============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 3 1.000 26.689 -5.052 3.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gj9A1 LEU 9 H -0.06 0.06 0.03 -0.55 8.37 7.86 1gj9A1 LEU 9 HA -0.07 -0.05 0.19 -0.75 4.35 3.67 1gj9A1 LEU 9 HB2 -0.04 -0.13 0.14 -0.04 1.64 1.57 1gj9A1 LEU 9 HB3 -0.04 -0.01 0.00 -0.04 1.64 1.55 1gj9A1 LEU 9 HG -0.03 0.01 0.03 -0.04 1.64 1.61 1gj9A1 LEU 9 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 1gj9A1 LEU 9 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.83 1gj9A1 LYS 10 H -0.07 0.16 0.11 -0.55 8.42 8.06 1gj9A1 LYS 10 HA -0.23 0.16 0.78 -0.75 4.32 4.27 1gj9A1 LYS 10 HB2 -0.05 0.00 -0.07 -0.04 1.87 1.71 1gj9A1 LYS 10 HB2 -0.05 0.00 -0.07 -0.04 1.87 1.71 1gj9A1 LYS 10 HB3 -0.03 0.00 -0.02 -0.04 1.79 1.70 1gj9A1 LYS 10 HB3 -0.03 0.00 -0.02 -0.04 1.79 1.70 1gj9A1 LYS 10 HG2 0.04 0.00 0.01 -0.04 1.46 1.47 1gj9A1 LYS 10 HG2 0.04 0.00 0.01 -0.04 1.46 1.47 1gj9A1 LYS 10 HG3 -0.00 0.00 0.14 -0.04 1.46 1.55 1gj9A1 LYS 10 HG3 -0.00 0.00 0.14 -0.04 1.46 1.55 1gj9A1 LYS 10 HD2 0.01 0.00 -0.01 -0.04 1.69 1.64 1gj9A1 LYS 10 HD2 0.01 0.00 -0.01 -0.04 1.69 1.64 1gj9A1 LYS 10 HD3 0.04 0.05 0.02 -0.04 1.68 1.75 1gj9A1 LYS 10 HD3 0.04 0.05 0.02 -0.04 1.68 1.75 1gj9A1 LYS 10 HE2 0.03 0.00 0.03 -0.04 2.99 3.01 1gj9A1 LYS 10 HE2 0.03 0.00 0.03 -0.04 2.99 3.01 1gj9A1 LYS 10 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1gj9A1 LYS 10 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1gj9A1 PHE 11 H -0.08 0.11 0.12 -0.55 8.34 7.94 1gj9A1 PHE 11 HA 0.00 0.08 0.40 -0.75 4.62 4.35 1gj9A1 PHE 11 HB2 0.00 0.00 0.12 -0.04 3.15 3.23 1gj9A1 PHE 11 HB3 0.00 -0.02 -0.06 -0.04 3.06 2.94 1gj9A1 PHE 11 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 1gj9A1 PHE 11 HE2 0.00 0.02 -0.01 -0.04 7.38 7.34 1gj9A1 PHE 11 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1gj9A1 GLN 12 H 0.16 0.25 -0.01 -0.55 8.47 8.33 1gj9A1 GLN 12 HA 0.07 0.08 0.70 -0.75 4.36 4.44 1gj9A1 GLN 12 HB2 0.04 -0.00 0.17 -0.04 2.15 2.31 1gj9A1 GLN 12 HB3 0.03 0.04 0.07 -0.04 2.02 2.13 1gj9A1 GLN 12 HG2 0.03 0.06 -0.07 -0.04 2.40 2.39 1gj9A1 GLN 12 HG3 0.03 0.07 -0.29 -0.04 2.39 2.16 1gj9A1 GLN 12 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.89 1gj9A1 GLN 12 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 1gj9A1 CYS 13 H 0.05 0.14 0.01 -0.55 8.50 8.16 1gj9A1 CYS 13 HA 0.03 0.00 0.40 -0.75 4.58 4.26 1gj9A1 CYS 13 HB2 -0.00 0.02 0.07 -0.04 2.97 3.01 1gj9A1 CYS 13 HB3 0.00 0.01 0.11 -0.04 2.97 3.05 1gj9A1 GLY 14 H 0.02 0.10 0.17 -0.55 8.43 8.17 1gj9A1 GLY 14 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1gj9A1 GLY 14 HA3 0.01 0.08 0.40 -0.51 4.01 3.99 1gj9A1 GLN 15 H 0.03 0.33 -0.41 -0.55 8.47 7.88 1gj9A1 GLN 15 HA 0.02 0.09 0.84 -0.75 4.36 4.55 1gj9A1 GLN 15 HB2 0.03 0.17 0.12 -0.04 2.15 2.44 1gj9A1 GLN 15 HB3 0.02 0.00 -0.08 -0.04 2.02 1.92 1gj9A1 GLN 15 HG2 0.01 -0.04 0.00 -0.04 2.40 2.34 1gj9A1 GLN 15 HG3 0.01 -0.00 0.04 -0.04 2.39 2.41 1gj9A1 GLN 15 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1gj9A1 GLN 15 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1gj9A1 LYS 16 H 0.01 0.16 0.22 -0.55 8.42 8.27 1gj9A1 LYS 16 HA 0.02 0.16 0.73 -0.75 4.32 4.47 1gj9A1 LYS 16 HB2 0.01 -0.00 -0.02 -0.04 1.87 1.82 1gj9A1 LYS 16 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 1gj9A1 LYS 16 HG2 0.01 0.01 -0.13 -0.04 1.46 1.31 1gj9A1 LYS 16 HG3 0.01 0.07 -0.03 -0.04 1.46 1.47 1gj9A1 LYS 16 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 1gj9A1 LYS 16 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1gj9A1 LYS 16 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1gj9A1 LYS 16 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1gj9A1 THR 17 H 0.01 0.19 0.02 -0.55 8.28 7.95 1gj9A1 THR 17 HA 0.01 0.15 0.76 -0.75 4.39 4.55 1gj9A1 THR 17 HB 0.01 0.07 -0.30 -0.04 4.32 4.06 1gj9A1 THR 17 HG23 0.00 -0.01 0.06 -0.04 1.22 1.23 1gj9A1 LEU 18 H 0.00 0.38 -0.03 -0.55 8.37 8.19 1gj9A1 LEU 18 HA 0.00 0.21 0.51 -0.75 4.35 4.32 1gj9A1 LEU 18 HB2 0.00 0.00 -0.17 -0.04 1.64 1.43 1gj9A1 LEU 18 HB3 0.00 0.01 0.01 -0.04 1.64 1.63 1gj9A1 LEU 18 HG 0.00 0.00 0.04 -0.04 1.64 1.64 1gj9A1 LEU 18 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1gj9A1 LEU 18 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85