============================================================================= 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 26.920 -5.004 3.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c5wA1 LEU 9 H -0.06 0.07 0.04 -0.55 8.37 7.87 1c5wA1 LEU 9 HA -0.07 -0.05 0.20 -0.75 4.35 3.67 1c5wA1 LEU 9 HB2 -0.05 -0.13 0.13 -0.04 1.64 1.55 1c5wA1 LEU 9 HB3 -0.04 -0.01 -0.01 -0.04 1.64 1.53 1c5wA1 LEU 9 HG -0.03 0.01 0.03 -0.04 1.64 1.61 1c5wA1 LEU 9 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.87 1c5wA1 LEU 9 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.83 1c5wA1 LYS 10 H -0.08 0.14 0.11 -0.55 8.42 8.04 1c5wA1 LYS 10 HA -0.21 0.17 0.80 -0.75 4.32 4.33 1c5wA1 LYS 10 HB2 -0.04 0.01 -0.03 -0.04 1.87 1.76 1c5wA1 LYS 10 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.71 1c5wA1 LYS 10 HG2 0.06 0.23 0.06 -0.04 1.46 1.77 1c5wA1 LYS 10 HG3 0.02 -0.05 0.15 -0.04 1.46 1.54 1c5wA1 LYS 10 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 1c5wA1 LYS 10 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 1c5wA1 LYS 10 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 1c5wA1 LYS 10 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 1c5wA1 PHE 11 H -0.02 0.11 0.12 -0.55 8.34 7.99 1c5wA1 PHE 11 HA 0.00 0.10 0.44 -0.75 4.62 4.40 1c5wA1 PHE 11 HB2 0.00 -0.00 0.10 -0.04 3.15 3.20 1c5wA1 PHE 11 HB3 0.00 -0.02 -0.06 -0.04 3.06 2.94 1c5wA1 PHE 11 HD2 0.00 -0.00 0.01 -0.04 7.28 7.25 1c5wA1 PHE 11 HE2 0.00 0.02 -0.01 -0.04 7.38 7.34 1c5wA1 PHE 11 HZ 0.00 0.01 -0.02 -0.04 7.32 7.28 1c5wA1 GLN 12 H 0.15 0.27 0.02 -0.55 8.47 8.35 1c5wA1 GLN 12 HA 0.06 0.09 0.71 -0.75 4.36 4.47 1c5wA1 GLN 12 HB2 0.04 -0.02 0.15 -0.04 2.15 2.28 1c5wA1 GLN 12 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 1c5wA1 GLN 12 HG2 0.03 0.07 -0.15 -0.04 2.40 2.31 1c5wA1 GLN 12 HG3 0.02 0.12 -0.26 -0.04 2.39 2.22 1c5wA1 GLN 12 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1c5wA1 GLN 12 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1c5wA1 CYS 13 H 0.05 0.15 0.01 -0.55 8.50 8.16 1c5wA1 CYS 13 HA 0.04 -0.01 0.41 -0.75 4.58 4.27 1c5wA1 CYS 13 HB2 0.00 0.02 0.06 -0.04 2.97 3.01 1c5wA1 CYS 13 HB3 0.01 0.01 0.10 -0.04 2.97 3.05 1c5wA1 GLY 14 H 0.02 0.11 0.18 -0.55 8.43 8.20 1c5wA1 GLY 14 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 1c5wA1 GLY 14 HA3 0.01 0.10 0.45 -0.51 4.01 4.06 1c5wA1 GLN 15 H 0.04 0.25 -0.29 -0.55 8.47 7.91 1c5wA1 GLN 15 HA 0.02 0.10 0.71 -0.75 4.36 4.44 1c5wA1 GLN 15 HB2 0.03 0.22 0.09 -0.04 2.15 2.45 1c5wA1 GLN 15 HB3 0.02 -0.03 -0.14 -0.04 2.02 1.82 1c5wA1 GLN 15 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 1c5wA1 GLN 15 HG3 0.01 0.01 0.01 -0.04 2.39 2.38 1c5wA1 GLN 15 HE21 0.02 0.03 -0.13 -0.04 6.97 6.85 1c5wA1 GLN 15 HE22 0.02 -0.06 -0.48 -0.04 7.69 7.13 1c5wA1 LYS 16 H 0.01 0.21 0.22 -0.55 8.42 8.31 1c5wA1 LYS 16 HA 0.02 0.16 0.82 -0.75 4.32 4.56 1c5wA1 LYS 16 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1c5wA1 LYS 16 HB3 0.01 -0.01 0.04 -0.04 1.79 1.80 1c5wA1 LYS 16 HG2 0.01 0.03 -0.13 -0.04 1.46 1.33 1c5wA1 LYS 16 HG3 0.01 0.06 -0.06 -0.04 1.46 1.42 1c5wA1 LYS 16 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1c5wA1 LYS 16 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1c5wA1 LYS 16 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1c5wA1 LYS 16 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1c5wA1 THR 17 H 0.01 0.21 0.03 -0.55 8.28 7.98 1c5wA1 THR 17 HA 0.00 0.26 0.72 -0.75 4.39 4.62 1c5wA1 THR 17 HB 0.00 0.02 -0.24 -0.04 4.32 4.06 1c5wA1 THR 17 HG23 -0.00 0.01 0.02 -0.04 1.22 1.20