============================================================================= 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 -5.388 -5.482 -4.482 -99.200 -91.000 TRP6 2 1.020 -7.163 -3.937 -4.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA42 ILE 2 H 0.15 0.10 0.05 -0.55 8.25 8.00 1j9vA42 ILE 2 HA 0.02 -0.00 0.23 -0.75 4.18 3.66 1j9vA42 ILE 2 HB 0.06 -0.05 0.08 -0.04 1.89 1.94 1j9vA42 ILE 2 HG12 0.04 -0.02 0.01 -0.04 1.49 1.48 1j9vA42 ILE 2 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.15 1j9vA42 ILE 2 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 1j9vA42 ILE 2 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.72 1j9vA42 TRP 3 H -0.10 0.44 0.16 -0.55 7.97 7.93 1j9vA42 TRP 3 HA 0.00 0.00 0.68 -0.75 4.62 4.55 1j9vA42 TRP 3 HB2 0.00 -0.06 0.06 -0.04 3.23 3.19 1j9vA42 TRP 3 HB3 0.00 0.05 -0.04 -0.04 3.23 3.20 1j9vA42 TRP 3 HD1 0.00 -0.04 -0.06 -0.04 7.22 7.08 1j9vA42 TRP 3 HE1 0.00 -0.06 0.01 -0.04 10.20 10.12 1j9vA42 TRP 3 HE3 0.00 -0.01 -0.08 -0.04 7.59 7.46 1j9vA42 TRP 3 HZ2 0.00 -0.02 0.01 -0.04 7.44 7.39 1j9vA42 TRP 3 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.05 1j9vA42 TRP 3 HH2 0.00 -0.01 0.00 -0.04 7.19 7.14 1j9vA42 GLY 4 H 0.11 0.12 0.01 -0.55 8.43 8.12 1j9vA42 GLY 4 HA2 0.04 0.07 0.21 -0.51 4.01 3.81 1j9vA42 GLY 4 HA3 -0.04 -0.02 0.49 -0.51 4.01 3.93 1j9vA42 SER 6 H -0.04 0.39 -0.03 -0.55 8.46 8.23 1j9vA42 SER 6 HA -0.02 -0.07 0.24 -0.75 4.49 3.88 1j9vA42 SER 6 HB2 -0.02 -0.04 0.05 -0.04 3.95 3.90 1j9vA42 SER 6 HB3 -0.03 0.04 0.02 -0.04 3.93 3.92 1j9vA42 GLY 7 H -0.01 0.21 0.02 -0.55 8.43 8.10 1j9vA42 GLY 7 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 1j9vA42 GLY 7 HA3 -0.01 0.10 0.76 -0.51 4.01 4.35 1j9vA42 LYS 8 H -0.02 0.13 -0.11 -0.55 8.42 7.87 1j9vA42 LYS 8 HA -0.01 0.15 0.40 -0.75 4.32 4.11 1j9vA42 LYS 8 HB2 -0.01 0.14 -0.15 -0.04 1.87 1.81 1j9vA42 LYS 8 HB3 -0.01 -0.09 0.02 -0.04 1.79 1.66 1j9vA42 LYS 8 HG2 -0.01 -0.00 -0.04 -0.04 1.46 1.38 1j9vA42 LYS 8 HG3 -0.01 -0.00 -0.17 -0.04 1.46 1.23 1j9vA42 LYS 8 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.60 1j9vA42 LYS 8 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1j9vA42 LYS 8 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1j9vA42 LYS 8 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1j9vA42 LEU 9 H -0.02 0.12 0.09 -0.55 8.37 8.02 1j9vA42 LEU 9 HA -0.02 0.13 0.42 -0.75 4.35 4.12 1j9vA42 LEU 9 HB2 -0.01 0.02 0.10 -0.04 1.64 1.70 1j9vA42 LEU 9 HB3 -0.02 -0.00 0.12 -0.04 1.64 1.70 1j9vA42 LEU 9 HG -0.01 0.02 0.02 -0.04 1.64 1.62 1j9vA42 LEU 9 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.74 1j9vA42 LEU 9 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 1j9vA42 ILE 10 H -0.03 0.03 -0.21 -0.55 8.25 7.49 1j9vA42 ILE 10 HA -0.06 0.09 0.65 -0.75 4.18 4.11 1j9vA42 ILE 10 HB -0.04 -0.02 0.06 -0.04 1.89 1.85 1j9vA42 ILE 10 HG12 -0.06 0.02 0.02 -0.04 1.49 1.43 1j9vA42 ILE 10 HG13 -0.09 0.03 -0.13 -0.04 1.21 0.98 1j9vA42 ILE 10 HG23 -0.04 -0.02 0.13 -0.04 0.93 0.96 1j9vA42 ILE 10 HD13 -0.07 -0.00 0.02 -0.04 0.88 0.79 1j9vA42 ASP 11 H -0.06 0.34 0.07 -0.55 8.40 8.19 1j9vA42 ASP 11 HA -0.08 0.28 0.59 -0.75 4.63 4.67 1j9vA42 ASP 11 HB2 -0.03 0.14 -0.24 -0.04 2.71 2.54 1j9vA42 ASP 11 HB3 -0.03 -0.03 -0.12 -0.04 2.70 2.48 1j9vA42 THR 12 H -0.13 0.04 0.06 -0.55 8.28 7.70 1j9vA42 THR 12 HA -0.17 0.04 0.59 -0.75 4.39 4.10 1j9vA42 THR 12 HB -0.08 0.00 0.10 -0.04 4.32 4.31 1j9vA42 THR 12 HG23 -0.12 0.01 0.06 -0.04 1.22 1.13 1j9vA42 THR 13 H -0.32 0.03 -0.15 -0.55 8.28 7.29 1j9vA42 THR 13 HA -1.22 0.34 0.71 -0.75 4.39 3.46 1j9vA42 THR 13 HB -0.36 -0.06 0.09 -0.04 4.32 3.95 1j9vA42 THR 13 HG23 -0.52 -0.01 -0.03 -0.04 1.22 0.62 1j9vA42 ALA 14 H -0.36 0.45 -0.01 -0.55 8.40 7.94 1j9vA42 ALA 14 HA -0.13 0.13 0.34 -0.75 4.34 3.92 1j9vA42 ALA 14 HB3 -0.10 0.04 -0.37 -0.04 1.41 0.94