============================================================================= 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 -8.878 -3.335 -0.913 -99.200 -91.000 TRP6 2 1.020 -8.681 -5.326 -2.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jd8A4 ILE 2 H 0.04 0.09 0.01 -0.55 8.25 7.84 1jd8A4 ILE 2 HA 0.05 -0.08 0.19 -0.75 4.18 3.59 1jd8A4 ILE 2 HB -0.08 0.17 -0.03 -0.04 1.89 1.91 1jd8A4 ILE 2 HG12 -0.07 0.00 0.02 -0.04 1.49 1.40 1jd8A4 ILE 2 HG13 -0.04 -0.03 0.02 -0.04 1.21 1.12 1jd8A4 ILE 2 HG23 -0.00 -0.03 -0.02 -0.04 0.93 0.83 1jd8A4 ILE 2 HD13 -0.21 -0.04 0.01 -0.04 0.88 0.60 1jd8A4 TRP 3 H 0.18 0.16 0.09 -0.55 7.97 7.85 1jd8A4 TRP 3 HA 0.00 0.26 0.88 -0.75 4.62 5.01 1jd8A4 TRP 3 HB2 0.00 -0.02 0.05 -0.04 3.23 3.22 1jd8A4 TRP 3 HB3 0.00 -0.00 0.01 -0.04 3.23 3.19 1jd8A4 TRP 3 HD1 0.00 -0.01 -0.26 -0.04 7.22 6.91 1jd8A4 TRP 3 HE1 0.00 0.00 -0.05 -0.04 10.20 10.11 1jd8A4 TRP 3 HE3 0.00 0.00 0.08 -0.04 7.59 7.63 1jd8A4 TRP 3 HZ2 0.00 0.03 0.01 -0.04 7.44 7.43 1jd8A4 TRP 3 HZ3 0.00 0.01 0.03 -0.04 7.13 7.13 1jd8A4 TRP 3 HH2 0.00 0.02 0.02 -0.04 7.19 7.19 1jd8A4 GLY 4 H 0.14 0.23 0.17 -0.55 8.43 8.42 1jd8A4 GLY 4 HA2 0.10 -0.00 0.26 -0.51 4.01 3.85 1jd8A4 GLY 4 HA3 0.10 0.12 0.47 -0.51 4.01 4.19 1jd8A4 SER 6 H -0.01 0.26 -0.10 -0.55 8.46 8.06 1jd8A4 SER 6 HA 0.01 -0.11 0.21 -0.75 4.49 3.84 1jd8A4 SER 6 HB2 0.02 -0.01 -0.01 -0.04 3.95 3.91 1jd8A4 SER 6 HB3 0.03 -0.00 0.10 -0.04 3.93 4.01 1jd8A4 GLY 7 H -0.01 0.13 -0.07 -0.55 8.43 7.93 1jd8A4 GLY 7 HA2 -0.02 0.08 0.44 -0.51 4.01 4.01 1jd8A4 GLY 7 HA3 -0.02 0.07 0.33 -0.51 4.01 3.87 1jd8A4 LYS 8 H -0.01 0.22 -0.05 -0.55 8.42 8.02 1jd8A4 LYS 8 HA -0.01 0.15 0.52 -0.75 4.32 4.23 1jd8A4 LYS 8 HB2 -0.01 0.14 -0.16 -0.04 1.87 1.80 1jd8A4 LYS 8 HB3 -0.01 -0.13 0.11 -0.04 1.79 1.72 1jd8A4 LYS 8 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.39 1jd8A4 LYS 8 HG3 -0.01 0.05 0.08 -0.04 1.46 1.54 1jd8A4 LYS 8 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1jd8A4 LYS 8 HD3 -0.01 0.03 0.01 -0.04 1.68 1.68 1jd8A4 LYS 8 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 1jd8A4 LYS 8 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 1jd8A4 LEU 9 H -0.01 0.12 0.14 -0.55 8.37 8.07 1jd8A4 LEU 9 HA -0.01 0.19 0.69 -0.75 4.35 4.47 1jd8A4 LEU 9 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 1jd8A4 LEU 9 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1jd8A4 LEU 9 HG -0.01 0.01 0.02 -0.04 1.64 1.62 1jd8A4 LEU 9 HD13 -0.00 0.02 0.02 -0.04 0.93 0.92 1jd8A4 LEU 9 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1jd8A4 ILE 10 H -0.02 0.03 -0.01 -0.55 8.25 7.71 1jd8A4 ILE 10 HA -0.01 0.16 0.81 -0.75 4.18 4.39 1jd8A4 ILE 10 HB -0.02 -0.03 0.02 -0.04 1.89 1.82 1jd8A4 ILE 10 HG12 -0.02 -0.07 0.03 -0.04 1.49 1.39 1jd8A4 ILE 10 HG13 -0.03 0.04 -0.10 -0.04 1.21 1.08 1jd8A4 ILE 10 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.83 1jd8A4 ILE 10 HD13 -0.03 0.03 -0.02 -0.04 0.88 0.81 1jd8A4 ASP 11 H -0.01 0.13 0.08 -0.55 8.40 8.05 1jd8A4 ASP 11 HA -0.01 0.10 0.41 -0.75 4.63 4.38 1jd8A4 ASP 11 HB2 -0.01 0.03 -0.01 -0.04 2.71 2.68 1jd8A4 ASP 11 HB3 -0.01 -0.03 0.06 -0.04 2.70 2.69 1jd8A4 THR 12 H -0.02 -0.02 -0.04 -0.55 8.28 7.65 1jd8A4 THR 12 HA -0.04 0.08 0.34 -0.75 4.39 4.01 1jd8A4 THR 12 HB -0.05 0.03 0.00 -0.04 4.32 4.26 1jd8A4 THR 12 HG23 -0.02 -0.00 0.03 -0.04 1.22 1.19 1jd8A4 THR 13 H -0.09 0.31 0.16 -0.55 8.28 8.11 1jd8A4 THR 13 HA -0.16 0.02 0.60 -0.75 4.39 4.09 1jd8A4 THR 13 HB -0.15 0.02 -0.11 -0.04 4.32 4.03 1jd8A4 THR 13 HG23 -0.07 0.00 -0.27 -0.04 1.22 0.85 1jd8A4 ALA 14 H -0.33 0.17 0.01 -0.55 8.40 7.70 1jd8A4 ALA 14 HA -1.46 0.18 0.68 -0.75 4.34 2.99 1jd8A4 ALA 14 HB3 -0.54 0.01 -0.00 -0.04 1.41 0.83