============================================================================= 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 -1.841 17.000 1.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8yA17 GLY 1 H 0.07 0.75 -0.41 -0.55 8.43 8.29 1o8yA17 GLY 1 HA2 0.03 0.12 0.14 -0.51 4.01 3.78 1o8yA17 GLY 1 HA3 0.04 0.02 0.06 -0.51 4.01 3.63 1o8yA17 ARG 2 H 0.10 0.02 0.12 -0.55 8.46 8.15 1o8yA17 ARG 2 HA 0.04 0.22 0.95 -0.75 4.34 4.79 1o8yA17 ARG 2 HB2 0.01 -0.11 0.08 -0.04 1.90 1.84 1o8yA17 ARG 2 HB3 -0.01 0.07 0.04 -0.04 1.80 1.85 1o8yA17 ARG 2 HG2 0.02 0.03 -0.37 -0.04 1.67 1.31 1o8yA17 ARG 2 HG3 -0.02 -0.02 -0.06 -0.04 1.67 1.53 1o8yA17 ARG 2 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1o8yA17 ARG 2 HD3 0.01 0.18 -0.06 -0.04 3.22 3.31 1o8yA17 CYS 3 H 0.05 0.23 0.19 -0.55 8.50 8.42 1o8yA17 CYS 3 HA 0.17 0.33 1.17 -0.75 4.58 5.50 1o8yA17 CYS 3 HB2 0.04 -0.01 -0.00 -0.04 2.97 2.96 1o8yA17 CYS 3 HB3 0.06 -0.02 -0.02 -0.04 2.97 2.94 1o8yA17 THR 4 H 0.11 0.55 0.33 -0.55 8.28 8.72 1o8yA17 THR 4 HA 0.04 0.06 0.45 -0.75 4.39 4.19 1o8yA17 THR 4 HB 0.04 0.10 0.05 -0.04 4.32 4.47 1o8yA17 THR 4 HG23 0.11 0.00 0.06 -0.04 1.22 1.35 1o8yA17 LYS 5 H 0.04 -0.03 -0.26 -0.55 8.42 7.62 1o8yA17 LYS 5 HA 0.02 0.02 0.14 -0.75 4.32 3.75 1o8yA17 LYS 5 HB2 0.01 0.21 -0.30 -0.04 1.87 1.76 1o8yA17 LYS 5 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1o8yA17 LYS 5 HG2 0.02 -0.02 -0.07 -0.04 1.46 1.35 1o8yA17 LYS 5 HG3 0.03 -0.01 -0.40 -0.04 1.46 1.04 1o8yA17 LYS 5 HD2 0.01 0.06 -0.05 -0.04 1.69 1.67 1o8yA17 LYS 5 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.62 1o8yA17 LYS 5 HE2 0.02 -0.13 0.03 -0.04 2.99 2.87 1o8yA17 LYS 5 HE3 0.01 0.02 0.02 -0.04 2.99 3.01 1o8yA17 SER 6 HA 0.00 -0.08 0.17 -0.75 4.49 3.82 1o8yA17 SER 6 HB2 0.01 0.04 0.36 -0.04 3.95 4.31 1o8yA17 SER 6 HB3 0.01 -0.10 0.20 -0.04 3.93 4.00 1o8yA17 ILE 7 H 0.00 -0.01 0.09 -0.55 8.25 7.79 1o8yA17 ILE 7 HA 0.00 0.04 0.43 -0.75 4.18 3.90 1o8yA17 ILE 7 HB 0.00 0.07 0.07 -0.04 1.89 1.99 1o8yA17 ILE 7 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 1o8yA17 ILE 7 HG13 0.01 -0.06 0.07 -0.04 1.21 1.19 1o8yA17 ILE 7 HG23 0.00 -0.02 0.04 -0.04 0.93 0.91 1o8yA17 ILE 7 HD13 0.01 0.01 -0.11 -0.04 0.88 0.74 1o8yA17 PRO 8 HA 0.00 0.08 0.33 -0.51 4.44 4.35 1o8yA17 PRO 8 HB2 -0.00 0.09 -0.02 -0.04 2.28 2.30 1o8yA17 PRO 8 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 1o8yA17 PRO 8 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.05 1o8yA17 PRO 8 HG3 -0.00 0.02 0.09 -0.04 2.03 2.09 1o8yA17 PRO 8 HD2 -0.00 0.04 0.19 -0.04 3.68 3.87 1o8yA17 PRO 8 HD3 -0.00 0.16 0.21 -0.04 3.65 3.98 1o8yA17 PRO 9 HA 0.02 0.09 0.36 -0.51 4.44 4.39 1o8yA17 PRO 9 HB2 0.02 -0.03 -0.08 -0.04 2.28 2.15 1o8yA17 PRO 9 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1o8yA17 PRO 9 HG2 0.01 0.00 0.04 -0.04 2.03 2.04 1o8yA17 PRO 9 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1o8yA17 PRO 9 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 1o8yA17 PRO 9 HD3 0.01 0.22 0.14 -0.04 3.65 3.98 1o8yA17 ILE 10 H 0.05 0.04 0.22 -0.55 8.25 8.01 1o8yA17 ILE 10 HA -0.03 0.22 0.90 -0.75 4.18 4.52 1o8yA17 ILE 10 HB 0.11 -0.09 0.15 -0.04 1.89 2.01 1o8yA17 ILE 10 HG12 -0.02 0.08 -0.11 -0.04 1.49 1.40 1o8yA17 ILE 10 HG13 0.02 0.03 -0.14 -0.04 1.21 1.07 1o8yA17 ILE 10 HG23 -0.16 0.02 -0.05 -0.04 0.93 0.70 1o8yA17 ILE 10 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 1o8yA17 CYS 11 H -0.07 0.23 0.18 -0.55 8.50 8.29 1o8yA17 CYS 11 HA 0.15 0.23 1.11 -0.75 4.58 5.32 1o8yA17 CYS 11 HB2 -0.01 -0.01 0.03 -0.04 2.97 2.94 1o8yA17 CYS 11 HB3 0.03 0.06 -0.08 -0.04 2.97 2.94 1o8yA17 PHE 12 H 0.31 0.74 0.38 -0.55 8.34 9.21 1o8yA17 PHE 12 HA 0.00 0.25 0.91 -0.75 4.62 5.02 1o8yA17 PHE 12 HB2 0.00 0.01 0.17 -0.04 3.15 3.30 1o8yA17 PHE 12 HB3 0.00 -0.06 0.12 -0.04 3.06 3.07 1o8yA17 PHE 12 HD2 0.00 0.03 -0.09 -0.04 7.28 7.17 1o8yA17 PHE 12 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 1o8yA17 PHE 12 HZ 0.00 0.00 -0.06 -0.04 7.32 7.23 1o8yA17 PRO 13 HA 0.04 0.12 0.36 -0.51 4.44 4.45 1o8yA17 PRO 13 HB2 0.05 0.05 -0.02 -0.04 2.28 2.32 1o8yA17 PRO 13 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1o8yA17 PRO 13 HG2 0.09 0.05 0.07 -0.04 2.03 2.19 1o8yA17 PRO 13 HG3 0.02 0.07 0.09 -0.04 2.03 2.18 1o8yA17 PRO 13 HD2 0.29 0.09 0.22 -0.04 3.68 4.25 1o8yA17 PRO 13 HD3 -0.03 0.22 0.24 -0.04 3.65 4.04 1o8yA17 ASP 14 H 0.15 0.01 -0.69 -0.55 8.40 7.33 1o8yA17 ASP 14 HA 0.04 0.15 0.36 -0.75 4.63 4.42 1o8yA17 ASP 14 HB2 0.02 0.05 0.02 -0.04 2.71 2.75 1o8yA17 ASP 14 HB3 0.04 0.00 -0.01 -0.04 2.70 2.69