============================================================================= 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 -0.300 -7.386 -5.341 -99.200 -91.000 TRP6 2 1.020 -0.591 -7.915 -3.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA41 ILE 2 H -0.19 0.10 0.07 -0.55 8.25 7.67 1j9vA41 ILE 2 HA -0.04 -0.11 0.20 -0.75 4.18 3.49 1j9vA41 ILE 2 HB -0.23 0.04 0.11 -0.04 1.89 1.77 1j9vA41 ILE 2 HG12 -0.09 -0.02 0.04 -0.04 1.49 1.38 1j9vA41 ILE 2 HG13 -0.08 -0.02 0.03 -0.04 1.21 1.10 1j9vA41 ILE 2 HG23 -0.09 -0.00 -0.05 -0.04 0.93 0.75 1j9vA41 ILE 2 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.83 1j9vA41 TRP 3 H 0.11 0.15 0.02 -0.55 7.97 7.71 1j9vA41 TRP 3 HA 0.00 0.15 0.54 -0.75 4.62 4.56 1j9vA41 TRP 3 HB2 0.00 -0.03 0.04 -0.04 3.23 3.20 1j9vA41 TRP 3 HB3 0.00 -0.03 -0.09 -0.04 3.23 3.07 1j9vA41 TRP 3 HD1 0.00 -0.03 -0.18 -0.04 7.22 6.97 1j9vA41 TRP 3 HE1 0.00 -0.03 -0.06 -0.04 10.20 10.07 1j9vA41 TRP 3 HE3 0.00 -0.02 -0.26 -0.04 7.59 7.27 1j9vA41 TRP 3 HZ2 0.00 -0.02 -0.00 -0.04 7.44 7.38 1j9vA41 TRP 3 HZ3 0.00 0.10 0.08 -0.04 7.13 7.27 1j9vA41 TRP 3 HH2 0.00 -0.03 0.03 -0.04 7.19 7.15 1j9vA41 GLY 4 H 0.12 0.57 -0.02 -0.55 8.43 8.56 1j9vA41 GLY 4 HA2 0.07 0.13 0.45 -0.51 4.01 4.15 1j9vA41 GLY 4 HA3 0.06 0.06 0.22 -0.51 4.01 3.84 1j9vA41 SER 6 H 0.03 0.11 -0.06 -0.55 8.46 8.00 1j9vA41 SER 6 HA 0.02 -0.05 0.23 -0.75 4.49 3.94 1j9vA41 SER 6 HB2 0.02 -0.00 0.05 -0.04 3.95 3.97 1j9vA41 SER 6 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 1j9vA41 GLY 7 H 0.01 0.19 -0.03 -0.55 8.43 8.06 1j9vA41 GLY 7 HA2 0.01 0.08 0.34 -0.51 4.01 3.92 1j9vA41 GLY 7 HA3 0.01 0.07 0.58 -0.51 4.01 4.16 1j9vA41 LYS 8 H 0.01 0.05 -0.03 -0.55 8.42 7.90 1j9vA41 LYS 8 HA 0.00 0.21 0.73 -0.75 4.32 4.51 1j9vA41 LYS 8 HB2 0.00 0.08 -0.13 -0.04 1.87 1.78 1j9vA41 LYS 8 HB3 0.00 -0.08 0.09 -0.04 1.79 1.76 1j9vA41 LYS 8 HG2 -0.00 0.01 -0.10 -0.04 1.46 1.33 1j9vA41 LYS 8 HG3 -0.00 0.04 0.04 -0.04 1.46 1.50 1j9vA41 LYS 8 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1j9vA41 LYS 8 HD3 0.00 0.02 -0.01 -0.04 1.68 1.64 1j9vA41 LYS 8 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1j9vA41 LYS 8 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1j9vA41 LEU 9 H 0.01 0.14 0.02 -0.55 8.37 7.99 1j9vA41 LEU 9 HA -0.00 0.20 0.65 -0.75 4.35 4.45 1j9vA41 LEU 9 HB2 0.00 -0.00 0.13 -0.04 1.64 1.72 1j9vA41 LEU 9 HB3 -0.00 0.02 0.14 -0.04 1.64 1.76 1j9vA41 LEU 9 HG -0.01 -0.04 -0.35 -0.04 1.64 1.20 1j9vA41 LEU 9 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 1j9vA41 LEU 9 HD23 -0.02 0.03 0.01 -0.04 0.89 0.88 1j9vA41 ILE 10 H 0.02 0.12 -0.27 -0.55 8.25 7.57 1j9vA41 ILE 10 HA 0.04 0.14 0.69 -0.75 4.18 4.31 1j9vA41 ILE 10 HB 0.04 0.05 0.08 -0.04 1.89 2.02 1j9vA41 ILE 10 HG12 0.02 0.09 -0.00 -0.04 1.49 1.56 1j9vA41 ILE 10 HG13 0.02 -0.23 -0.08 -0.04 1.21 0.88 1j9vA41 ILE 10 HG23 0.02 0.02 -0.06 -0.04 0.93 0.88 1j9vA41 ILE 10 HD13 0.03 0.06 -0.04 -0.04 0.88 0.89 1j9vA41 ASP 11 H 0.08 0.21 -0.15 -0.55 8.40 7.99 1j9vA41 ASP 11 HA 0.16 0.31 0.67 -0.75 4.63 5.01 1j9vA41 ASP 11 HB2 0.03 -0.01 0.02 -0.04 2.71 2.71 1j9vA41 ASP 11 HB3 0.19 0.01 0.01 -0.04 2.70 2.88 1j9vA41 THR 12 H 0.12 0.36 -0.14 -0.55 8.28 8.07 1j9vA41 THR 12 HA 0.11 0.06 0.62 -0.75 4.39 4.43 1j9vA41 THR 12 HB 0.01 0.00 -0.02 -0.04 4.32 4.27 1j9vA41 THR 12 HG23 0.04 0.01 -0.05 -0.04 1.22 1.17 1j9vA41 THR 13 H -0.11 0.15 0.18 -0.55 8.28 7.95 1j9vA41 THR 13 HA -0.67 0.22 0.50 -0.75 4.39 3.68 1j9vA41 THR 13 HB -1.53 0.01 0.15 -0.04 4.32 2.91 1j9vA41 THR 13 HG23 -0.27 -0.01 0.06 -0.04 1.22 0.95 1j9vA41 ALA 14 H -0.15 0.06 -0.11 -0.55 8.40 7.64 1j9vA41 ALA 14 HA -0.12 0.18 0.38 -0.75 4.34 4.02 1j9vA41 ALA 14 HB3 -0.08 0.01 0.03 -0.04 1.41 1.33