============================================================================= 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 -1.829 15.780 1.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8yA13 GLY 1 H 0.06 0.70 -0.50 -0.55 8.43 8.14 1o8yA13 GLY 1 HA2 0.02 0.10 0.14 -0.51 4.01 3.76 1o8yA13 GLY 1 HA3 0.02 0.01 0.06 -0.51 4.01 3.59 1o8yA13 ARG 2 H 0.08 0.02 0.11 -0.55 8.46 8.11 1o8yA13 ARG 2 HA 0.02 0.21 0.95 -0.75 4.34 4.77 1o8yA13 ARG 2 HB2 0.08 0.08 -0.06 -0.04 1.90 1.96 1o8yA13 ARG 2 HB3 0.20 -0.10 0.09 -0.04 1.80 1.95 1o8yA13 ARG 2 HG2 0.09 0.07 -0.17 -0.04 1.67 1.62 1o8yA13 ARG 2 HG3 0.05 0.03 0.07 -0.04 1.67 1.78 1o8yA13 ARG 2 HD2 0.07 0.01 -0.02 -0.04 3.22 3.24 1o8yA13 ARG 2 HD3 0.15 -0.05 -0.06 -0.04 3.22 3.23 1o8yA13 CYS 3 H -0.03 0.21 0.19 -0.55 8.50 8.32 1o8yA13 CYS 3 HA -0.36 0.21 1.13 -0.75 4.58 4.81 1o8yA13 CYS 3 HB2 -0.07 -0.02 0.03 -0.04 2.97 2.87 1o8yA13 CYS 3 HB3 -0.13 0.09 -0.05 -0.04 2.97 2.84 1o8yA13 THR 4 H -0.24 0.60 0.32 -0.55 8.28 8.41 1o8yA13 THR 4 HA 0.00 0.12 0.67 -0.75 4.39 4.43 1o8yA13 THR 4 HB 0.03 0.00 0.14 -0.04 4.32 4.45 1o8yA13 THR 4 HG23 0.07 0.00 -0.01 -0.04 1.22 1.24 1o8yA13 LYS 5 H 0.00 0.13 0.09 -0.55 8.42 8.09 1o8yA13 LYS 5 HA -0.02 0.19 0.45 -0.75 4.32 4.19 1o8yA13 LYS 5 HB2 0.00 -0.01 0.12 -0.04 1.87 1.95 1o8yA13 LYS 5 HB3 -0.00 0.04 0.08 -0.04 1.79 1.87 1o8yA13 LYS 5 HG2 -0.00 0.06 -0.06 -0.04 1.46 1.41 1o8yA13 LYS 5 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 1o8yA13 LYS 5 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 1o8yA13 LYS 5 HD3 0.00 0.01 0.01 -0.04 1.68 1.67 1o8yA13 LYS 5 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1o8yA13 LYS 5 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 1o8yA13 SER 6 HA -0.00 -0.09 0.17 -0.75 4.49 3.82 1o8yA13 SER 6 HB2 0.00 -0.05 0.19 -0.04 3.95 4.05 1o8yA13 SER 6 HB3 -0.00 0.03 1.21 -0.04 3.93 5.13 1o8yA13 ILE 7 H 0.00 -0.01 0.01 -0.55 8.25 7.69 1o8yA13 ILE 7 HA -0.00 0.01 0.35 -0.75 4.18 3.79 1o8yA13 ILE 7 HB 0.00 0.09 0.01 -0.04 1.89 1.94 1o8yA13 ILE 7 HG12 0.00 -0.06 0.02 -0.04 1.49 1.41 1o8yA13 ILE 7 HG13 0.00 0.01 -0.16 -0.04 1.21 1.02 1o8yA13 ILE 7 HG23 0.00 -0.02 0.04 -0.04 0.93 0.91 1o8yA13 ILE 7 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 1o8yA13 PRO 8 HA -0.02 0.09 0.40 -0.51 4.44 4.41 1o8yA13 PRO 8 HB2 -0.02 0.09 -0.02 -0.04 2.28 2.28 1o8yA13 PRO 8 HB3 -0.02 -0.01 0.13 -0.04 2.02 2.09 1o8yA13 PRO 8 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 1o8yA13 PRO 8 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1o8yA13 PRO 8 HD2 -0.00 0.03 0.19 -0.04 3.68 3.85 1o8yA13 PRO 8 HD3 -0.00 0.15 0.20 -0.04 3.65 3.95 1o8yA13 PRO 9 HA -0.04 0.02 0.31 -0.51 4.44 4.22 1o8yA13 PRO 9 HB2 -0.07 -0.01 -0.06 -0.04 2.28 2.10 1o8yA13 PRO 9 HB3 -0.05 0.10 0.12 -0.04 2.02 2.15 1o8yA13 PRO 9 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.02 1o8yA13 PRO 9 HG3 -0.03 0.02 0.10 -0.04 2.03 2.09 1o8yA13 PRO 9 HD2 -0.03 0.06 0.21 -0.04 3.68 3.88 1o8yA13 PRO 9 HD3 -0.02 0.21 0.22 -0.04 3.65 4.02 1o8yA13 ILE 10 H -0.11 0.07 0.17 -0.55 8.25 7.83 1o8yA13 ILE 10 HA -0.12 0.19 0.88 -0.75 4.18 4.38 1o8yA13 ILE 10 HB -0.12 -0.08 0.11 -0.04 1.89 1.76 1o8yA13 ILE 10 HG12 -0.02 0.07 -0.13 -0.04 1.49 1.37 1o8yA13 ILE 10 HG13 -0.03 0.05 -0.15 -0.04 1.21 1.04 1o8yA13 ILE 10 HG23 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1o8yA13 ILE 10 HD13 0.06 -0.01 -0.03 -0.04 0.88 0.85 1o8yA13 CYS 11 H -0.22 0.19 0.18 -0.55 8.50 8.10 1o8yA13 CYS 11 HA -0.52 0.19 1.05 -0.75 4.58 4.55 1o8yA13 CYS 11 HB2 -0.13 -0.02 0.05 -0.04 2.97 2.84 1o8yA13 CYS 11 HB3 -0.12 0.05 -0.07 -0.04 2.97 2.79 1o8yA13 PHE 12 H -0.23 0.65 0.34 -0.55 8.34 8.55 1o8yA13 PHE 12 HA 0.00 0.25 0.93 -0.75 4.62 5.05 1o8yA13 PHE 12 HB2 0.00 -0.07 0.15 -0.04 3.15 3.19 1o8yA13 PHE 12 HB3 0.00 -0.00 0.13 -0.04 3.06 3.15 1o8yA13 PHE 12 HD2 0.00 0.04 -0.08 -0.04 7.28 7.19 1o8yA13 PHE 12 HE2 0.00 -0.00 -0.12 -0.04 7.38 7.22 1o8yA13 PHE 12 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 1o8yA13 PRO 13 HA 0.05 0.12 0.36 -0.51 4.44 4.47 1o8yA13 PRO 13 HB2 0.04 0.05 -0.01 -0.04 2.28 2.32 1o8yA13 PRO 13 HB3 0.04 0.05 0.12 -0.04 2.02 2.20 1o8yA13 PRO 13 HG2 0.05 0.05 0.07 -0.04 2.03 2.15 1o8yA13 PRO 13 HG3 0.06 0.07 0.09 -0.04 2.03 2.21 1o8yA13 PRO 13 HD2 0.18 0.10 0.23 -0.04 3.68 4.14 1o8yA13 PRO 13 HD3 0.19 0.23 0.24 -0.04 3.65 4.26 1o8yA13 ASP 14 H 0.14 0.02 -0.69 -0.55 8.40 7.33 1o8yA13 ASP 14 HA 0.04 0.13 0.32 -0.75 4.63 4.37 1o8yA13 ASP 14 HB2 0.05 0.05 0.02 -0.04 2.71 2.79 1o8yA13 ASP 14 HB3 0.05 -0.00 -0.00 -0.04 2.70 2.71