 ILE 2 H -0.03 -0.05 -0.11 -0.55 8.25 7.51 1jc8A11 ILE 2 HA -0.22 0.09 0.14 -0.75 4.18 3.44 1jc8A11 ILE 2 HB -0.61 0.03 -0.07 -0.04 1.89 1.19 1jc8A11 ILE 2 HG12 -0.08 0.03 0.01 -0.04 1.49 1.41 1jc8A11 ILE 2 HG13 -0.18 -0.19 0.04 -0.04 1.21 0.84 1jc8A11 ILE 2 HG23 -0.17 0.01 -0.00 -0.04 0.93 0.72 1jc8A11 ILE 2 HD13 -0.14 0.01 -0.02 -0.04 0.88 0.69 1jc8A11 TRP 3 H 0.00 0.01 0.01 -0.55 7.97 7.45 1jc8A11 TRP 3 HA 0.00 0.20 0.71 -0.75 4.62 4.77 1jc8A11 TRP 3 HB2 0.00 -0.08 0.14 -0.04 3.23 3.25 1jc8A11 TRP 3 HB3 0.00 0.05 0.03 -0.04 3.23 3.27 1jc8A11 TRP 3 HD1 0.00 -0.01 0.02 -0.04 7.22 7.18 1jc8A11 TRP 3 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 1jc8A11 TRP 3 HE3 0.00 0.03 0.04 -0.04 7.59 7.62 1jc8A11 TRP 3 HZ2 0.00 -0.00 -0.02 -0.04 7.44 7.38 1jc8A11 TRP 3 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 1jc8A11 TRP 3 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 1jc8A11 GLY 4 H 0.20 -0.02 0.03 -0.55 8.43 8.10 1jc8A11 GLY 4 HA2 0.10 0.17 0.58 -0.51 4.01 4.35 1jc8A11 GLY 4 HA3 0.09 -0.02 0.37 -0.51 4.01 3.94 1jc8A11 ASP 5 H 0.05 0.21 0.13 -0.55 8.40 8.24 1jc8A11 ASP 5 HA 0.02 0.15 0.47 -0.75 4.63 4.52 1jc8A11 ASP 5 HB2 0.02 0.11 -0.28 -0.04 2.71 2.53 1jc8A11 ASP 5 HB3 0.02 0.03 -0.14 -0.04 2.70 2.56 1jc8A11 SER 6 H 0.01 0.09 -0.08 -0.55 8.46 7.93 1jc8A11 SER 6 HA 0.01 0.15 0.57 -0.75 4.49 4.48 1jc8A11 SER 6 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 1jc8A11 SER 6 HB3 0.00 0.04 -0.04 -0.04 3.93 3.90 1jc8A11 GLY 7 H 0.01 -0.03 -0.02 -0.55 8.43 7.83 1jc8A11 GLY 7 HA2 0.01 0.02 0.20 -0.51 4.01 3.73 1jc8A11 GLY 7 HA3 0.01 0.22 0.66 -0.51 4.01 4.38 1jc8A11 LYS 8 H 0.00 -0.02 -0.05 -0.55 8.42 7.80 1jc8A11 LYS 8 HA 0.00 0.16 0.50 -0.75 4.32 4.22 1jc8A11 LYS 8 HB2 0.00 0.20 -0.15 -0.04 1.87 1.87 1jc8A11 LYS 8 HB3 0.00 -0.14 -0.02 -0.04 1.79 1.59 1jc8A11 LYS 8 HG2 0.00 -0.00 -0.03 -0.04 1.46 1.39 1jc8A11 LYS 8 HG3 -0.00 -0.02 -0.14 -0.04 1.46 1.26 1jc8A11 LYS 8 HD2 0.00 0.01 0.06 -0.04 1.69 1.72 1jc8A11 LYS 8 HD3 0.00 0.06 0.05 -0.04 1.68 1.75 1jc8A11 LYS 8 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1jc8A11 LYS 8 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1jc8A11 LEU 9 H -0.00 0.07 0.05 -0.55 8.37 7.94 1jc8A11 LEU 9 HA -0.00 0.21 0.71 -0.75 4.35 4.52 1jc8A11 LEU 9 HB2 -0.00 0.09 -0.10 -0.04 1.64 1.59 1jc8A11 LEU 9 HB3 -0.00 -0.08 0.12 -0.04 1.64 1.64 1jc8A11 LEU 9 HG -0.00 -0.00 -0.09 -0.04 1.64 1.50 1jc8A11 LEU 9 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1jc8A11 LEU 9 HD23 -0.00 0.01 0.00 -0.04 0.89 0.85 1jc8A11 ILE 10 H -0.00 0.14 0.11 -0.55 8.25 7.95 1jc8A11 ILE 10 HA -0.01 0.24 0.55 -0.75 4.18 4.21 1jc8A11 ILE 10 HB -0.01 0.03 0.06 -0.04 1.89 1.93 1jc8A11 ILE 10 HG12 -0.02 0.12 0.07 -0.04 1.49 1.62 1jc8A11 ILE 10 HG13 -0.02 -0.15 -0.07 -0.04 1.21 0.94 1jc8A11 ILE 10 HG23 -0.01 0.00 0.09 -0.04 0.93 0.97 1jc8A11 ILE 10 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 1jc8A11 THR 12 H -0.01 0.17 0.06 -0.55 8.28 7.95 1jc8A11 THR 12 HA -0.02 -0.07 0.08 -0.75 4.39 3.63 1jc8A11 THR 12 HB -0.00 0.14 0.08 -0.04 4.32 4.50 1jc8A11 THR 12 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 1jc8A11 THR 13 H -0.03 0.14 -0.68 -0.55 8.28 7.17 1jc8A11 THR 13 HA -0.06 0.14 0.58 -0.75 4.39 4.30 1jc8A11 THR 13 HB -0.03 -0.07 0.04 -0.04 4.32 4.22 1jc8A11 THR 13 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.13 1jc8A11 ALA 14 H -0.04 0.27 -0.12 -0.55 8.40 7.96 1jc8A11 ALA 14 HA -0.02 0.17 0.37 -0.75 4.34 4.10 1jc8A11 ALA 14 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35