============================================================================= 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 -5.344 -5.522 -4.489 -99.200 -91.000 TRP6 2 1.020 -6.968 -3.835 -4.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA31 ILE 2 H 0.13 0.09 0.04 -0.55 8.25 7.96 1j9vA31 ILE 2 HA -0.05 0.03 0.09 -0.75 4.18 3.49 1j9vA31 ILE 2 HB 0.05 -0.05 0.07 -0.04 1.89 1.92 1j9vA31 ILE 2 HG12 0.03 -0.04 0.05 -0.04 1.49 1.49 1j9vA31 ILE 2 HG13 0.01 -0.04 0.02 -0.04 1.21 1.16 1j9vA31 ILE 2 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.72 1j9vA31 ILE 2 HD13 -0.02 0.01 0.09 -0.04 0.88 0.92 1j9vA31 TRP 3 H -0.24 0.24 -0.13 -0.55 7.97 7.29 1j9vA31 TRP 3 HA 0.00 0.01 0.57 -0.75 4.62 4.45 1j9vA31 TRP 3 HB2 0.00 -0.04 0.01 -0.04 3.23 3.17 1j9vA31 TRP 3 HB3 0.00 0.06 -0.06 -0.04 3.23 3.19 1j9vA31 TRP 3 HD1 0.00 -0.04 -0.13 -0.04 7.22 7.01 1j9vA31 TRP 3 HE1 0.00 -0.07 0.03 -0.04 10.20 10.13 1j9vA31 TRP 3 HE3 0.00 -0.02 -0.09 -0.04 7.59 7.44 1j9vA31 TRP 3 HZ2 0.00 -0.04 0.03 -0.04 7.44 7.39 1j9vA31 TRP 3 HZ3 0.00 -0.02 0.03 -0.04 7.13 7.09 1j9vA31 TRP 3 HH2 0.00 -0.05 0.03 -0.04 7.19 7.13 1j9vA31 GLY 4 H 0.12 0.11 -0.06 -0.55 8.43 8.05 1j9vA31 GLY 4 HA2 0.06 0.04 0.17 -0.51 4.01 3.76 1j9vA31 GLY 4 HA3 0.00 0.37 0.41 -0.51 4.01 4.28 1j9vA31 SER 6 H -0.04 0.53 -0.00 -0.55 8.46 8.41 1j9vA31 SER 6 HA -0.01 -0.09 0.24 -0.75 4.49 3.87 1j9vA31 SER 6 HB2 -0.02 -0.12 0.01 -0.04 3.95 3.78 1j9vA31 SER 6 HB3 -0.03 0.08 0.14 -0.04 3.93 4.07 1j9vA31 GLY 7 H -0.01 0.19 0.03 -0.55 8.43 8.10 1j9vA31 GLY 7 HA2 -0.01 0.04 0.36 -0.51 4.01 3.88 1j9vA31 GLY 7 HA3 -0.01 0.10 0.72 -0.51 4.01 4.31 1j9vA31 LYS 8 H -0.02 0.17 -0.12 -0.55 8.42 7.90 1j9vA31 LYS 8 HA -0.01 0.15 0.42 -0.75 4.32 4.12 1j9vA31 LYS 8 HB2 -0.01 0.12 -0.18 -0.04 1.87 1.76 1j9vA31 LYS 8 HB3 -0.01 -0.09 0.02 -0.04 1.79 1.67 1j9vA31 LYS 8 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 1j9vA31 LYS 8 HG3 -0.01 0.03 0.01 -0.04 1.46 1.46 1j9vA31 LYS 8 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.58 1j9vA31 LYS 8 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1j9vA31 LYS 8 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1j9vA31 LYS 8 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1j9vA31 LEU 9 H -0.02 0.11 0.10 -0.55 8.37 8.01 1j9vA31 LEU 9 HA -0.02 0.12 0.39 -0.75 4.35 4.08 1j9vA31 LEU 9 HB2 -0.02 0.04 0.07 -0.04 1.64 1.69 1j9vA31 LEU 9 HB3 -0.02 0.01 0.11 -0.04 1.64 1.70 1j9vA31 LEU 9 HG -0.03 0.04 -0.08 -0.04 1.64 1.53 1j9vA31 LEU 9 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1j9vA31 LEU 9 HD23 -0.02 -0.02 0.09 -0.04 0.89 0.90 1j9vA31 ILE 10 H -0.03 0.02 -0.20 -0.55 8.25 7.49 1j9vA31 ILE 10 HA -0.06 0.09 0.65 -0.75 4.18 4.10 1j9vA31 ILE 10 HB -0.05 -0.02 0.07 -0.04 1.89 1.85 1j9vA31 ILE 10 HG12 -0.07 -0.02 0.06 -0.04 1.49 1.42 1j9vA31 ILE 10 HG13 -0.10 0.09 -0.02 -0.04 1.21 1.14 1j9vA31 ILE 10 HG23 -0.04 -0.00 0.16 -0.04 0.93 1.01 1j9vA31 ILE 10 HD13 -0.09 -0.01 0.02 -0.04 0.88 0.76 1j9vA31 ASP 11 H -0.08 0.32 -0.01 -0.55 8.40 8.08 1j9vA31 ASP 11 HA -0.09 0.25 0.49 -0.75 4.63 4.53 1j9vA31 ASP 11 HB2 -0.04 0.12 -0.16 -0.04 2.71 2.59 1j9vA31 ASP 11 HB3 -0.04 -0.04 0.06 -0.04 2.70 2.63 1j9vA31 THR 12 H -0.24 0.21 -0.14 -0.55 8.28 7.57 1j9vA31 THR 12 HA -0.35 -0.01 0.54 -0.75 4.39 3.82 1j9vA31 THR 12 HB -0.16 0.15 -0.03 -0.04 4.32 4.25 1j9vA31 THR 12 HG23 -0.18 -0.02 -0.06 -0.04 1.22 0.92 1j9vA31 THR 13 H -0.40 -0.07 0.08 -0.55 8.28 7.34 1j9vA31 THR 13 HA -1.65 0.27 0.83 -0.75 4.39 3.08 1j9vA31 THR 13 HB -0.31 -0.10 0.10 -0.04 4.32 3.97 1j9vA31 THR 13 HG23 -0.13 -0.00 -0.04 -0.04 1.22 1.01 1j9vA31 ALA 14 H -0.21 0.02 0.06 -0.55 8.40 7.73 1j9vA31 ALA 14 HA -0.06 0.17 0.38 -0.75 4.34 4.07 1j9vA31 ALA 14 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37