============================================================================= 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 -6.366 -4.148 0.157 -99.200 -91.000 TRP6 2 1.020 -5.553 -5.678 -1.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jd8A1 ILE 2 H -0.43 0.08 0.08 -0.55 8.25 7.43 1jd8A1 ILE 2 HA -0.51 -0.08 0.20 -0.75 4.18 3.03 1jd8A1 ILE 2 HB -0.15 -0.02 -0.06 -0.04 1.89 1.62 1jd8A1 ILE 2 HG12 -0.16 -0.00 0.02 -0.04 1.49 1.30 1jd8A1 ILE 2 HG13 -0.16 0.00 -0.05 -0.04 1.21 0.97 1jd8A1 ILE 2 HG23 -0.16 -0.00 0.02 -0.04 0.93 0.74 1jd8A1 ILE 2 HD13 -0.07 -0.00 -0.05 -0.04 0.88 0.72 1jd8A1 TRP 3 H -0.12 0.17 0.08 -0.55 7.97 7.55 1jd8A1 TRP 3 HA 0.00 0.17 0.81 -0.75 4.62 4.84 1jd8A1 TRP 3 HB2 0.00 -0.12 -0.03 -0.04 3.23 3.04 1jd8A1 TRP 3 HB3 0.00 0.07 -0.01 -0.04 3.23 3.25 1jd8A1 TRP 3 HD1 0.00 0.06 0.06 -0.04 7.22 7.29 1jd8A1 TRP 3 HE1 0.00 -0.01 -0.02 -0.04 10.20 10.13 1jd8A1 TRP 3 HE3 0.00 -0.06 -0.10 -0.04 7.59 7.38 1jd8A1 TRP 3 HZ2 0.00 0.01 -0.04 -0.04 7.44 7.37 1jd8A1 TRP 3 HZ3 0.00 -0.00 -0.05 -0.04 7.13 7.03 1jd8A1 TRP 3 HH2 0.00 0.01 -0.04 -0.04 7.19 7.12 1jd8A1 GLY 4 H 0.18 0.18 0.10 -0.55 8.43 8.34 1jd8A1 GLY 4 HA2 0.07 0.10 0.27 -0.51 4.01 3.94 1jd8A1 GLY 4 HA3 0.07 0.07 0.23 -0.51 4.01 3.88 1jd8A1 SER 6 H 0.03 0.38 0.03 -0.55 8.46 8.35 1jd8A1 SER 6 HA 0.01 -0.13 0.27 -0.75 4.49 3.89 1jd8A1 SER 6 HB2 0.02 0.01 -0.15 -0.04 3.95 3.79 1jd8A1 SER 6 HB3 0.01 -0.01 -0.07 -0.04 3.93 3.83 1jd8A1 GLY 7 H 0.01 0.12 -0.01 -0.55 8.43 8.00 1jd8A1 GLY 7 HA2 -0.00 0.05 0.37 -0.51 4.01 3.92 1jd8A1 GLY 7 HA3 -0.01 0.11 0.46 -0.51 4.01 4.06 1jd8A1 LYS 8 H -0.00 0.25 -0.07 -0.55 8.42 8.04 1jd8A1 LYS 8 HA -0.00 0.13 0.49 -0.75 4.32 4.18 1jd8A1 LYS 8 HB2 -0.00 0.16 -0.08 -0.04 1.87 1.91 1jd8A1 LYS 8 HB3 -0.01 -0.12 0.08 -0.04 1.79 1.71 1jd8A1 LYS 8 HG2 -0.00 -0.00 -0.08 -0.04 1.46 1.34 1jd8A1 LYS 8 HG3 -0.00 0.04 0.06 -0.04 1.46 1.51 1jd8A1 LYS 8 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 1jd8A1 LYS 8 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1jd8A1 LYS 8 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1jd8A1 LYS 8 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1jd8A1 LEU 9 H -0.01 0.11 0.13 -0.55 8.37 8.06 1jd8A1 LEU 9 HA -0.00 0.17 0.63 -0.75 4.35 4.40 1jd8A1 LEU 9 HB2 -0.00 0.01 0.07 -0.04 1.64 1.68 1jd8A1 LEU 9 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.71 1jd8A1 LEU 9 HG -0.00 0.00 0.01 -0.04 1.64 1.61 1jd8A1 LEU 9 HD13 -0.00 -0.00 -0.14 -0.04 0.93 0.74 1jd8A1 LEU 9 HD23 -0.00 0.01 0.05 -0.04 0.89 0.90 1jd8A1 ILE 10 H -0.01 0.05 0.03 -0.55 8.25 7.77 1jd8A1 ILE 10 HA 0.00 0.14 0.77 -0.75 4.18 4.34 1jd8A1 ILE 10 HB -0.01 -0.01 -0.01 -0.04 1.89 1.82 1jd8A1 ILE 10 HG12 -0.03 -0.07 0.04 -0.04 1.49 1.39 1jd8A1 ILE 10 HG13 -0.03 0.04 -0.10 -0.04 1.21 1.08 1jd8A1 ILE 10 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 1jd8A1 ILE 10 HD13 -0.06 0.04 -0.03 -0.04 0.88 0.79 1jd8A1 ASP 11 H 0.01 0.11 0.06 -0.55 8.40 8.03 1jd8A1 ASP 11 HA 0.02 0.10 0.37 -0.75 4.63 4.37 1jd8A1 ASP 11 HB2 0.02 0.05 -0.02 -0.04 2.71 2.73 1jd8A1 ASP 11 HB3 0.04 -0.05 0.10 -0.04 2.70 2.75 1jd8A1 THR 12 H 0.05 -0.00 -0.01 -0.55 8.28 7.77 1jd8A1 THR 12 HA 0.17 0.07 0.20 -0.75 4.39 4.07 1jd8A1 THR 12 HB 0.23 0.02 -0.08 -0.04 4.32 4.44 1jd8A1 THR 12 HG23 0.22 0.01 0.02 -0.04 1.22 1.43 1jd8A1 THR 13 H 0.12 0.16 0.03 -0.55 8.28 8.04 1jd8A1 THR 13 HA -0.14 0.15 0.71 -0.75 4.39 4.35 1jd8A1 THR 13 HB -0.04 -0.05 0.14 -0.04 4.32 4.33 1jd8A1 THR 13 HG23 -0.00 0.04 0.15 -0.04 1.22 1.36 1jd8A1 ALA 14 H -0.48 0.31 -0.19 -0.55 8.40 7.49 1jd8A1 ALA 14 HA -1.62 0.17 0.41 -0.75 4.34 2.55 1jd8A1 ALA 14 HB3 -1.18 0.01 -0.03 -0.04 1.41 0.17