============================================================================= 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 -4.728 -6.685 -4.848 -99.200 -91.000 TRP6 2 1.020 -4.499 -8.060 -2.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA23 ILE 2 H -0.46 0.10 0.05 -0.55 8.25 7.39 1j9vA23 ILE 2 HA -0.50 -0.09 0.11 -0.75 4.18 2.96 1j9vA23 ILE 2 HB -0.19 -0.02 0.01 -0.04 1.89 1.66 1j9vA23 ILE 2 HG12 -0.20 -0.01 -0.01 -0.04 1.49 1.24 1j9vA23 ILE 2 HG13 -0.13 0.01 -0.04 -0.04 1.21 1.01 1j9vA23 ILE 2 HG23 -0.10 -0.01 -0.18 -0.04 0.93 0.60 1j9vA23 ILE 2 HD13 -0.17 -0.01 -0.07 -0.04 0.88 0.59 1j9vA23 TRP 3 H -0.20 0.27 0.12 -0.55 7.97 7.61 1j9vA23 TRP 3 HA 0.00 0.12 0.81 -0.75 4.62 4.80 1j9vA23 TRP 3 HB2 0.00 -0.18 -0.14 -0.04 3.23 2.86 1j9vA23 TRP 3 HB3 0.00 0.07 -0.04 -0.04 3.23 3.22 1j9vA23 TRP 3 HD1 0.00 0.07 -0.06 -0.04 7.22 7.19 1j9vA23 TRP 3 HE1 0.00 0.01 -0.07 -0.04 10.20 10.10 1j9vA23 TRP 3 HE3 0.00 -0.14 -0.25 -0.04 7.59 7.17 1j9vA23 TRP 3 HZ2 0.00 0.01 -0.04 -0.04 7.44 7.37 1j9vA23 TRP 3 HZ3 0.00 0.03 -0.07 -0.04 7.13 7.05 1j9vA23 TRP 3 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 1j9vA23 GLY 4 H 0.09 0.13 -0.05 -0.55 8.43 8.06 1j9vA23 GLY 4 HA2 0.05 0.03 0.22 -0.51 4.01 3.80 1j9vA23 GLY 4 HA3 0.08 0.12 0.32 -0.51 4.01 4.02 1j9vA23 SER 6 H 0.01 0.22 0.02 -0.55 8.46 8.17 1j9vA23 SER 6 HA 0.01 -0.04 0.27 -0.75 4.49 3.98 1j9vA23 SER 6 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.90 1j9vA23 SER 6 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 1j9vA23 GLY 7 H 0.01 0.07 0.09 -0.55 8.43 8.05 1j9vA23 GLY 7 HA2 0.00 0.18 0.59 -0.51 4.01 4.26 1j9vA23 GLY 7 HA3 0.00 -0.07 0.36 -0.51 4.01 3.79 1j9vA23 LYS 8 H 0.00 -0.05 0.04 -0.55 8.42 7.86 1j9vA23 LYS 8 HA -0.01 0.22 0.54 -0.75 4.32 4.32 1j9vA23 LYS 8 HB2 -0.00 0.12 -0.17 -0.04 1.87 1.78 1j9vA23 LYS 8 HB3 -0.00 -0.11 0.07 -0.04 1.79 1.71 1j9vA23 LYS 8 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.26 1j9vA23 LYS 8 HG3 -0.01 0.05 0.01 -0.04 1.46 1.48 1j9vA23 LYS 8 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 1j9vA23 LYS 8 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1j9vA23 LYS 8 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1j9vA23 LYS 8 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1j9vA23 LEU 9 H 0.00 0.12 0.12 -0.55 8.37 8.06 1j9vA23 LEU 9 HA -0.00 0.14 0.43 -0.75 4.35 4.16 1j9vA23 LEU 9 HB2 0.00 0.06 0.09 -0.04 1.64 1.75 1j9vA23 LEU 9 HB3 0.00 0.03 0.11 -0.04 1.64 1.74 1j9vA23 LEU 9 HG 0.00 -0.13 0.11 -0.04 1.64 1.58 1j9vA23 LEU 9 HD13 0.01 0.03 -0.11 -0.04 0.93 0.81 1j9vA23 LEU 9 HD23 0.00 0.02 0.03 -0.04 0.89 0.91 1j9vA23 ILE 10 H 0.01 -0.06 -0.21 -0.55 8.25 7.44 1j9vA23 ILE 10 HA 0.02 0.15 0.64 -0.75 4.18 4.24 1j9vA23 ILE 10 HB 0.02 -0.00 0.05 -0.04 1.89 1.91 1j9vA23 ILE 10 HG12 0.02 -0.01 0.01 -0.04 1.49 1.47 1j9vA23 ILE 10 HG13 0.03 0.11 -0.05 -0.04 1.21 1.26 1j9vA23 ILE 10 HG23 0.01 -0.04 0.13 -0.04 0.93 0.99 1j9vA23 ILE 10 HD13 0.04 0.01 -0.05 -0.04 0.88 0.83 1j9vA23 ASP 11 H 0.01 0.34 -0.04 -0.55 8.40 8.16 1j9vA23 ASP 11 HA 0.00 0.26 0.62 -0.75 4.63 4.76 1j9vA23 ASP 11 HB2 -0.02 0.16 -0.21 -0.04 2.71 2.59 1j9vA23 ASP 11 HB3 -0.05 -0.04 -0.09 -0.04 2.70 2.48 1j9vA23 THR 12 H 0.01 0.13 0.08 -0.55 8.28 7.96 1j9vA23 THR 12 HA -0.01 -0.05 0.78 -0.75 4.39 4.36 1j9vA23 THR 12 HB 0.05 0.02 0.08 -0.04 4.32 4.43 1j9vA23 THR 12 HG23 -0.24 0.01 -0.02 -0.04 1.22 0.93 1j9vA23 THR 13 H 0.30 0.51 -0.00 -0.55 8.28 8.53 1j9vA23 THR 13 HA 0.18 0.06 0.73 -0.75 4.39 4.61 1j9vA23 THR 13 HB 0.09 -0.02 -0.17 -0.04 4.32 4.18 1j9vA23 THR 13 HG23 0.09 0.03 -0.02 -0.04 1.22 1.28 1j9vA23 ALA 14 H 0.07 0.17 -0.03 -0.55 8.40 8.06 1j9vA23 ALA 14 HA -0.17 0.16 0.40 -0.75 4.34 3.98 1j9vA23 ALA 14 HB3 -0.77 0.01 0.03 -0.04 1.41 0.65