============================================================================= 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 -1.458 16.896 0.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8yA5 GLY 1 H 0.07 0.72 -0.44 -0.55 8.43 8.23 1o8yA5 GLY 1 HA2 0.03 0.11 0.15 -0.51 4.01 3.79 1o8yA5 GLY 1 HA3 0.04 0.02 0.07 -0.51 4.01 3.63 1o8yA5 ARG 2 H 0.12 0.03 0.12 -0.55 8.46 8.18 1o8yA5 ARG 2 HA 0.05 0.21 0.96 -0.75 4.34 4.81 1o8yA5 ARG 2 HB2 0.02 0.06 -0.03 -0.04 1.90 1.91 1o8yA5 ARG 2 HB3 0.08 -0.10 0.12 -0.04 1.80 1.86 1o8yA5 ARG 2 HG2 0.05 0.08 -0.13 -0.04 1.67 1.63 1o8yA5 ARG 2 HG3 0.02 0.03 0.07 -0.04 1.67 1.75 1o8yA5 ARG 2 HD2 -0.05 -0.00 -0.02 -0.04 3.22 3.11 1o8yA5 ARG 2 HD3 -0.13 -0.04 -0.05 -0.04 3.22 2.96 1o8yA5 CYS 3 H 0.06 0.21 0.20 -0.55 8.50 8.43 1o8yA5 CYS 3 HA 0.13 0.34 1.15 -0.75 4.58 5.44 1o8yA5 CYS 3 HB2 0.04 -0.03 0.02 -0.04 2.97 2.96 1o8yA5 CYS 3 HB3 0.03 0.09 -0.02 -0.04 2.97 3.03 1o8yA5 THR 4 H 0.08 0.37 0.31 -0.55 8.28 8.49 1o8yA5 THR 4 HA 0.05 0.13 0.88 -0.75 4.39 4.71 1o8yA5 THR 4 HB 0.06 -0.04 0.12 -0.04 4.32 4.42 1o8yA5 THR 4 HG23 0.18 0.04 -0.10 -0.04 1.22 1.30 1o8yA5 LYS 5 H 0.03 0.08 0.09 -0.55 8.42 8.06 1o8yA5 LYS 5 HA 0.02 0.15 0.39 -0.75 4.32 4.13 1o8yA5 LYS 5 HB2 0.01 0.00 0.13 -0.04 1.87 1.98 1o8yA5 LYS 5 HB3 0.01 0.04 0.09 -0.04 1.79 1.89 1o8yA5 LYS 5 HG2 0.01 0.04 -0.05 -0.04 1.46 1.43 1o8yA5 LYS 5 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1o8yA5 LYS 5 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 1o8yA5 LYS 5 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1o8yA5 LYS 5 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1o8yA5 LYS 5 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1o8yA5 SER 6 HA 0.01 -0.07 0.16 -0.75 4.49 3.83 1o8yA5 SER 6 HB2 0.00 0.00 0.20 -0.04 3.95 4.11 1o8yA5 SER 6 HB3 0.01 -0.04 0.51 -0.04 3.93 4.37 1o8yA5 ILE 7 H 0.01 0.05 -0.47 -0.55 8.25 7.29 1o8yA5 ILE 7 HA 0.00 0.19 0.94 -0.75 4.18 4.56 1o8yA5 ILE 7 HB 0.01 0.08 0.06 -0.04 1.89 2.00 1o8yA5 ILE 7 HG12 0.01 -0.10 -0.08 -0.04 1.49 1.28 1o8yA5 ILE 7 HG13 0.01 0.07 -0.13 -0.04 1.21 1.12 1o8yA5 ILE 7 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1o8yA5 ILE 7 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1o8yA5 PRO 8 HA -0.00 0.05 0.41 -0.51 4.44 4.38 1o8yA5 PRO 8 HB2 -0.01 0.12 0.00 -0.04 2.28 2.34 1o8yA5 PRO 8 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.09 1o8yA5 PRO 8 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1o8yA5 PRO 8 HG3 -0.01 0.01 0.10 -0.04 2.03 2.10 1o8yA5 PRO 8 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 1o8yA5 PRO 8 HD3 -0.00 0.18 0.24 -0.04 3.65 4.03 1o8yA5 PRO 9 HA 0.01 0.26 0.34 -0.51 4.44 4.54 1o8yA5 PRO 9 HB2 -0.00 -0.10 -0.02 -0.04 2.28 2.11 1o8yA5 PRO 9 HB3 0.01 0.24 0.19 -0.04 2.02 2.42 1o8yA5 PRO 9 HG2 -0.01 -0.04 0.09 -0.04 2.03 2.03 1o8yA5 PRO 9 HG3 0.00 0.02 0.11 -0.04 2.03 2.11 1o8yA5 PRO 9 HD2 -0.01 0.03 0.22 -0.04 3.68 3.89 1o8yA5 PRO 9 HD3 -0.00 0.14 0.22 -0.04 3.65 3.97 1o8yA5 ILE 10 H 0.02 0.12 0.23 -0.55 8.25 8.07 1o8yA5 ILE 10 HA -0.10 0.17 0.92 -0.75 4.18 4.42 1o8yA5 ILE 10 HB 0.08 -0.08 0.12 -0.04 1.89 1.96 1o8yA5 ILE 10 HG12 -0.05 0.04 -0.14 -0.04 1.49 1.29 1o8yA5 ILE 10 HG13 -0.00 0.17 -0.48 -0.04 1.21 0.86 1o8yA5 ILE 10 HG23 -0.35 -0.01 -0.09 -0.04 0.93 0.45 1o8yA5 ILE 10 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.80 1o8yA5 CYS 11 H -0.20 0.19 0.18 -0.55 8.50 8.12 1o8yA5 CYS 11 HA 0.05 0.30 1.14 -0.75 4.58 5.32 1o8yA5 CYS 11 HB2 -0.08 -0.02 0.06 -0.04 2.97 2.89 1o8yA5 CYS 11 HB3 -0.02 0.03 -0.04 -0.04 2.97 2.90 1o8yA5 PHE 12 H 0.22 0.56 0.35 -0.55 8.34 8.92 1o8yA5 PHE 12 HA 0.00 0.26 0.95 -0.75 4.62 5.07 1o8yA5 PHE 12 HB2 0.00 -0.03 0.17 -0.04 3.15 3.25 1o8yA5 PHE 12 HB3 0.00 -0.04 0.12 -0.04 3.06 3.09 1o8yA5 PHE 12 HD2 0.00 0.09 -0.05 -0.04 7.28 7.27 1o8yA5 PHE 12 HE2 0.00 0.01 -0.10 -0.04 7.38 7.24 1o8yA5 PHE 12 HZ 0.00 -0.00 -0.08 -0.04 7.32 7.20 1o8yA5 PRO 13 HA 0.04 0.12 0.37 -0.51 4.44 4.46 1o8yA5 PRO 13 HB2 0.05 0.05 -0.01 -0.04 2.28 2.33 1o8yA5 PRO 13 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1o8yA5 PRO 13 HG2 0.09 0.05 0.07 -0.04 2.03 2.20 1o8yA5 PRO 13 HG3 0.05 0.07 0.09 -0.04 2.03 2.21 1o8yA5 PRO 13 HD2 0.30 0.10 0.23 -0.04 3.68 4.27 1o8yA5 PRO 13 HD3 0.06 0.23 0.24 -0.04 3.65 4.14 1o8yA5 ASP 14 H 0.15 0.02 -0.69 -0.55 8.40 7.32 1o8yA5 ASP 14 HA 0.04 0.14 0.35 -0.75 4.63 4.40 1o8yA5 ASP 14 HB2 0.01 0.05 0.02 -0.04 2.71 2.74 1o8yA5 ASP 14 HB3 0.03 -0.00 -0.01 -0.04 2.70 2.68