============================================================================= 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 -1.649 17.280 1.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8yA19 GLY 1 H 0.07 0.73 -0.44 -0.55 8.43 8.25 1o8yA19 GLY 1 HA2 0.03 0.10 0.15 -0.51 4.01 3.78 1o8yA19 GLY 1 HA3 0.04 0.02 0.07 -0.51 4.01 3.63 1o8yA19 ARG 2 H 0.11 0.02 0.12 -0.55 8.46 8.16 1o8yA19 ARG 2 HA 0.04 0.22 0.95 -0.75 4.34 4.80 1o8yA19 ARG 2 HB2 0.04 -0.12 0.11 -0.04 1.90 1.88 1o8yA19 ARG 2 HB3 0.01 0.06 0.01 -0.04 1.80 1.83 1o8yA19 ARG 2 HG2 0.01 0.09 -0.08 -0.04 1.67 1.64 1o8yA19 ARG 2 HG3 0.02 0.07 -0.31 -0.04 1.67 1.41 1o8yA19 ARG 2 HD2 -0.05 -0.07 -0.03 -0.04 3.22 3.04 1o8yA19 ARG 2 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.12 1o8yA19 CYS 3 H 0.05 0.21 0.19 -0.55 8.50 8.40 1o8yA19 CYS 3 HA 0.14 0.37 1.17 -0.75 4.58 5.50 1o8yA19 CYS 3 HB2 0.04 -0.02 -0.00 -0.04 2.97 2.95 1o8yA19 CYS 3 HB3 0.05 0.06 -0.08 -0.04 2.97 2.96 1o8yA19 THR 4 H 0.09 0.43 0.30 -0.55 8.28 8.56 1o8yA19 THR 4 HA 0.04 0.04 0.55 -0.75 4.39 4.27 1o8yA19 THR 4 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 1o8yA19 THR 4 HG23 0.13 0.08 0.12 -0.04 1.22 1.52 1o8yA19 LYS 5 H 0.02 0.04 0.09 -0.55 8.42 8.02 1o8yA19 LYS 5 HA 0.01 0.12 0.23 -0.75 4.32 3.94 1o8yA19 LYS 5 HB2 0.01 -0.01 0.11 -0.04 1.87 1.95 1o8yA19 LYS 5 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1o8yA19 LYS 5 HG2 0.01 0.05 0.02 -0.04 1.46 1.49 1o8yA19 LYS 5 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 1o8yA19 LYS 5 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1o8yA19 LYS 5 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1o8yA19 LYS 5 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1o8yA19 LYS 5 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 1o8yA19 SER 6 HA 0.00 -0.12 0.22 -0.75 4.49 3.84 1o8yA19 SER 6 HB2 0.00 0.10 1.14 -0.04 3.95 5.15 1o8yA19 SER 6 HB3 0.01 -0.05 -0.13 -0.04 3.93 3.71 1o8yA19 ILE 7 H 0.00 -0.01 0.12 -0.55 8.25 7.81 1o8yA19 ILE 7 HA 0.00 0.02 0.41 -0.75 4.18 3.86 1o8yA19 ILE 7 HB 0.01 -0.06 0.13 -0.04 1.89 1.92 1o8yA19 ILE 7 HG12 0.00 -0.01 0.05 -0.04 1.49 1.49 1o8yA19 ILE 7 HG13 0.00 0.01 0.06 -0.04 1.21 1.24 1o8yA19 ILE 7 HG23 0.00 0.06 -0.04 -0.04 0.93 0.91 1o8yA19 ILE 7 HD13 0.01 -0.01 0.06 -0.04 0.88 0.89 1o8yA19 PRO 8 HA 0.00 0.08 0.32 -0.51 4.44 4.34 1o8yA19 PRO 8 HB2 -0.01 0.09 -0.02 -0.04 2.28 2.31 1o8yA19 PRO 8 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 1o8yA19 PRO 8 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 1o8yA19 PRO 8 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1o8yA19 PRO 8 HD2 -0.00 0.02 0.21 -0.04 3.68 3.87 1o8yA19 PRO 8 HD3 -0.00 0.17 0.22 -0.04 3.65 3.99 1o8yA19 PRO 9 HA 0.02 0.09 0.35 -0.51 4.44 4.40 1o8yA19 PRO 9 HB2 0.02 -0.06 -0.07 -0.04 2.28 2.13 1o8yA19 PRO 9 HB3 0.02 0.27 0.07 -0.04 2.02 2.33 1o8yA19 PRO 9 HG2 0.01 -0.03 0.05 -0.04 2.03 2.02 1o8yA19 PRO 9 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1o8yA19 PRO 9 HD2 0.00 0.04 0.18 -0.04 3.68 3.87 1o8yA19 PRO 9 HD3 0.01 0.19 0.13 -0.04 3.65 3.94 1o8yA19 ILE 10 H 0.05 0.08 0.22 -0.55 8.25 8.05 1o8yA19 ILE 10 HA -0.03 0.19 0.88 -0.75 4.18 4.46 1o8yA19 ILE 10 HB 0.12 -0.08 0.15 -0.04 1.89 2.03 1o8yA19 ILE 10 HG12 -0.01 0.06 -0.08 -0.04 1.49 1.41 1o8yA19 ILE 10 HG13 0.02 0.05 -0.11 -0.04 1.21 1.14 1o8yA19 ILE 10 HG23 -0.15 0.03 -0.03 -0.04 0.93 0.73 1o8yA19 ILE 10 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.87 1o8yA19 CYS 11 H -0.09 0.18 0.19 -0.55 8.50 8.23 1o8yA19 CYS 11 HA 0.12 0.27 1.06 -0.75 4.58 5.27 1o8yA19 CYS 11 HB2 -0.04 -0.02 0.06 -0.04 2.97 2.93 1o8yA19 CYS 11 HB3 0.01 0.03 -0.06 -0.04 2.97 2.91 1o8yA19 PHE 12 H 0.23 0.51 0.33 -0.55 8.34 8.85 1o8yA19 PHE 12 HA 0.00 0.26 0.94 -0.75 4.62 5.06 1o8yA19 PHE 12 HB2 0.00 0.06 0.17 -0.04 3.15 3.34 1o8yA19 PHE 12 HB3 0.00 -0.10 0.11 -0.04 3.06 3.02 1o8yA19 PHE 12 HD2 0.00 0.04 -0.11 -0.04 7.28 7.16 1o8yA19 PHE 12 HE2 0.00 -0.01 -0.08 -0.04 7.38 7.25 1o8yA19 PHE 12 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 1o8yA19 PRO 13 HA 0.04 0.12 0.37 -0.51 4.44 4.46 1o8yA19 PRO 13 HB2 0.06 0.05 -0.02 -0.04 2.28 2.33 1o8yA19 PRO 13 HB3 0.03 0.05 0.12 -0.04 2.02 2.19 1o8yA19 PRO 13 HG2 0.11 0.05 0.07 -0.04 2.03 2.21 1o8yA19 PRO 13 HG3 0.04 0.07 0.09 -0.04 2.03 2.20 1o8yA19 PRO 13 HD2 0.37 0.10 0.23 -0.04 3.68 4.33 1o8yA19 PRO 13 HD3 -0.01 0.23 0.24 -0.04 3.65 4.06 1o8yA19 ASP 14 H 0.15 0.02 -0.65 -0.55 8.40 7.38 1o8yA19 ASP 14 HA 0.04 0.14 0.35 -0.75 4.63 4.41 1o8yA19 ASP 14 HB2 0.02 0.04 0.01 -0.04 2.71 2.74 1o8yA19 ASP 14 HB3 0.04 -0.00 -0.01 -0.04 2.70 2.68