============================================================================= 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 12 1.000 -3.747 5.916 -12.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8zA16 GLY 1 H 0.07 0.71 -0.48 -0.55 8.43 8.19 1o8zA16 GLY 1 HA2 0.03 0.11 0.14 -0.51 4.01 3.78 1o8zA16 GLY 1 HA3 0.02 0.01 0.06 -0.51 4.01 3.60 1o8zA16 ARG 2 H 0.12 0.04 0.10 -0.55 8.46 8.16 1o8zA16 ARG 2 HA 0.05 0.20 0.93 -0.75 4.34 4.78 1o8zA16 ARG 2 HB2 0.08 0.09 -0.12 -0.04 1.90 1.92 1o8zA16 ARG 2 HB3 0.21 -0.09 0.08 -0.04 1.80 1.95 1o8zA16 ARG 2 HG2 0.16 0.05 -0.23 -0.04 1.67 1.61 1o8zA16 ARG 2 HG3 0.07 0.03 0.05 -0.04 1.67 1.78 1o8zA16 ARG 2 HD2 0.05 0.01 -0.03 -0.04 3.22 3.20 1o8zA16 ARG 2 HD3 0.09 -0.05 -0.07 -0.04 3.22 3.16 1o8zA16 CYS 3 H 0.02 0.23 0.15 -0.55 8.50 8.35 1o8zA16 CYS 3 HA -0.28 0.27 1.12 -0.75 4.58 4.94 1o8zA16 CYS 3 HB2 -0.05 -0.03 -0.01 -0.04 2.97 2.85 1o8zA16 CYS 3 HB3 -0.13 0.04 -0.11 -0.04 2.97 2.73 1o8zA16 THR 4 H -0.14 0.59 0.29 -0.55 8.28 8.47 1o8zA16 THR 4 HA 0.09 0.04 0.43 -0.75 4.39 4.19 1o8zA16 THR 4 HB 0.04 0.04 0.18 -0.04 4.32 4.54 1o8zA16 THR 4 HG23 0.13 0.01 0.14 -0.04 1.22 1.46 1o8zA16 LYS 5 H -0.03 0.04 -0.12 -0.55 8.42 7.75 1o8zA16 LYS 5 HA -0.00 0.20 0.45 -0.75 4.32 4.21 1o8zA16 LYS 5 HB2 0.00 0.11 -0.26 -0.04 1.87 1.68 1o8zA16 LYS 5 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 1o8zA16 LYS 5 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 1o8zA16 LYS 5 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 1o8zA16 LYS 5 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1o8zA16 LYS 5 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.66 1o8zA16 LYS 5 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1o8zA16 LYS 5 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1o8zA16 SER 6 HA -0.01 -0.32 2.47 -0.75 4.49 5.88 1o8zA16 SER 6 HB2 0.02 -0.00 0.06 -0.04 3.95 3.99 1o8zA16 SER 6 HB3 0.01 0.04 -0.22 -0.04 3.93 3.71 1o8zA16 ILE 7 H -0.00 0.27 -0.06 -0.55 8.25 7.91 1o8zA16 ILE 7 HA -0.01 -0.00 0.57 -0.75 4.18 3.99 1o8zA16 ILE 7 HB -0.00 0.04 -0.28 -0.04 1.89 1.60 1o8zA16 ILE 7 HG12 -0.00 -0.05 -0.02 -0.04 1.49 1.38 1o8zA16 ILE 7 HG13 -0.00 0.04 -0.22 -0.04 1.21 0.99 1o8zA16 ILE 7 HG23 0.00 0.00 0.04 -0.04 0.93 0.94 1o8zA16 ILE 7 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.83 1o8zA16 PRO 8 HA -0.01 0.08 0.31 -0.51 4.44 4.30 1o8zA16 PRO 8 HB2 -0.02 0.14 -0.06 -0.04 2.28 2.30 1o8zA16 PRO 8 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 1o8zA16 PRO 8 HG2 -0.01 0.02 0.06 -0.04 2.03 2.05 1o8zA16 PRO 8 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 1o8zA16 PRO 8 HD2 -0.01 0.08 0.25 -0.04 3.68 3.96 1o8zA16 PRO 8 HD3 -0.01 0.07 0.25 -0.04 3.65 3.93 1o8zA16 PRO 9 HA -0.04 0.02 1.72 -0.51 4.44 5.63 1o8zA16 PRO 9 HB2 -0.06 -0.08 -0.10 -0.04 2.28 1.99 1o8zA16 PRO 9 HB3 -0.04 0.20 0.38 -0.04 2.02 2.52 1o8zA16 PRO 9 HG2 -0.03 -0.04 0.07 -0.04 2.03 1.99 1o8zA16 PRO 9 HG3 -0.02 0.09 0.14 -0.04 2.03 2.19 1o8zA16 PRO 9 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 1o8zA16 PRO 9 HD3 -0.02 0.13 0.20 -0.04 3.65 3.93 1o8zA16 ILE 10 H -0.10 0.05 -0.35 -0.55 8.25 7.30 1o8zA16 ILE 10 HA -0.16 0.19 0.85 -0.75 4.18 4.31 1o8zA16 ILE 10 HB -0.12 -0.08 0.12 -0.04 1.89 1.77 1o8zA16 ILE 10 HG12 -0.04 0.02 -0.15 -0.04 1.49 1.27 1o8zA16 ILE 10 HG13 -0.04 0.15 -0.23 -0.04 1.21 1.06 1o8zA16 ILE 10 HG23 -0.21 0.02 -0.07 -0.04 0.93 0.63 1o8zA16 ILE 10 HD13 0.05 -0.02 -0.00 -0.04 0.88 0.86 1o8zA16 CYS 11 H -0.29 0.19 0.13 -0.55 8.50 7.98 1o8zA16 CYS 11 HA -0.50 0.14 0.92 -0.75 4.58 4.39 1o8zA16 CYS 11 HB2 -0.16 0.00 0.03 -0.04 2.97 2.80 1o8zA16 CYS 11 HB3 -0.14 0.04 -0.08 -0.04 2.97 2.75 1o8zA16 PHE 12 H -0.15 0.36 0.23 -0.55 8.34 8.23 1o8zA16 PHE 12 HA 0.00 0.26 0.94 -0.75 4.62 5.06 1o8zA16 PHE 12 HB2 0.00 -0.06 0.16 -0.04 3.15 3.21 1o8zA16 PHE 12 HB3 0.00 -0.01 0.12 -0.04 3.06 3.13 1o8zA16 PHE 12 HD2 0.00 0.05 -0.03 -0.04 7.28 7.26 1o8zA16 PHE 12 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.23 1o8zA16 PHE 12 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 1o8zA16 PRO 13 HA 0.05 0.11 0.36 -0.51 4.44 4.46 1o8zA16 PRO 13 HB2 0.04 0.05 -0.02 -0.04 2.28 2.32 1o8zA16 PRO 13 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 1o8zA16 PRO 13 HG2 0.06 0.05 0.07 -0.04 2.03 2.17 1o8zA16 PRO 13 HG3 0.07 0.07 0.09 -0.04 2.03 2.22 1o8zA16 PRO 13 HD2 0.21 0.11 0.23 -0.04 3.68 4.19 1o8zA16 PRO 13 HD3 0.18 0.22 0.23 -0.04 3.65 4.24 1o8zA16 ASP 14 H 0.14 0.03 -0.67 -0.55 8.40 7.36 1o8zA16 ASP 14 HA 0.04 0.13 0.32 -0.75 4.63 4.37 1o8zA16 ASP 14 HB2 0.04 0.05 0.02 -0.04 2.71 2.77 1o8zA16 ASP 14 HB3 0.04 -0.00 -0.01 -0.04 2.70 2.69