============================================================================= 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 -7.552 2.538 -5.708 -99.200 -91.000 TRP6 2 1.020 -8.887 0.615 -5.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j9vA9 ILE 2 H -0.38 0.16 -0.02 -0.55 8.25 7.46 1j9vA9 ILE 2 HA -0.11 -0.11 0.11 -0.75 4.18 3.32 1j9vA9 ILE 2 HB -0.21 0.06 -0.02 -0.04 1.89 1.68 1j9vA9 ILE 2 HG12 -0.13 0.00 -0.02 -0.04 1.49 1.31 1j9vA9 ILE 2 HG13 -0.09 -0.05 -0.05 -0.04 1.21 0.98 1j9vA9 ILE 2 HG23 -0.07 -0.00 -0.33 -0.04 0.93 0.48 1j9vA9 ILE 2 HD13 -0.05 -0.00 -0.00 -0.04 0.88 0.79 1j9vA9 TRP 3 H 0.05 0.10 -0.01 -0.55 7.97 7.56 1j9vA9 TRP 3 HA 0.00 0.39 0.87 -0.75 4.62 5.12 1j9vA9 TRP 3 HB2 0.00 -0.04 0.19 -0.04 3.23 3.33 1j9vA9 TRP 3 HB3 0.00 0.01 0.10 -0.04 3.23 3.30 1j9vA9 TRP 3 HD1 0.00 -0.02 -0.01 -0.04 7.22 7.15 1j9vA9 TRP 3 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.11 1j9vA9 TRP 3 HE3 0.00 0.10 0.12 -0.04 7.59 7.77 1j9vA9 TRP 3 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 1j9vA9 TRP 3 HZ3 0.00 -0.02 0.01 -0.04 7.13 7.08 1j9vA9 TRP 3 HH2 0.00 -0.02 0.01 -0.04 7.19 7.14 1j9vA9 GLY 4 H 0.04 0.48 0.05 -0.55 8.43 8.46 1j9vA9 GLY 4 HA2 0.06 -0.01 0.09 -0.51 4.01 3.63 1j9vA9 GLY 4 HA3 0.08 0.13 0.42 -0.51 4.01 4.13 1j9vA9 SER 6 H -0.00 0.46 -0.01 -0.55 8.46 8.36 1j9vA9 SER 6 HA 0.02 -0.06 0.22 -0.75 4.49 3.92 1j9vA9 SER 6 HB2 -0.01 0.02 0.12 -0.04 3.95 4.03 1j9vA9 SER 6 HB3 0.01 -0.02 0.05 -0.04 3.93 3.92 1j9vA9 GLY 7 H 0.01 0.20 0.02 -0.55 8.43 8.12 1j9vA9 GLY 7 HA2 0.01 0.04 0.36 -0.51 4.01 3.90 1j9vA9 GLY 7 HA3 0.00 0.09 0.68 -0.51 4.01 4.27 1j9vA9 LYS 8 H -0.00 0.20 -0.08 -0.55 8.42 7.98 1j9vA9 LYS 8 HA 0.00 0.15 0.40 -0.75 4.32 4.12 1j9vA9 LYS 8 HB2 0.00 0.13 -0.16 -0.04 1.87 1.79 1j9vA9 LYS 8 HB3 -0.00 -0.10 0.02 -0.04 1.79 1.67 1j9vA9 LYS 8 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 1j9vA9 LYS 8 HG3 -0.00 0.00 -0.17 -0.04 1.46 1.25 1j9vA9 LYS 8 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1j9vA9 LYS 8 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 1j9vA9 LYS 8 HE2 0.00 0.15 0.10 -0.04 2.99 3.20 1j9vA9 LYS 8 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1j9vA9 LEU 9 H -0.00 0.11 0.11 -0.55 8.37 8.03 1j9vA9 LEU 9 HA -0.01 0.13 0.42 -0.75 4.35 4.14 1j9vA9 LEU 9 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 1j9vA9 LEU 9 HB3 -0.01 0.00 0.10 -0.04 1.64 1.70 1j9vA9 LEU 9 HG -0.01 0.03 0.03 -0.04 1.64 1.65 1j9vA9 LEU 9 HD13 -0.01 -0.02 0.09 -0.04 0.93 0.95 1j9vA9 LEU 9 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1j9vA9 ILE 10 H -0.01 0.03 -0.18 -0.55 8.25 7.54 1j9vA9 ILE 10 HA -0.02 0.12 0.71 -0.75 4.18 4.24 1j9vA9 ILE 10 HB -0.02 -0.01 0.04 -0.04 1.89 1.86 1j9vA9 ILE 10 HG12 -0.04 0.01 -0.00 -0.04 1.49 1.41 1j9vA9 ILE 10 HG13 -0.05 -0.02 -0.11 -0.04 1.21 0.99 1j9vA9 ILE 10 HG23 -0.02 -0.02 0.14 -0.04 0.93 0.99 1j9vA9 ILE 10 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.78 1j9vA9 ASP 11 H -0.02 0.26 0.00 -0.55 8.40 8.09 1j9vA9 ASP 11 HA -0.02 0.18 0.89 -0.75 4.63 4.93 1j9vA9 ASP 11 HB2 -0.01 0.08 -0.12 -0.04 2.71 2.63 1j9vA9 ASP 11 HB3 -0.01 -0.04 0.12 -0.04 2.70 2.72 1j9vA9 THR 12 H -0.05 0.16 -0.13 -0.55 8.28 7.70 1j9vA9 THR 12 HA -0.04 0.11 0.82 -0.75 4.39 4.53 1j9vA9 THR 12 HB -0.06 0.00 -0.09 -0.04 4.32 4.14 1j9vA9 THR 12 HG23 -0.13 0.04 -0.09 -0.04 1.22 1.00 1j9vA9 THR 13 H -0.04 0.12 0.12 -0.55 8.28 7.93 1j9vA9 THR 13 HA 0.02 -0.03 0.48 -0.75 4.39 4.10 1j9vA9 THR 13 HB 0.07 0.02 0.03 -0.04 4.32 4.40 1j9vA9 THR 13 HG23 0.03 0.02 0.03 -0.04 1.22 1.25 1j9vA9 ALA 14 H -0.13 0.02 -0.07 -0.55 8.40 7.67 1j9vA9 ALA 14 HA -0.47 0.13 0.37 -0.75 4.34 3.61 1j9vA9 ALA 14 HB3 -0.13 0.00 0.05 -0.04 1.41 1.29