============================================================================= 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 26.737 -5.272 3.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o5aA1 LEU 9 HA -0.07 -0.05 0.15 -0.75 4.35 3.63 1o5aA1 LEU 9 HB2 -0.05 0.03 0.13 -0.04 1.64 1.71 1o5aA1 LEU 9 HB3 -0.04 -0.03 0.11 -0.04 1.64 1.64 1o5aA1 LEU 9 HG -0.04 0.01 0.02 -0.04 1.64 1.59 1o5aA1 LEU 9 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1o5aA1 LEU 9 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.84 1o5aA1 LYS 10 H -0.06 0.08 0.09 -0.55 8.42 7.97 1o5aA1 LYS 10 HA -0.18 0.12 0.73 -0.75 4.32 4.24 1o5aA1 LYS 10 HB2 -0.03 -0.02 0.01 -0.04 1.87 1.80 1o5aA1 LYS 10 HB3 -0.02 0.00 0.06 -0.04 1.79 1.80 1o5aA1 LYS 10 HG2 0.06 0.22 -0.02 -0.04 1.46 1.67 1o5aA1 LYS 10 HG3 0.05 -0.07 0.11 -0.04 1.46 1.50 1o5aA1 LYS 10 HD2 0.02 -0.00 0.00 -0.04 1.69 1.66 1o5aA1 LYS 10 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 1o5aA1 LYS 10 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1o5aA1 LYS 10 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1o5aA1 PHE 11 H -0.02 0.06 0.13 -0.55 8.34 7.95 1o5aA1 PHE 11 HA 0.00 0.09 0.35 -0.75 4.62 4.31 1o5aA1 PHE 11 HB2 0.00 -0.02 0.08 -0.04 3.15 3.17 1o5aA1 PHE 11 HB3 0.00 -0.05 -0.05 -0.04 3.06 2.92 1o5aA1 PHE 11 HD2 0.00 -0.01 0.03 -0.04 7.28 7.26 1o5aA1 PHE 11 HE2 0.00 0.00 0.00 -0.04 7.38 7.34 1o5aA1 PHE 11 HZ 0.00 0.00 -0.00 -0.04 7.32 7.28 1o5aA1 GLN 12 H 0.16 0.23 -0.03 -0.55 8.47 8.29 1o5aA1 GLN 12 HA 0.07 0.06 0.65 -0.75 4.36 4.38 1o5aA1 GLN 12 HB2 0.04 0.00 0.14 -0.04 2.15 2.29 1o5aA1 GLN 12 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 1o5aA1 GLN 12 HG2 0.04 0.06 -0.05 -0.04 2.40 2.41 1o5aA1 GLN 12 HG3 0.02 0.19 -0.43 -0.04 2.39 2.13 1o5aA1 GLN 12 HE21 -0.00 0.08 -0.04 -0.04 6.97 6.96 1o5aA1 GLN 12 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 1o5aA1 CYS 13 H 0.05 0.14 0.02 -0.55 8.50 8.17 1o5aA1 CYS 13 HA 0.04 -0.02 0.40 -0.75 4.58 4.24 1o5aA1 CYS 13 HB2 0.00 0.01 0.05 -0.04 2.97 2.99 1o5aA1 CYS 13 HB3 0.01 0.01 0.11 -0.04 2.97 3.05 1o5aA1 GLY 14 H 0.02 0.10 0.16 -0.55 8.43 8.16 1o5aA1 GLY 14 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1o5aA1 GLY 14 HA3 0.01 0.08 0.40 -0.51 4.01 4.00 1o5aA1 GLN 15 H 0.04 0.38 -0.44 -0.55 8.47 7.90 1o5aA1 GLN 15 HA 0.02 0.10 0.81 -0.75 4.36 4.53 1o5aA1 GLN 15 HB2 0.03 0.19 0.10 -0.04 2.15 2.43 1o5aA1 GLN 15 HB3 0.02 -0.01 -0.06 -0.04 2.02 1.93 1o5aA1 GLN 15 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.33 1o5aA1 GLN 15 HG3 0.01 -0.00 -0.01 -0.04 2.39 2.35 1o5aA1 GLN 15 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.86 1o5aA1 GLN 15 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.61 1o5aA1 LYS 16 H 0.01 0.17 0.20 -0.55 8.42 8.25 1o5aA1 LYS 16 HA 0.02 0.11 0.72 -0.75 4.32 4.42 1o5aA1 LYS 16 HB2 0.01 0.02 0.02 -0.04 1.87 1.88 1o5aA1 LYS 16 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 1o5aA1 LYS 16 HG2 0.01 -0.00 -0.09 -0.04 1.46 1.34 1o5aA1 LYS 16 HG3 0.01 0.08 0.01 -0.04 1.46 1.51 1o5aA1 LYS 16 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1o5aA1 LYS 16 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1o5aA1 LYS 16 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1o5aA1 LYS 16 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 1o5aA1 THR 17 H 0.01 0.09 0.04 -0.55 8.28 7.88 1o5aA1 THR 17 HA 0.00 0.18 0.48 -0.75 4.39 4.31 1o5aA1 THR 17 HB 0.00 0.09 -0.21 -0.04 4.32 4.16 1o5aA1 THR 17 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16