============================================================================= 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 -4.662 2.390 -3.112 -99.200 -91.000 TRP6 2 1.020 -3.056 1.498 -1.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA11 ILE 2 H 0.12 0.17 -0.01 -0.55 8.25 7.98 1j9vA11 ILE 2 HA -0.10 -0.19 0.17 -0.75 4.18 3.30 1j9vA11 ILE 2 HB 0.04 0.00 0.09 -0.04 1.89 1.98 1j9vA11 ILE 2 HG12 0.00 0.00 0.03 -0.04 1.49 1.48 1j9vA11 ILE 2 HG13 0.00 0.01 0.02 -0.04 1.21 1.20 1j9vA11 ILE 2 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 1j9vA11 ILE 2 HD13 -0.05 -0.02 0.02 -0.04 0.88 0.80 1j9vA11 TRP 3 H -0.25 0.08 -0.07 -0.55 7.97 7.18 1j9vA11 TRP 3 HA 0.00 0.06 0.49 -0.75 4.62 4.41 1j9vA11 TRP 3 HB2 0.00 -0.01 -0.03 -0.04 3.23 3.15 1j9vA11 TRP 3 HB3 0.00 0.11 -0.06 -0.04 3.23 3.23 1j9vA11 TRP 3 HD1 0.00 0.01 -0.19 -0.04 7.22 7.00 1j9vA11 TRP 3 HE1 0.00 0.01 -0.04 -0.04 10.20 10.12 1j9vA11 TRP 3 HE3 0.00 -0.02 -0.98 -0.04 7.59 6.55 1j9vA11 TRP 3 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.40 1j9vA11 TRP 3 HZ3 0.00 0.18 0.01 -0.04 7.13 7.27 1j9vA11 TRP 3 HH2 0.00 -0.07 -0.10 -0.04 7.19 6.97 1j9vA11 GLY 4 H 0.18 0.11 0.01 -0.55 8.43 8.18 1j9vA11 GLY 4 HA2 0.01 0.14 0.31 -0.51 4.01 3.95 1j9vA11 GLY 4 HA3 0.09 0.02 0.22 -0.51 4.01 3.83 1j9vA11 SER 6 H 0.18 0.35 -0.01 -0.55 8.46 8.43 1j9vA11 SER 6 HA -0.13 -0.07 0.21 -0.75 4.49 3.76 1j9vA11 SER 6 HB2 -0.94 0.02 0.11 -0.04 3.95 3.09 1j9vA11 SER 6 HB3 -0.48 -0.02 0.05 -0.04 3.93 3.43 1j9vA11 GLY 7 H -0.02 0.21 0.01 -0.55 8.43 8.08 1j9vA11 GLY 7 HA2 -0.03 0.04 0.34 -0.51 4.01 3.85 1j9vA11 GLY 7 HA3 -0.04 0.10 0.79 -0.51 4.01 4.36 1j9vA11 LYS 8 H 0.01 0.11 -0.08 -0.55 8.42 7.90 1j9vA11 LYS 8 HA 0.03 0.15 0.44 -0.75 4.32 4.18 1j9vA11 LYS 8 HB2 0.01 0.12 -0.18 -0.04 1.87 1.78 1j9vA11 LYS 8 HB3 0.01 -0.09 0.04 -0.04 1.79 1.71 1j9vA11 LYS 8 HG2 0.02 0.03 0.05 -0.04 1.46 1.51 1j9vA11 LYS 8 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 1j9vA11 LYS 8 HD2 0.02 0.02 -0.31 -0.04 1.69 1.39 1j9vA11 LYS 8 HD3 0.01 0.01 -0.07 -0.04 1.68 1.60 1j9vA11 LYS 8 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1j9vA11 LYS 8 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1j9vA11 LEU 9 H 0.02 0.10 0.11 -0.55 8.37 8.05 1j9vA11 LEU 9 HA 0.03 0.18 0.52 -0.75 4.35 4.33 1j9vA11 LEU 9 HB2 0.02 -0.01 0.08 -0.04 1.64 1.68 1j9vA11 LEU 9 HB3 0.03 0.04 0.06 -0.04 1.64 1.72 1j9vA11 LEU 9 HG 0.01 -0.06 0.01 -0.04 1.64 1.57 1j9vA11 LEU 9 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1j9vA11 LEU 9 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1j9vA11 ILE 10 H 0.05 -0.01 -0.17 -0.55 8.25 7.57 1j9vA11 ILE 10 HA 0.10 0.12 0.68 -0.75 4.18 4.34 1j9vA11 ILE 10 HB 0.15 0.01 0.06 -0.04 1.89 2.06 1j9vA11 ILE 10 HG12 -0.02 -0.01 0.10 -0.04 1.49 1.52 1j9vA11 ILE 10 HG13 0.00 -0.03 0.16 -0.04 1.21 1.31 1j9vA11 ILE 10 HG23 0.04 0.00 -0.02 -0.04 0.93 0.91 1j9vA11 ILE 10 HD13 -0.13 -0.00 0.08 -0.04 0.88 0.79 1j9vA11 ASP 11 H 0.12 0.28 0.03 -0.55 8.40 8.28 1j9vA11 ASP 11 HA 0.29 0.17 0.76 -0.75 4.63 5.10 1j9vA11 ASP 11 HB2 0.06 -0.00 0.05 -0.04 2.71 2.78 1j9vA11 ASP 11 HB3 0.05 0.06 0.08 -0.04 2.70 2.84 1j9vA11 THR 12 H 0.07 0.08 -0.05 -0.55 8.28 7.83 1j9vA11 THR 12 HA -0.06 0.16 0.78 -0.75 4.39 4.51 1j9vA11 THR 12 HB -0.07 0.02 0.03 -0.04 4.32 4.26 1j9vA11 THR 12 HG23 0.09 -0.01 -0.04 -0.04 1.22 1.22 1j9vA11 THR 13 H -0.92 -0.00 0.11 -0.55 8.28 6.92 1j9vA11 THR 13 HA -0.31 0.13 0.59 -0.75 4.39 4.06 1j9vA11 THR 13 HB -0.42 0.00 0.07 -0.04 4.32 3.93 1j9vA11 THR 13 HG23 -1.38 -0.02 0.02 -0.04 1.22 -0.20 1j9vA11 ALA 14 H -0.26 0.04 0.05 -0.55 8.40 7.67 1j9vA11 ALA 14 HA -0.14 0.26 0.41 -0.75 4.34 4.12 1j9vA11 ALA 14 HB3 -0.09 0.03 -0.04 -0.04 1.41 1.27