============================================================================= 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 -9.387 -3.768 -2.387 -99.200 -91.000 TRP6 2 1.020 -9.419 -5.528 -0.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jd8A10 ILE 2 H -0.03 0.04 0.03 -0.55 8.25 7.73 1jd8A10 ILE 2 HA 0.11 -0.11 0.16 -0.75 4.18 3.59 1jd8A10 ILE 2 HB 0.05 -0.02 -0.10 -0.04 1.89 1.78 1jd8A10 ILE 2 HG12 -0.00 0.01 -0.04 -0.04 1.49 1.41 1jd8A10 ILE 2 HG13 -0.03 -0.03 -0.03 -0.04 1.21 1.07 1jd8A10 ILE 2 HG23 0.03 -0.01 -0.00 -0.04 0.93 0.90 1jd8A10 ILE 2 HD13 -0.01 0.02 -0.31 -0.04 0.88 0.54 1jd8A10 TRP 3 H 0.28 0.09 0.03 -0.55 7.97 7.83 1jd8A10 TRP 3 HA 0.00 0.27 0.89 -0.75 4.62 5.03 1jd8A10 TRP 3 HB2 0.00 -0.05 0.18 -0.04 3.23 3.32 1jd8A10 TRP 3 HB3 0.00 -0.01 0.05 -0.04 3.23 3.23 1jd8A10 TRP 3 HD1 0.00 -0.05 -0.08 -0.04 7.22 7.05 1jd8A10 TRP 3 HE1 0.00 -0.03 -0.03 -0.04 10.20 10.11 1jd8A10 TRP 3 HE3 0.00 0.02 0.02 -0.04 7.59 7.59 1jd8A10 TRP 3 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.39 1jd8A10 TRP 3 HZ3 0.00 -0.01 -0.00 -0.04 7.13 7.08 1jd8A10 TRP 3 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 1jd8A10 GLY 4 H 0.03 0.64 0.21 -0.55 8.43 8.76 1jd8A10 GLY 4 HA2 0.09 0.01 0.22 -0.51 4.01 3.82 1jd8A10 GLY 4 HA3 0.07 0.13 0.48 -0.51 4.01 4.17 1jd8A10 SER 6 H -0.02 0.22 -0.05 -0.55 8.46 8.07 1jd8A10 SER 6 HA -0.00 -0.10 0.20 -0.75 4.49 3.83 1jd8A10 SER 6 HB2 0.00 -0.02 0.05 -0.04 3.95 3.95 1jd8A10 SER 6 HB3 0.00 0.01 -0.05 -0.04 3.93 3.85 1jd8A10 GLY 7 H -0.01 0.13 -0.08 -0.55 8.43 7.92 1jd8A10 GLY 7 HA2 -0.02 0.11 0.50 -0.51 4.01 4.10 1jd8A10 GLY 7 HA3 -0.02 0.05 0.31 -0.51 4.01 3.84 1jd8A10 LYS 8 H -0.01 0.19 -0.05 -0.55 8.42 8.00 1jd8A10 LYS 8 HA -0.01 0.16 0.56 -0.75 4.32 4.28 1jd8A10 LYS 8 HB2 -0.01 0.14 -0.12 -0.04 1.87 1.84 1jd8A10 LYS 8 HB3 -0.01 -0.12 0.11 -0.04 1.79 1.73 1jd8A10 LYS 8 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1jd8A10 LYS 8 HG3 -0.01 0.05 0.06 -0.04 1.46 1.52 1jd8A10 LYS 8 HD2 -0.01 0.03 0.01 -0.04 1.69 1.69 1jd8A10 LYS 8 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1jd8A10 LYS 8 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1jd8A10 LYS 8 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1jd8A10 LEU 9 H -0.01 0.10 0.15 -0.55 8.37 8.06 1jd8A10 LEU 9 HA -0.01 0.20 0.74 -0.75 4.35 4.53 1jd8A10 LEU 9 HB2 -0.01 0.02 0.04 -0.04 1.64 1.65 1jd8A10 LEU 9 HB3 -0.01 -0.02 0.12 -0.04 1.64 1.69 1jd8A10 LEU 9 HG -0.01 -0.01 -0.10 -0.04 1.64 1.48 1jd8A10 LEU 9 HD13 -0.01 0.01 0.05 -0.04 0.93 0.95 1jd8A10 LEU 9 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 1jd8A10 ILE 10 H -0.02 0.03 0.09 -0.55 8.25 7.80 1jd8A10 ILE 10 HA -0.01 0.16 0.78 -0.75 4.18 4.35 1jd8A10 ILE 10 HB -0.02 -0.04 0.06 -0.04 1.89 1.84 1jd8A10 ILE 10 HG12 -0.02 -0.06 0.07 -0.04 1.49 1.45 1jd8A10 ILE 10 HG13 -0.03 0.04 -0.03 -0.04 1.21 1.15 1jd8A10 ILE 10 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.87 1jd8A10 ILE 10 HD13 -0.03 0.02 0.00 -0.04 0.88 0.83 1jd8A10 ASP 11 H -0.01 0.13 0.12 -0.55 8.40 8.09 1jd8A10 ASP 11 HA -0.02 0.12 0.46 -0.75 4.63 4.44 1jd8A10 ASP 11 HB2 -0.01 0.03 0.00 -0.04 2.71 2.70 1jd8A10 ASP 11 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.69 1jd8A10 THR 12 H -0.03 -0.02 -0.05 -0.55 8.28 7.63 1jd8A10 THR 12 HA -0.05 0.07 0.40 -0.75 4.39 4.05 1jd8A10 THR 12 HB -0.03 -0.01 0.09 -0.04 4.32 4.33 1jd8A10 THR 12 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.18 1jd8A10 THR 13 H -0.11 0.29 0.23 -0.55 8.28 8.15 1jd8A10 THR 13 HA -0.16 -0.01 0.68 -0.75 4.39 4.15 1jd8A10 THR 13 HB -0.11 0.07 -0.02 -0.04 4.32 4.21 1jd8A10 THR 13 HG23 -0.06 0.03 -0.27 -0.04 1.22 0.88 1jd8A10 ALA 14 H -0.34 0.09 0.01 -0.55 8.40 7.62 1jd8A10 ALA 14 HA -1.39 0.16 0.65 -0.75 4.34 3.00 1jd8A10 ALA 14 HB3 -1.13 0.01 -0.01 -0.04 1.41 0.24