============================================================================= 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 -8.679 -2.538 -2.868 -99.200 -91.000 TRP6 2 1.020 -8.852 -4.332 -1.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jd8A9 ILE 2 H -0.08 0.09 0.07 -0.55 8.25 7.79 1jd8A9 ILE 2 HA 0.05 -0.13 0.23 -0.75 4.18 3.58 1jd8A9 ILE 2 HB -0.05 0.18 -0.00 -0.04 1.89 1.97 1jd8A9 ILE 2 HG12 -0.07 0.02 0.01 -0.04 1.49 1.41 1jd8A9 ILE 2 HG13 -0.08 -0.08 0.02 -0.04 1.21 1.02 1jd8A9 ILE 2 HG23 -0.00 -0.03 -0.01 -0.04 0.93 0.84 1jd8A9 ILE 2 HD13 -0.21 0.00 -0.09 -0.04 0.88 0.54 1jd8A9 TRP 3 H 0.16 0.16 0.15 -0.55 7.97 7.89 1jd8A9 TRP 3 HA 0.00 0.26 0.76 -0.75 4.62 4.89 1jd8A9 TRP 3 HB2 0.00 -0.02 0.01 -0.04 3.23 3.18 1jd8A9 TRP 3 HB3 0.00 -0.04 0.02 -0.04 3.23 3.17 1jd8A9 TRP 3 HD1 0.00 -0.03 -0.22 -0.04 7.22 6.93 1jd8A9 TRP 3 HE1 0.00 -0.00 -0.03 -0.04 10.20 10.13 1jd8A9 TRP 3 HE3 0.00 -0.06 0.06 -0.04 7.59 7.55 1jd8A9 TRP 3 HZ2 0.00 0.02 0.02 -0.04 7.44 7.43 1jd8A9 TRP 3 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.10 1jd8A9 TRP 3 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 1jd8A9 GLY 4 H 0.33 0.13 0.05 -0.55 8.43 8.40 1jd8A9 GLY 4 HA2 0.13 0.01 0.22 -0.51 4.01 3.86 1jd8A9 GLY 4 HA3 0.12 0.14 0.41 -0.51 4.01 4.17 1jd8A9 SER 6 H -0.01 0.29 -0.07 -0.55 8.46 8.13 1jd8A9 SER 6 HA 0.00 -0.11 0.22 -0.75 4.49 3.85 1jd8A9 SER 6 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 1jd8A9 SER 6 HB3 0.01 -0.01 -0.00 -0.04 3.93 3.88 1jd8A9 GLY 7 H -0.01 0.12 -0.06 -0.55 8.43 7.94 1jd8A9 GLY 7 HA2 -0.03 0.08 0.43 -0.51 4.01 3.98 1jd8A9 GLY 7 HA3 -0.03 0.08 0.35 -0.51 4.01 3.89 1jd8A9 LYS 8 H -0.02 0.24 -0.06 -0.55 8.42 8.03 1jd8A9 LYS 8 HA -0.01 0.14 0.51 -0.75 4.32 4.20 1jd8A9 LYS 8 HB2 -0.01 0.16 -0.11 -0.04 1.87 1.86 1jd8A9 LYS 8 HB3 -0.02 -0.12 0.09 -0.04 1.79 1.70 1jd8A9 LYS 8 HG2 -0.01 -0.00 -0.05 -0.04 1.46 1.35 1jd8A9 LYS 8 HG3 -0.01 0.04 0.05 -0.04 1.46 1.51 1jd8A9 LYS 8 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1jd8A9 LYS 8 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.60 1jd8A9 LYS 8 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1jd8A9 LYS 8 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1jd8A9 LEU 9 H -0.01 0.11 0.13 -0.55 8.37 8.05 1jd8A9 LEU 9 HA -0.01 0.17 0.64 -0.75 4.35 4.40 1jd8A9 LEU 9 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 1jd8A9 LEU 9 HB3 -0.01 -0.01 0.12 -0.04 1.64 1.69 1jd8A9 LEU 9 HG -0.01 0.00 -0.12 -0.04 1.64 1.47 1jd8A9 LEU 9 HD13 -0.01 0.01 0.04 -0.04 0.93 0.94 1jd8A9 LEU 9 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.84 1jd8A9 ILE 10 H -0.02 0.04 0.02 -0.55 8.25 7.74 1jd8A9 ILE 10 HA -0.01 0.15 0.76 -0.75 4.18 4.32 1jd8A9 ILE 10 HB -0.02 -0.00 -0.02 -0.04 1.89 1.81 1jd8A9 ILE 10 HG12 -0.02 -0.07 0.02 -0.04 1.49 1.37 1jd8A9 ILE 10 HG13 -0.03 0.03 -0.14 -0.04 1.21 1.02 1jd8A9 ILE 10 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 1jd8A9 ILE 10 HD13 -0.03 0.04 -0.03 -0.04 0.88 0.82 1jd8A9 ASP 11 H -0.01 0.11 0.07 -0.55 8.40 8.02 1jd8A9 ASP 11 HA -0.01 0.09 0.39 -0.75 4.63 4.36 1jd8A9 ASP 11 HB2 0.00 0.04 0.01 -0.04 2.71 2.71 1jd8A9 ASP 11 HB3 0.00 -0.05 0.12 -0.04 2.70 2.73 1jd8A9 THR 12 H -0.01 -0.00 0.02 -0.55 8.28 7.74 1jd8A9 THR 12 HA -0.00 0.21 0.38 -0.75 4.39 4.23 1jd8A9 THR 12 HB 0.01 -0.00 0.10 -0.04 4.32 4.39 1jd8A9 THR 12 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.22 1jd8A9 THR 13 H -0.06 0.26 0.08 -0.55 8.28 8.01 1jd8A9 THR 13 HA -0.13 0.01 0.59 -0.75 4.39 4.11 1jd8A9 THR 13 HB -0.14 0.02 -0.04 -0.04 4.32 4.12 1jd8A9 THR 13 HG23 -0.06 -0.03 -0.27 -0.04 1.22 0.81 1jd8A9 ALA 14 H -0.27 0.10 -0.01 -0.55 8.40 7.66 1jd8A9 ALA 14 HA -1.40 0.13 0.50 -0.75 4.34 2.81 1jd8A9 ALA 14 HB3 -0.54 0.00 0.06 -0.04 1.41 0.90