============================================================================= 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 -3.228 -2.989 -6.285 -99.200 -91.000 TRP6 2 1.020 -2.614 -1.672 -8.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A6 ILE 2 H -0.09 -0.03 0.06 -0.55 8.25 7.64 1jc8A6 ILE 2 HA -0.17 0.01 0.19 -0.75 4.18 3.45 1jc8A6 ILE 2 HB -0.55 0.02 -0.05 -0.04 1.89 1.27 1jc8A6 ILE 2 HG12 -0.48 0.01 0.04 -0.04 1.49 1.02 1jc8A6 ILE 2 HG13 -1.13 -0.14 0.05 -0.04 1.21 -0.06 1jc8A6 ILE 2 HG23 -0.23 0.00 0.02 -0.04 0.93 0.68 1jc8A6 ILE 2 HD13 -1.12 0.01 -0.01 -0.04 0.88 -0.28 1jc8A6 TRP 3 H -0.07 0.02 0.05 -0.55 7.97 7.43 1jc8A6 TRP 3 HA 0.00 0.19 0.59 -0.75 4.62 4.65 1jc8A6 TRP 3 HB2 0.00 -0.04 0.04 -0.04 3.23 3.19 1jc8A6 TRP 3 HB3 0.00 0.04 -0.11 -0.04 3.23 3.11 1jc8A6 TRP 3 HD1 0.00 0.08 -0.03 -0.04 7.22 7.23 1jc8A6 TRP 3 HE1 0.00 0.03 -0.03 -0.04 10.20 10.16 1jc8A6 TRP 3 HE3 0.00 -0.05 0.02 -0.04 7.59 7.51 1jc8A6 TRP 3 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.39 1jc8A6 TRP 3 HZ3 0.00 -0.01 0.00 -0.04 7.13 7.08 1jc8A6 TRP 3 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 1jc8A6 GLY 4 H 0.24 0.03 -0.00 -0.55 8.43 8.15 1jc8A6 GLY 4 HA2 0.08 0.00 0.31 -0.51 4.01 3.90 1jc8A6 GLY 4 HA3 0.08 0.18 0.59 -0.51 4.01 4.35 1jc8A6 ASP 5 H 0.09 0.47 0.03 -0.55 8.40 8.44 1jc8A6 ASP 5 HA 0.04 0.08 0.47 -0.75 4.63 4.47 1jc8A6 ASP 5 HB2 0.03 0.08 -0.21 -0.04 2.71 2.57 1jc8A6 ASP 5 HB3 0.03 0.05 -0.11 -0.04 2.70 2.63 1jc8A6 SER 6 H -0.00 0.06 -0.07 -0.55 8.46 7.90 1jc8A6 SER 6 HA -0.01 0.15 0.44 -0.75 4.49 4.32 1jc8A6 SER 6 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 1jc8A6 SER 6 HB3 -0.03 0.04 -0.01 -0.04 3.93 3.88 1jc8A6 GLY 7 H -0.00 -0.05 -0.07 -0.55 8.43 7.77 1jc8A6 GLY 7 HA2 0.00 0.01 0.20 -0.51 4.01 3.72 1jc8A6 GLY 7 HA3 0.01 0.20 0.53 -0.51 4.01 4.23 1jc8A6 LYS 8 H -0.01 -0.03 -0.10 -0.55 8.42 7.74 1jc8A6 LYS 8 HA -0.00 0.16 0.50 -0.75 4.32 4.22 1jc8A6 LYS 8 HB2 -0.01 0.21 -0.18 -0.04 1.87 1.85 1jc8A6 LYS 8 HB3 -0.01 -0.14 -0.01 -0.04 1.79 1.58 1jc8A6 LYS 8 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.26 1jc8A6 LYS 8 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 1jc8A6 LYS 8 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.68 1jc8A6 LYS 8 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.56 1jc8A6 LYS 8 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1jc8A6 LYS 8 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1jc8A6 LEU 9 H -0.01 0.08 0.05 -0.55 8.37 7.94 1jc8A6 LEU 9 HA -0.01 0.21 0.75 -0.75 4.35 4.56 1jc8A6 LEU 9 HB2 -0.01 -0.07 0.12 -0.04 1.64 1.64 1jc8A6 LEU 9 HB3 -0.01 0.04 0.04 -0.04 1.64 1.67 1jc8A6 LEU 9 HG -0.01 -0.01 -0.33 -0.04 1.64 1.24 1jc8A6 LEU 9 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 1jc8A6 LEU 9 HD23 -0.01 0.03 0.05 -0.04 0.89 0.93 1jc8A6 ILE 10 H -0.02 0.15 0.10 -0.55 8.25 7.93 1jc8A6 ILE 10 HA -0.01 0.24 0.57 -0.75 4.18 4.22 1jc8A6 ILE 10 HB -0.02 0.05 0.00 -0.04 1.89 1.88 1jc8A6 ILE 10 HG12 -0.03 0.06 -0.10 -0.04 1.49 1.38 1jc8A6 ILE 10 HG13 -0.03 -0.05 -0.37 -0.04 1.21 0.71 1jc8A6 ILE 10 HG23 -0.03 0.01 0.02 -0.04 0.93 0.89 1jc8A6 ILE 10 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 1jc8A6 THR 12 H -0.02 0.17 0.06 -0.55 8.28 7.95 1jc8A6 THR 12 HA -0.02 -0.01 0.23 -0.75 4.39 3.84 1jc8A6 THR 12 HB -0.00 0.02 0.13 -0.04 4.32 4.43 1jc8A6 THR 12 HG23 -0.01 -0.00 0.08 -0.04 1.22 1.24 1jc8A6 THR 13 H -0.08 0.17 0.22 -0.55 8.28 8.04 1jc8A6 THR 13 HA -0.13 0.13 0.62 -0.75 4.39 4.25 1jc8A6 THR 13 HB -0.08 0.04 0.10 -0.04 4.32 4.34 1jc8A6 THR 13 HG23 -0.09 0.00 -0.00 -0.04 1.22 1.09 1jc8A6 ALA 14 H -0.33 0.26 -0.10 -0.55 8.40 7.68 1jc8A6 ALA 14 HA -0.50 0.20 0.37 -0.75 4.34 3.66 1jc8A6 ALA 14 HB3 -0.54 0.03 -0.15 -0.04 1.41 0.71