============================================================================= 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 -4.343 2.905 -3.285 -99.200 -91.000 TRP6 2 1.020 -2.749 2.053 -1.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA12 ILE 2 H 0.14 0.17 -0.02 -0.55 8.25 7.99 1j9vA12 ILE 2 HA -0.08 -0.20 0.17 -0.75 4.18 3.31 1j9vA12 ILE 2 HB 0.05 0.00 0.10 -0.04 1.89 1.99 1j9vA12 ILE 2 HG12 0.01 0.01 0.03 -0.04 1.49 1.50 1j9vA12 ILE 2 HG13 0.00 0.01 0.02 -0.04 1.21 1.20 1j9vA12 ILE 2 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1j9vA12 ILE 2 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.81 1j9vA12 TRP 3 H -0.26 0.07 -0.07 -0.55 7.97 7.16 1j9vA12 TRP 3 HA 0.00 0.06 0.48 -0.75 4.62 4.41 1j9vA12 TRP 3 HB2 0.00 -0.02 -0.02 -0.04 3.23 3.15 1j9vA12 TRP 3 HB3 0.00 0.11 -0.07 -0.04 3.23 3.24 1j9vA12 TRP 3 HD1 0.00 -0.00 -0.19 -0.04 7.22 6.98 1j9vA12 TRP 3 HE1 0.00 0.00 -0.03 -0.04 10.20 10.13 1j9vA12 TRP 3 HE3 0.00 -0.04 -0.97 -0.04 7.59 6.53 1j9vA12 TRP 3 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.40 1j9vA12 TRP 3 HZ3 0.00 0.10 0.12 -0.04 7.13 7.30 1j9vA12 TRP 3 HH2 0.00 0.01 0.06 -0.04 7.19 7.22 1j9vA12 GLY 4 H 0.17 0.12 0.02 -0.55 8.43 8.18 1j9vA12 GLY 4 HA2 -0.03 0.17 0.33 -0.51 4.01 3.98 1j9vA12 GLY 4 HA3 0.07 0.02 0.23 -0.51 4.01 3.82 1j9vA12 SER 6 H 0.22 0.20 -0.08 -0.55 8.46 8.25 1j9vA12 SER 6 HA -0.07 -0.06 0.21 -0.75 4.49 3.82 1j9vA12 SER 6 HB2 -1.04 0.01 0.07 -0.04 3.95 2.96 1j9vA12 SER 6 HB3 -0.40 0.00 0.02 -0.04 3.93 3.52 1j9vA12 GLY 7 H -0.03 0.20 -0.02 -0.55 8.43 8.03 1j9vA12 GLY 7 HA2 -0.06 0.05 0.31 -0.51 4.01 3.80 1j9vA12 GLY 7 HA3 -0.06 0.10 0.71 -0.51 4.01 4.25 1j9vA12 LYS 8 H 0.01 0.07 -0.05 -0.55 8.42 7.89 1j9vA12 LYS 8 HA 0.01 0.19 0.66 -0.75 4.32 4.43 1j9vA12 LYS 8 HB2 -0.00 0.10 -0.13 -0.04 1.87 1.80 1j9vA12 LYS 8 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 1j9vA12 LYS 8 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1j9vA12 LYS 8 HG3 0.01 0.01 -0.10 -0.04 1.46 1.35 1j9vA12 LYS 8 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1j9vA12 LYS 8 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 1j9vA12 LYS 8 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1j9vA12 LYS 8 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1j9vA12 LEU 9 H 0.03 0.14 0.03 -0.55 8.37 8.02 1j9vA12 LEU 9 HA 0.04 0.21 0.66 -0.75 4.35 4.50 1j9vA12 LEU 9 HB2 0.02 -0.01 0.13 -0.04 1.64 1.74 1j9vA12 LEU 9 HB3 0.03 0.03 0.15 -0.04 1.64 1.81 1j9vA12 LEU 9 HG 0.02 -0.05 -0.35 -0.04 1.64 1.22 1j9vA12 LEU 9 HD13 0.01 0.00 -0.02 -0.04 0.93 0.89 1j9vA12 LEU 9 HD23 0.02 0.04 0.02 -0.04 0.89 0.92 1j9vA12 ILE 10 H 0.09 0.12 -0.26 -0.55 8.25 7.64 1j9vA12 ILE 10 HA 0.09 0.15 0.67 -0.75 4.18 4.34 1j9vA12 ILE 10 HB 0.16 0.02 0.09 -0.04 1.89 2.12 1j9vA12 ILE 10 HG12 0.04 0.08 0.01 -0.04 1.49 1.58 1j9vA12 ILE 10 HG13 0.04 -0.19 -0.09 -0.04 1.21 0.93 1j9vA12 ILE 10 HG23 0.06 0.03 -0.02 -0.04 0.93 0.95 1j9vA12 ILE 10 HD13 0.04 0.02 0.04 -0.04 0.88 0.93 1j9vA12 ASP 11 H 0.08 0.21 -0.10 -0.55 8.40 8.04 1j9vA12 ASP 11 HA 0.16 0.25 0.84 -0.75 4.63 5.13 1j9vA12 ASP 11 HB2 0.03 -0.05 0.11 -0.04 2.71 2.77 1j9vA12 ASP 11 HB3 0.01 0.13 0.11 -0.04 2.70 2.91 1j9vA12 THR 12 H 0.02 0.17 -0.16 -0.55 8.28 7.77 1j9vA12 THR 12 HA -0.08 0.10 0.55 -0.75 4.39 4.21 1j9vA12 THR 12 HB -0.07 0.01 0.00 -0.04 4.32 4.22 1j9vA12 THR 12 HG23 0.07 -0.01 -0.05 -0.04 1.22 1.20 1j9vA12 THR 13 H -0.89 0.09 0.08 -0.55 8.28 7.02 1j9vA12 THR 13 HA -0.29 0.16 0.73 -0.75 4.39 4.24 1j9vA12 THR 13 HB -0.40 0.01 0.00 -0.04 4.32 3.89 1j9vA12 THR 13 HG23 -1.34 -0.02 0.02 -0.04 1.22 -0.15 1j9vA12 ALA 14 H -0.25 0.06 0.04 -0.55 8.40 7.69 1j9vA12 ALA 14 HA -0.15 0.23 0.38 -0.75 4.34 4.04 1j9vA12 ALA 14 HB3 -0.09 0.03 -0.05 -0.04 1.41 1.26