============================================================================= 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 5.438 7.669 -6.342 -99.200 -91.000 TRP6 2 1.020 7.536 8.176 -5.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A3 ILE 2 H -0.07 -0.05 0.08 -0.55 8.25 7.66 1jc8A3 ILE 2 HA -0.18 -0.10 0.15 -0.75 4.18 3.29 1jc8A3 ILE 2 HB -0.53 0.06 -0.05 -0.04 1.89 1.34 1jc8A3 ILE 2 HG12 -0.28 -0.01 0.03 -0.04 1.49 1.20 1jc8A3 ILE 2 HG13 -0.93 -0.08 0.00 -0.04 1.21 0.16 1jc8A3 ILE 2 HG23 -0.19 -0.01 0.02 -0.04 0.93 0.71 1jc8A3 ILE 2 HD13 -0.53 0.00 -0.02 -0.04 0.88 0.29 1jc8A3 TRP 3 H -0.11 -0.03 0.04 -0.55 7.97 7.33 1jc8A3 TRP 3 HA 0.00 0.16 0.55 -0.75 4.62 4.57 1jc8A3 TRP 3 HB2 0.00 -0.08 0.13 -0.04 3.23 3.25 1jc8A3 TRP 3 HB3 0.00 0.04 0.02 -0.04 3.23 3.25 1jc8A3 TRP 3 HD1 0.00 -0.02 0.04 -0.04 7.22 7.20 1jc8A3 TRP 3 HE1 0.00 0.01 0.00 -0.04 10.20 10.17 1jc8A3 TRP 3 HE3 0.00 0.04 0.03 -0.04 7.59 7.62 1jc8A3 TRP 3 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.38 1jc8A3 TRP 3 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.10 1jc8A3 TRP 3 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 1jc8A3 GLY 4 H 0.19 -0.02 -0.02 -0.55 8.43 8.03 1jc8A3 GLY 4 HA2 0.10 0.16 0.57 -0.51 4.01 4.32 1jc8A3 GLY 4 HA3 0.09 -0.07 0.34 -0.51 4.01 3.86 1jc8A3 ASP 5 H 0.04 0.05 0.05 -0.55 8.40 8.00 1jc8A3 ASP 5 HA 0.02 0.21 0.52 -0.75 4.63 4.62 1jc8A3 ASP 5 HB2 0.02 0.02 -0.03 -0.04 2.71 2.68 1jc8A3 ASP 5 HB3 0.02 0.03 -0.07 -0.04 2.70 2.63 1jc8A3 SER 6 H 0.00 0.07 -0.16 -0.55 8.46 7.82 1jc8A3 SER 6 HA -0.02 0.14 0.52 -0.75 4.49 4.38 1jc8A3 SER 6 HB2 -0.02 0.18 -0.07 -0.04 3.95 4.01 1jc8A3 SER 6 HB3 -0.01 -0.13 0.07 -0.04 3.93 3.82 1jc8A3 GLY 7 H -0.00 0.06 -0.11 -0.55 8.43 7.83 1jc8A3 GLY 7 HA2 0.00 0.05 0.22 -0.51 4.01 3.77 1jc8A3 GLY 7 HA3 -0.00 0.22 0.65 -0.51 4.01 4.37 1jc8A3 LYS 8 H -0.01 0.08 -0.08 -0.55 8.42 7.86 1jc8A3 LYS 8 HA -0.00 0.16 0.51 -0.75 4.32 4.24 1jc8A3 LYS 8 HB2 -0.01 0.04 0.06 -0.04 1.87 1.93 1jc8A3 LYS 8 HB3 -0.01 -0.07 0.12 -0.04 1.79 1.79 1jc8A3 LYS 8 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 1jc8A3 LYS 8 HG3 -0.00 0.00 -0.15 -0.04 1.46 1.27 1jc8A3 LYS 8 HD2 -0.00 0.04 0.05 -0.04 1.69 1.74 1jc8A3 LYS 8 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1jc8A3 LYS 8 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1jc8A3 LYS 8 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1jc8A3 LEU 9 H -0.00 -0.01 -0.03 -0.55 8.37 7.78 1jc8A3 LEU 9 HA -0.00 0.22 0.63 -0.75 4.35 4.45 1jc8A3 LEU 9 HB2 -0.00 0.11 -0.16 -0.04 1.64 1.55 1jc8A3 LEU 9 HB3 -0.00 -0.09 0.08 -0.04 1.64 1.58 1jc8A3 LEU 9 HG -0.00 -0.02 -0.13 -0.04 1.64 1.44 1jc8A3 LEU 9 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1jc8A3 LEU 9 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1jc8A3 ILE 10 H -0.01 0.14 0.10 -0.55 8.25 7.93 1jc8A3 ILE 10 HA -0.00 0.21 0.46 -0.75 4.18 4.09 1jc8A3 ILE 10 HB -0.00 0.05 0.05 -0.04 1.89 1.95 1jc8A3 ILE 10 HG12 -0.00 0.06 -0.02 -0.04 1.49 1.49 1jc8A3 ILE 10 HG13 -0.00 -0.16 -0.22 -0.04 1.21 0.79 1jc8A3 ILE 10 HG23 -0.01 0.03 0.10 -0.04 0.93 1.01 1jc8A3 ILE 10 HD13 -0.00 0.02 0.02 -0.04 0.88 0.88 1jc8A3 THR 12 H 0.00 0.15 0.07 -0.55 8.28 7.95 1jc8A3 THR 12 HA 0.01 0.05 0.27 -0.75 4.39 3.96 1jc8A3 THR 12 HB 0.00 -0.04 -0.01 -0.04 4.32 4.23 1jc8A3 THR 12 HG23 0.01 0.01 -0.02 -0.04 1.22 1.17 1jc8A3 THR 13 H -0.01 0.16 -0.64 -0.55 8.28 7.25 1jc8A3 THR 13 HA -0.02 0.18 0.72 -0.75 4.39 4.52 1jc8A3 THR 13 HB -0.01 -0.03 0.14 -0.04 4.32 4.38 1jc8A3 THR 13 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.16 1jc8A3 ALA 14 H -0.02 0.38 -0.11 -0.55 8.40 8.11 1jc8A3 ALA 14 HA -0.04 0.09 0.45 -0.75 4.34 4.09 1jc8A3 ALA 14 HB3 -0.03 0.04 -0.37 -0.04 1.41 1.01