============================================================================= 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 0.026 -3.587 -5.887 -99.200 -91.000 TRP6 2 1.020 -1.281 -3.510 -3.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jd8A12 ILE 2 H 0.00 0.11 0.09 -0.55 8.25 7.90 1jd8A12 ILE 2 HA -0.01 -0.09 0.22 -0.75 4.18 3.54 1jd8A12 ILE 2 HB -0.09 -0.01 0.01 -0.04 1.89 1.76 1jd8A12 ILE 2 HG12 -0.03 -0.01 0.04 -0.04 1.49 1.44 1jd8A12 ILE 2 HG13 -0.07 -0.00 0.01 -0.04 1.21 1.11 1jd8A12 ILE 2 HG23 -0.28 0.04 -0.04 -0.04 0.93 0.62 1jd8A12 ILE 2 HD13 -0.03 -0.00 0.03 -0.04 0.88 0.83 1jd8A12 TRP 3 H -0.16 0.09 0.09 -0.55 7.97 7.44 1jd8A12 TRP 3 HA 0.00 0.11 0.60 -0.75 4.62 4.58 1jd8A12 TRP 3 HB2 0.00 -0.07 0.14 -0.04 3.23 3.26 1jd8A12 TRP 3 HB3 0.00 0.05 0.08 -0.04 3.23 3.32 1jd8A12 TRP 3 HD1 0.00 -0.04 0.04 -0.04 7.22 7.19 1jd8A12 TRP 3 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.13 1jd8A12 TRP 3 HE3 0.00 0.11 -0.17 -0.04 7.59 7.49 1jd8A12 TRP 3 HZ2 0.00 0.00 -0.05 -0.04 7.44 7.36 1jd8A12 TRP 3 HZ3 0.00 0.04 -0.30 -0.04 7.13 6.83 1jd8A12 TRP 3 HH2 0.00 -0.03 -0.13 -0.04 7.19 6.98 1jd8A12 GLY 4 H 0.31 0.15 0.16 -0.55 8.43 8.50 1jd8A12 GLY 4 HA2 -0.07 0.20 0.61 -0.51 4.01 4.25 1jd8A12 GLY 4 HA3 0.07 0.06 0.22 -0.51 4.01 3.84 1jd8A12 SER 6 H 0.14 0.28 0.14 -0.55 8.46 8.47 1jd8A12 SER 6 HA 0.05 -0.11 0.27 -0.75 4.49 3.95 1jd8A12 SER 6 HB2 0.05 -0.05 -0.06 -0.04 3.95 3.85 1jd8A12 SER 6 HB3 0.06 0.01 -0.20 -0.04 3.93 3.76 1jd8A12 GLY 7 H 0.03 0.14 -0.03 -0.55 8.43 8.02 1jd8A12 GLY 7 HA2 0.01 0.07 0.41 -0.51 4.01 4.00 1jd8A12 GLY 7 HA3 0.01 0.08 0.45 -0.51 4.01 4.04 1jd8A12 LYS 8 H 0.01 0.19 -0.04 -0.55 8.42 8.03 1jd8A12 LYS 8 HA 0.01 0.14 0.51 -0.75 4.32 4.22 1jd8A12 LYS 8 HB2 0.00 0.16 -0.10 -0.04 1.87 1.89 1jd8A12 LYS 8 HB3 -0.00 -0.12 0.09 -0.04 1.79 1.72 1jd8A12 LYS 8 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 1jd8A12 LYS 8 HG3 0.00 -0.00 -0.06 -0.04 1.46 1.36 1jd8A12 LYS 8 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1jd8A12 LYS 8 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1jd8A12 LYS 8 HE2 0.01 0.15 0.13 -0.04 2.99 3.24 1jd8A12 LYS 8 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 1jd8A12 LEU 9 H -0.00 0.13 0.14 -0.55 8.37 8.09 1jd8A12 LEU 9 HA 0.00 0.19 0.69 -0.75 4.35 4.49 1jd8A12 LEU 9 HB2 -0.00 0.00 0.06 -0.04 1.64 1.66 1jd8A12 LEU 9 HB3 -0.00 0.03 0.08 -0.04 1.64 1.70 1jd8A12 LEU 9 HG -0.00 -0.05 -0.02 -0.04 1.64 1.53 1jd8A12 LEU 9 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1jd8A12 LEU 9 HD23 0.00 0.03 -0.04 -0.04 0.89 0.83 1jd8A12 ILE 10 H -0.00 0.04 -0.02 -0.55 8.25 7.72 1jd8A12 ILE 10 HA -0.00 0.17 0.79 -0.75 4.18 4.39 1jd8A12 ILE 10 HB -0.04 -0.01 -0.02 -0.04 1.89 1.78 1jd8A12 ILE 10 HG12 -0.04 0.05 -0.06 -0.04 1.49 1.40 1jd8A12 ILE 10 HG13 -0.03 -0.12 -0.00 -0.04 1.21 1.02 1jd8A12 ILE 10 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 1jd8A12 ILE 10 HD13 -0.08 0.04 -0.33 -0.04 0.88 0.47 1jd8A12 ASP 11 H 0.02 0.16 0.04 -0.55 8.40 8.07 1jd8A12 ASP 11 HA 0.08 0.10 0.38 -0.75 4.63 4.44 1jd8A12 ASP 11 HB2 0.09 0.04 -0.00 -0.04 2.71 2.80 1jd8A12 ASP 11 HB3 0.12 -0.01 0.07 -0.04 2.70 2.84 1jd8A12 THR 12 H -0.11 0.05 -0.07 -0.55 8.28 7.60 1jd8A12 THR 12 HA -1.30 0.08 0.43 -0.75 4.39 2.85 1jd8A12 THR 12 HB -0.55 -0.02 0.02 -0.04 4.32 3.74 1jd8A12 THR 12 HG23 -0.19 -0.00 0.06 -0.04 1.22 1.04 1jd8A12 THR 13 H -0.30 0.33 0.17 -0.55 8.28 7.93 1jd8A12 THR 13 HA -0.15 0.12 0.66 -0.75 4.39 4.27 1jd8A12 THR 13 HB -0.04 -0.03 0.05 -0.04 4.32 4.25 1jd8A12 THR 13 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.11 1jd8A12 ALA 14 H -0.08 0.12 0.09 -0.55 8.40 7.99 1jd8A12 ALA 14 HA -0.07 0.18 0.38 -0.75 4.34 4.08 1jd8A12 ALA 14 HB3 0.07 0.01 0.09 -0.04 1.41 1.54