============================================================================= 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 -3.348 -2.639 -3.672 -99.200 -91.000 TRP6 2 1.020 -1.153 -3.491 -3.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A12 ILE 2 H 0.09 -0.03 0.03 -0.55 8.25 7.79 1jc8A12 ILE 2 HA 0.07 -0.00 0.19 -0.75 4.18 3.68 1jc8A12 ILE 2 HB 0.07 0.03 -0.05 -0.04 1.89 1.90 1jc8A12 ILE 2 HG12 0.07 0.01 0.04 -0.04 1.49 1.57 1jc8A12 ILE 2 HG13 0.12 -0.15 0.07 -0.04 1.21 1.21 1jc8A12 ILE 2 HG23 0.03 0.00 0.02 -0.04 0.93 0.95 1jc8A12 ILE 2 HD13 0.02 0.01 -0.00 -0.04 0.88 0.87 1jc8A12 TRP 3 H 0.25 0.02 0.05 -0.55 7.97 7.74 1jc8A12 TRP 3 HA 0.00 0.18 0.62 -0.75 4.62 4.66 1jc8A12 TRP 3 HB2 0.00 -0.01 0.05 -0.04 3.23 3.22 1jc8A12 TRP 3 HB3 0.00 -0.07 0.12 -0.04 3.23 3.24 1jc8A12 TRP 3 HD1 0.00 -0.04 0.01 -0.04 7.22 7.14 1jc8A12 TRP 3 HE1 0.00 0.12 0.02 -0.04 10.20 10.29 1jc8A12 TRP 3 HE3 0.00 -0.04 -0.03 -0.04 7.59 7.48 1jc8A12 TRP 3 HZ2 0.00 0.08 0.06 -0.04 7.44 7.53 1jc8A12 TRP 3 HZ3 0.00 0.00 -0.02 -0.04 7.13 7.07 1jc8A12 TRP 3 HH2 0.00 -0.05 0.01 -0.04 7.19 7.10 1jc8A12 GLY 4 H 0.11 0.02 0.03 -0.55 8.43 8.05 1jc8A12 GLY 4 HA2 -0.09 -0.00 0.31 -0.51 4.01 3.72 1jc8A12 GLY 4 HA3 -0.09 0.08 0.44 -0.51 4.01 3.93 1jc8A12 ASP 5 H -0.24 0.30 0.16 -0.55 8.40 8.07 1jc8A12 ASP 5 HA -0.33 0.09 0.45 -0.75 4.63 4.09 1jc8A12 ASP 5 HB2 -0.15 0.02 0.04 -0.04 2.71 2.58 1jc8A12 ASP 5 HB3 -0.17 0.08 -0.01 -0.04 2.70 2.57 1jc8A12 SER 6 H -0.31 0.07 -0.10 -0.55 8.46 7.57 1jc8A12 SER 6 HA -0.64 0.11 0.35 -0.75 4.49 3.55 1jc8A12 SER 6 HB2 -0.09 -0.13 0.01 -0.04 3.95 3.70 1jc8A12 SER 6 HB3 0.01 0.00 -0.03 -0.04 3.93 3.87 1jc8A12 GLY 7 H -0.08 -0.03 -0.13 -0.55 8.43 7.64 1jc8A12 GLY 7 HA2 0.02 0.02 0.19 -0.51 4.01 3.72 1jc8A12 GLY 7 HA3 0.10 0.19 0.47 -0.51 4.01 4.25 1jc8A12 LYS 8 H 0.01 -0.04 -0.13 -0.55 8.42 7.71 1jc8A12 LYS 8 HA 0.03 0.16 0.51 -0.75 4.32 4.27 1jc8A12 LYS 8 HB2 0.06 0.22 -0.17 -0.04 1.87 1.94 1jc8A12 LYS 8 HB3 0.05 -0.13 -0.06 -0.04 1.79 1.61 1jc8A12 LYS 8 HG2 0.04 0.01 -0.03 -0.04 1.46 1.44 1jc8A12 LYS 8 HG3 0.03 -0.04 -0.12 -0.04 1.46 1.28 1jc8A12 LYS 8 HD2 0.04 0.08 0.06 -0.04 1.69 1.82 1jc8A12 LYS 8 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 1jc8A12 LYS 8 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.87 1jc8A12 LYS 8 HE3 0.02 0.00 0.04 -0.04 2.99 3.01 1jc8A12 LEU 9 H 0.01 0.08 0.04 -0.55 8.37 7.96 1jc8A12 LEU 9 HA -0.00 0.21 0.76 -0.75 4.35 4.57 1jc8A12 LEU 9 HB2 0.01 -0.07 0.12 -0.04 1.64 1.66 1jc8A12 LEU 9 HB3 -0.00 0.04 0.04 -0.04 1.64 1.68 1jc8A12 LEU 9 HG 0.01 -0.01 -0.35 -0.04 1.64 1.25 1jc8A12 LEU 9 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1jc8A12 LEU 9 HD23 0.00 0.03 0.06 -0.04 0.89 0.94 1jc8A12 ILE 10 H -0.01 0.15 0.11 -0.55 8.25 7.96 1jc8A12 ILE 10 HA -0.03 0.23 0.55 -0.75 4.18 4.18 1jc8A12 ILE 10 HB -0.01 0.05 0.04 -0.04 1.89 1.93 1jc8A12 ILE 10 HG12 -0.02 0.06 -0.01 -0.04 1.49 1.48 1jc8A12 ILE 10 HG13 -0.03 -0.14 -0.17 -0.04 1.21 0.82 1jc8A12 ILE 10 HG23 -0.01 0.03 0.10 -0.04 0.93 1.01 1jc8A12 ILE 10 HD13 -0.02 0.02 0.03 -0.04 0.88 0.86 1jc8A12 THR 12 H -0.07 0.16 0.08 -0.55 8.28 7.91 1jc8A12 THR 12 HA -0.09 0.02 0.27 -0.75 4.39 3.83 1jc8A12 THR 12 HB -0.05 -0.00 0.10 -0.04 4.32 4.33 1jc8A12 THR 12 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.08 1jc8A12 THR 13 H -0.07 0.18 -0.58 -0.55 8.28 7.26 1jc8A12 THR 13 HA -0.04 0.17 0.76 -0.75 4.39 4.52 1jc8A12 THR 13 HB -0.02 -0.02 0.14 -0.04 4.32 4.38 1jc8A12 THR 13 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 1jc8A12 ALA 14 H -0.11 0.34 -0.13 -0.55 8.40 7.96 1jc8A12 ALA 14 HA -0.18 0.19 0.56 -0.75 4.34 4.16 1jc8A12 ALA 14 HB3 -0.77 0.01 -0.14 -0.04 1.41 0.46