============================================================================= 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 0.323 -4.133 -1.306 -99.200 -91.000 TRP6 2 1.020 2.122 -3.513 -2.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A15 ILE 2 H 0.08 -0.03 0.06 -0.55 8.25 7.82 1jc8A15 ILE 2 HA 0.07 0.01 0.20 -0.75 4.18 3.69 1jc8A15 ILE 2 HB 0.10 0.03 -0.04 -0.04 1.89 1.94 1jc8A15 ILE 2 HG12 0.07 0.01 0.05 -0.04 1.49 1.58 1jc8A15 ILE 2 HG13 0.13 -0.14 0.07 -0.04 1.21 1.23 1jc8A15 ILE 2 HG23 0.04 0.00 0.03 -0.04 0.93 0.96 1jc8A15 ILE 2 HD13 0.05 0.01 -0.00 -0.04 0.88 0.89 1jc8A15 TRP 3 H 0.24 0.02 0.06 -0.55 7.97 7.75 1jc8A15 TRP 3 HA 0.00 0.18 0.58 -0.75 4.62 4.63 1jc8A15 TRP 3 HB2 0.00 0.01 0.04 -0.04 3.23 3.24 1jc8A15 TRP 3 HB3 0.00 -0.03 0.11 -0.04 3.23 3.26 1jc8A15 TRP 3 HD1 0.00 0.09 -0.19 -0.04 7.22 7.08 1jc8A15 TRP 3 HE1 0.00 -0.16 -0.29 -0.04 10.20 9.71 1jc8A15 TRP 3 HE3 0.00 0.01 -0.02 -0.04 7.59 7.55 1jc8A15 TRP 3 HZ2 0.00 -0.09 -0.06 -0.04 7.44 7.24 1jc8A15 TRP 3 HZ3 0.00 0.01 -0.01 -0.04 7.13 7.09 1jc8A15 TRP 3 HH2 0.00 0.03 -0.02 -0.04 7.19 7.16 1jc8A15 GLY 4 H 0.14 0.02 0.03 -0.55 8.43 8.07 1jc8A15 GLY 4 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 1jc8A15 GLY 4 HA3 -0.15 0.16 0.53 -0.51 4.01 4.03 1jc8A15 ASP 5 H -0.48 0.49 0.14 -0.55 8.40 8.00 1jc8A15 ASP 5 HA -0.17 0.08 0.41 -0.75 4.63 4.19 1jc8A15 ASP 5 HB2 -0.08 0.08 -0.22 -0.04 2.71 2.44 1jc8A15 ASP 5 HB3 -0.14 0.04 -0.13 -0.04 2.70 2.43 1jc8A15 SER 6 H -0.03 0.05 -0.10 -0.55 8.46 7.83 1jc8A15 SER 6 HA -0.33 0.19 0.50 -0.75 4.49 4.09 1jc8A15 SER 6 HB2 0.42 -0.02 0.05 -0.04 3.95 4.36 1jc8A15 SER 6 HB3 0.12 -0.07 0.06 -0.04 3.93 4.01 1jc8A15 GLY 7 H -0.02 -0.06 -0.04 -0.55 8.43 7.77 1jc8A15 GLY 7 HA2 -0.03 0.01 0.20 -0.51 4.01 3.68 1jc8A15 GLY 7 HA3 -0.05 0.22 0.60 -0.51 4.01 4.27 1jc8A15 LYS 8 H 0.01 -0.04 -0.06 -0.55 8.42 7.78 1jc8A15 LYS 8 HA 0.01 0.17 0.51 -0.75 4.32 4.25 1jc8A15 LYS 8 HB2 0.02 0.19 -0.25 -0.04 1.87 1.78 1jc8A15 LYS 8 HB3 0.04 -0.15 -0.01 -0.04 1.79 1.63 1jc8A15 LYS 8 HG2 0.01 0.05 0.05 -0.04 1.46 1.54 1jc8A15 LYS 8 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 1jc8A15 LYS 8 HD2 0.03 -0.08 -0.09 -0.04 1.69 1.50 1jc8A15 LYS 8 HD3 0.02 0.02 -0.29 -0.04 1.68 1.39 1jc8A15 LYS 8 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1jc8A15 LYS 8 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1jc8A15 LEU 9 H 0.04 0.06 0.04 -0.55 8.37 7.96 1jc8A15 LEU 9 HA 0.02 0.21 0.71 -0.75 4.35 4.53 1jc8A15 LEU 9 HB2 0.02 0.10 -0.11 -0.04 1.64 1.61 1jc8A15 LEU 9 HB3 0.03 -0.08 0.11 -0.04 1.64 1.66 1jc8A15 LEU 9 HG 0.02 -0.01 -0.10 -0.04 1.64 1.51 1jc8A15 LEU 9 HD13 0.01 0.01 0.04 -0.04 0.93 0.96 1jc8A15 LEU 9 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 1jc8A15 ILE 10 H 0.05 0.15 0.10 -0.55 8.25 7.99 1jc8A15 ILE 10 HA 0.04 0.25 0.57 -0.75 4.18 4.28 1jc8A15 ILE 10 HB 0.04 0.03 0.04 -0.04 1.89 1.95 1jc8A15 ILE 10 HG12 0.04 0.03 0.04 -0.04 1.49 1.55 1jc8A15 ILE 10 HG13 0.03 0.06 0.02 -0.04 1.21 1.28 1jc8A15 ILE 10 HG23 0.06 0.01 -0.00 -0.04 0.93 0.95 1jc8A15 ILE 10 HD13 0.06 0.03 -0.08 -0.04 0.88 0.84 1jc8A15 THR 12 H 0.11 0.17 0.09 -0.55 8.28 8.10 1jc8A15 THR 12 HA 0.32 0.05 0.26 -0.75 4.39 4.26 1jc8A15 THR 12 HB 0.10 0.02 0.12 -0.04 4.32 4.51 1jc8A15 THR 12 HG23 0.06 -0.00 -0.04 -0.04 1.22 1.20 1jc8A15 THR 13 H 0.15 0.13 -0.55 -0.55 8.28 7.47 1jc8A15 THR 13 HA -0.19 0.11 0.57 -0.75 4.39 4.13 1jc8A15 THR 13 HB -0.07 0.12 -0.12 -0.04 4.32 4.21 1jc8A15 THR 13 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1jc8A15 ALA 14 H -0.03 0.22 -0.05 -0.55 8.40 7.99 1jc8A15 ALA 14 HA 0.05 0.20 0.64 -0.75 4.34 4.47 1jc8A15 ALA 14 HB3 0.24 0.06 0.03 -0.04 1.41 1.70