============================================================================= 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 -4.249 3.296 -3.252 -99.200 -91.000 TRP6 2 1.020 -2.656 2.484 -1.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA16 ILE 2 H 0.15 0.14 -0.01 -0.55 8.25 7.98 1j9vA16 ILE 2 HA -0.07 0.06 0.15 -0.75 4.18 3.57 1j9vA16 ILE 2 HB 0.05 -0.03 0.10 -0.04 1.89 1.96 1j9vA16 ILE 2 HG12 0.02 -0.02 0.03 -0.04 1.49 1.47 1j9vA16 ILE 2 HG13 0.01 -0.02 0.02 -0.04 1.21 1.17 1j9vA16 ILE 2 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1j9vA16 ILE 2 HD13 -0.03 -0.00 0.02 -0.04 0.88 0.82 1j9vA16 TRP 3 H -0.27 0.21 -0.08 -0.55 7.97 7.28 1j9vA16 TRP 3 HA 0.00 0.05 0.50 -0.75 4.62 4.41 1j9vA16 TRP 3 HB2 0.00 -0.02 -0.02 -0.04 3.23 3.15 1j9vA16 TRP 3 HB3 0.00 0.13 -0.08 -0.04 3.23 3.23 1j9vA16 TRP 3 HD1 0.00 -0.00 -0.20 -0.04 7.22 6.98 1j9vA16 TRP 3 HE1 0.00 0.00 -0.03 -0.04 10.20 10.13 1j9vA16 TRP 3 HE3 0.00 -0.07 -0.91 -0.04 7.59 6.57 1j9vA16 TRP 3 HZ2 0.00 -0.02 0.02 -0.04 7.44 7.40 1j9vA16 TRP 3 HZ3 0.00 0.03 0.02 -0.04 7.13 7.13 1j9vA16 TRP 3 HH2 0.00 0.04 0.10 -0.04 7.19 7.28 1j9vA16 GLY 4 H 0.15 0.13 0.02 -0.55 8.43 8.19 1j9vA16 GLY 4 HA2 -0.06 0.19 0.34 -0.51 4.01 3.98 1j9vA16 GLY 4 HA3 0.06 0.03 0.23 -0.51 4.01 3.82 1j9vA16 SER 6 H 0.28 0.16 -0.12 -0.55 8.46 8.24 1j9vA16 SER 6 HA -0.04 -0.05 0.20 -0.75 4.49 3.85 1j9vA16 SER 6 HB2 -0.86 0.01 0.06 -0.04 3.95 3.13 1j9vA16 SER 6 HB3 -0.33 0.01 0.01 -0.04 3.93 3.59 1j9vA16 GLY 7 H -0.02 0.20 -0.04 -0.55 8.43 8.02 1j9vA16 GLY 7 HA2 -0.06 0.06 0.31 -0.51 4.01 3.81 1j9vA16 GLY 7 HA3 -0.05 0.09 0.67 -0.51 4.01 4.21 1j9vA16 LYS 8 H 0.02 0.06 -0.05 -0.55 8.42 7.89 1j9vA16 LYS 8 HA 0.01 0.20 0.69 -0.75 4.32 4.47 1j9vA16 LYS 8 HB2 0.00 0.09 -0.12 -0.04 1.87 1.80 1j9vA16 LYS 8 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 1j9vA16 LYS 8 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1j9vA16 LYS 8 HG3 0.01 0.01 -0.09 -0.04 1.46 1.35 1j9vA16 LYS 8 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 1j9vA16 LYS 8 HD3 0.01 0.00 -0.00 -0.04 1.68 1.64 1j9vA16 LYS 8 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.88 1j9vA16 LYS 8 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1j9vA16 LEU 9 H 0.03 0.14 0.00 -0.55 8.37 8.00 1j9vA16 LEU 9 HA 0.05 0.18 0.60 -0.75 4.35 4.42 1j9vA16 LEU 9 HB2 0.02 0.06 -0.15 -0.04 1.64 1.53 1j9vA16 LEU 9 HB3 0.03 -0.00 0.13 -0.04 1.64 1.75 1j9vA16 LEU 9 HG 0.03 -0.02 0.06 -0.04 1.64 1.66 1j9vA16 LEU 9 HD13 0.02 0.01 0.02 -0.04 0.93 0.95 1j9vA16 LEU 9 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1j9vA16 ILE 10 H 0.10 0.12 -0.20 -0.55 8.25 7.72 1j9vA16 ILE 10 HA 0.08 0.17 0.66 -0.75 4.18 4.34 1j9vA16 ILE 10 HB 0.19 0.03 0.12 -0.04 1.89 2.19 1j9vA16 ILE 10 HG12 0.07 0.08 0.02 -0.04 1.49 1.62 1j9vA16 ILE 10 HG13 0.06 -0.22 -0.08 -0.04 1.21 0.94 1j9vA16 ILE 10 HG23 0.06 0.03 -0.03 -0.04 0.93 0.96 1j9vA16 ILE 10 HD13 0.12 0.04 -0.00 -0.04 0.88 1.00 1j9vA16 ASP 11 H 0.06 0.20 -0.13 -0.55 8.40 7.98 1j9vA16 ASP 11 HA 0.05 0.32 0.77 -0.75 4.63 5.02 1j9vA16 ASP 11 HB2 0.02 -0.04 0.11 -0.04 2.71 2.77 1j9vA16 ASP 11 HB3 -0.00 0.09 0.10 -0.04 2.70 2.85 1j9vA16 THR 12 H -0.08 0.21 -0.18 -0.55 8.28 7.68 1j9vA16 THR 12 HA -0.09 0.12 0.63 -0.75 4.39 4.30 1j9vA16 THR 12 HB -0.08 0.01 0.01 -0.04 4.32 4.22 1j9vA16 THR 12 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.12 1j9vA16 THR 13 H -0.63 0.03 0.12 -0.55 8.28 7.26 1j9vA16 THR 13 HA -0.26 0.12 0.60 -0.75 4.39 4.09 1j9vA16 THR 13 HB -0.37 -0.02 0.08 -0.04 4.32 3.97 1j9vA16 THR 13 HG23 -1.31 -0.01 0.03 -0.04 1.22 -0.12 1j9vA16 ALA 14 H -0.22 0.14 0.04 -0.55 8.40 7.81 1j9vA16 ALA 14 HA -0.15 0.24 0.46 -0.75 4.34 4.14 1j9vA16 ALA 14 HB3 -0.08 0.03 -0.02 -0.04 1.41 1.30