============================================================================= 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 1.993 -3.649 4.810 -99.200 -91.000 TRP6 2 1.020 3.584 -1.949 4.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A20 ILE 2 H -0.18 0.03 -0.15 -0.55 8.25 7.40 1jc8A20 ILE 2 HA 0.01 0.01 0.17 -0.75 4.18 3.61 1jc8A20 ILE 2 HB 0.05 -0.02 0.05 -0.04 1.89 1.93 1jc8A20 ILE 2 HG12 0.11 0.02 -0.14 -0.04 1.49 1.44 1jc8A20 ILE 2 HG13 0.05 0.02 -0.03 -0.04 1.21 1.22 1jc8A20 ILE 2 HG23 0.23 0.04 0.11 -0.04 0.93 1.27 1jc8A20 ILE 2 HD13 0.07 0.00 -0.00 -0.04 0.88 0.90 1jc8A20 TRP 3 H 0.29 0.13 0.05 -0.55 7.97 7.90 1jc8A20 TRP 3 HA 0.00 0.11 0.42 -0.75 4.62 4.39 1jc8A20 TRP 3 HB2 0.00 0.05 0.03 -0.04 3.23 3.27 1jc8A20 TRP 3 HB3 0.00 0.02 0.10 -0.04 3.23 3.30 1jc8A20 TRP 3 HD1 0.00 0.02 0.10 -0.04 7.22 7.29 1jc8A20 TRP 3 HE1 0.00 0.05 0.03 -0.04 10.20 10.24 1jc8A20 TRP 3 HE3 0.00 0.03 -0.18 -0.04 7.59 7.40 1jc8A20 TRP 3 HZ2 0.00 -0.02 -0.09 -0.04 7.44 7.29 1jc8A20 TRP 3 HZ3 0.00 0.04 -0.01 -0.04 7.13 7.11 1jc8A20 TRP 3 HH2 0.00 0.12 -0.01 -0.04 7.19 7.26 1jc8A20 GLY 4 H -0.87 0.01 -0.22 -0.55 8.43 6.80 1jc8A20 GLY 4 HA2 -0.20 0.12 0.30 -0.51 4.01 3.71 1jc8A20 GLY 4 HA3 -0.23 0.07 0.42 -0.51 4.01 3.76 1jc8A20 ASP 5 H -0.75 0.30 0.09 -0.55 8.40 7.50 1jc8A20 ASP 5 HA -0.51 0.08 0.57 -0.75 4.63 4.02 1jc8A20 ASP 5 HB2 -0.21 0.11 -0.20 -0.04 2.71 2.37 1jc8A20 ASP 5 HB3 -0.17 0.05 -0.10 -0.04 2.70 2.44 1jc8A20 SER 6 H -0.18 0.10 0.01 -0.55 8.46 7.84 1jc8A20 SER 6 HA 0.27 0.13 0.42 -0.75 4.49 4.55 1jc8A20 SER 6 HB2 0.10 0.01 0.13 -0.04 3.95 4.14 1jc8A20 SER 6 HB3 0.03 -0.02 0.10 -0.04 3.93 3.99 1jc8A20 GLY 7 H -0.02 -0.05 -0.08 -0.55 8.43 7.74 1jc8A20 GLY 7 HA2 0.00 0.02 0.20 -0.51 4.01 3.72 1jc8A20 GLY 7 HA3 0.03 0.21 0.56 -0.51 4.01 4.30 1jc8A20 LYS 8 H 0.01 -0.04 -0.06 -0.55 8.42 7.76 1jc8A20 LYS 8 HA 0.01 0.16 0.50 -0.75 4.32 4.24 1jc8A20 LYS 8 HB2 0.03 0.21 -0.19 -0.04 1.87 1.88 1jc8A20 LYS 8 HB3 0.03 -0.15 -0.03 -0.04 1.79 1.60 1jc8A20 LYS 8 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.27 1jc8A20 LYS 8 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 1jc8A20 LYS 8 HD2 0.02 0.05 -0.03 -0.04 1.69 1.70 1jc8A20 LYS 8 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1jc8A20 LYS 8 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1jc8A20 LYS 8 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 1jc8A20 LEU 9 H 0.01 0.05 0.05 -0.55 8.37 7.94 1jc8A20 LEU 9 HA -0.00 0.20 0.67 -0.75 4.35 4.47 1jc8A20 LEU 9 HB2 0.00 0.11 -0.13 -0.04 1.64 1.59 1jc8A20 LEU 9 HB3 0.01 -0.08 0.08 -0.04 1.64 1.61 1jc8A20 LEU 9 HG -0.00 -0.01 -0.12 -0.04 1.64 1.46 1jc8A20 LEU 9 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 1jc8A20 LEU 9 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1jc8A20 ILE 10 H 0.01 0.14 0.10 -0.55 8.25 7.95 1jc8A20 ILE 10 HA -0.01 0.24 0.53 -0.75 4.18 4.18 1jc8A20 ILE 10 HB 0.00 0.04 0.02 -0.04 1.89 1.91 1jc8A20 ILE 10 HG12 -0.01 0.03 -0.00 -0.04 1.49 1.47 1jc8A20 ILE 10 HG13 0.00 0.04 -0.03 -0.04 1.21 1.18 1jc8A20 ILE 10 HG23 0.02 0.00 0.04 -0.04 0.93 0.95 1jc8A20 ILE 10 HD13 -0.01 0.00 -0.43 -0.04 0.88 0.40 1jc8A20 THR 12 H -0.07 0.17 0.08 -0.55 8.28 7.91 1jc8A20 THR 12 HA -0.14 0.03 0.25 -0.75 4.39 3.77 1jc8A20 THR 12 HB -0.05 0.01 0.06 -0.04 4.32 4.29 1jc8A20 THR 12 HG23 -0.07 0.02 0.07 -0.04 1.22 1.20 1jc8A20 THR 13 H -0.15 0.14 0.16 -0.55 8.28 7.87 1jc8A20 THR 13 HA 0.03 0.18 0.65 -0.75 4.39 4.50 1jc8A20 THR 13 HB 0.19 0.05 0.09 -0.04 4.32 4.61 1jc8A20 THR 13 HG23 0.06 0.03 0.04 -0.04 1.22 1.31 1jc8A20 ALA 14 H 0.01 0.36 -0.12 -0.55 8.40 8.11 1jc8A20 ALA 14 HA 0.05 0.12 0.38 -0.75 4.34 4.14 1jc8A20 ALA 14 HB3 0.01 0.03 0.01 -0.04 1.41 1.42