============================================================================= 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 -4.957 7.492 -13.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8zA13 GLY 1 H 0.07 0.70 -0.51 -0.55 8.43 8.14 1o8zA13 GLY 1 HA2 0.03 0.13 0.13 -0.51 4.01 3.79 1o8zA13 GLY 1 HA3 0.04 0.02 0.03 -0.51 4.01 3.58 1o8zA13 ARG 2 H 0.09 0.04 0.04 -0.55 8.46 8.08 1o8zA13 ARG 2 HA 0.03 0.22 0.94 -0.75 4.34 4.78 1o8zA13 ARG 2 HB2 0.04 -0.13 0.19 -0.04 1.90 1.96 1o8zA13 ARG 2 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 1o8zA13 ARG 2 HG2 0.01 0.09 -0.09 -0.04 1.67 1.64 1o8zA13 ARG 2 HG3 0.02 0.03 -0.27 -0.04 1.67 1.41 1o8zA13 ARG 2 HD2 -0.05 -0.07 -0.01 -0.04 3.22 3.05 1o8zA13 ARG 2 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 1o8zA13 CYS 3 H 0.04 0.21 0.12 -0.55 8.50 8.32 1o8zA13 CYS 3 HA 0.09 0.12 0.97 -0.75 4.58 5.00 1o8zA13 CYS 3 HB2 0.03 0.00 0.06 -0.04 2.97 3.02 1o8zA13 CYS 3 HB3 0.03 0.06 -0.04 -0.04 2.97 2.98 1o8zA13 THR 4 H 0.07 0.75 0.35 -0.55 8.28 8.90 1o8zA13 THR 4 HA 0.04 0.08 0.58 -0.75 4.39 4.34 1o8zA13 THR 4 HB 0.04 -0.06 0.12 -0.04 4.32 4.38 1o8zA13 THR 4 HG23 0.11 -0.03 -0.01 -0.04 1.22 1.26 1o8zA13 LYS 5 H 0.02 0.11 0.08 -0.55 8.42 8.08 1o8zA13 LYS 5 HA 0.01 0.14 0.33 -0.75 4.32 4.05 1o8zA13 LYS 5 HB2 0.01 -0.00 0.16 -0.04 1.87 2.00 1o8zA13 LYS 5 HB3 0.01 0.04 0.12 -0.04 1.79 1.91 1o8zA13 LYS 5 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 1o8zA13 LYS 5 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1o8zA13 LYS 5 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1o8zA13 LYS 5 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 1o8zA13 LYS 5 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1o8zA13 LYS 5 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1o8zA13 SER 6 HA 0.02 -0.15 8.94 -0.75 4.49 12.55 1o8zA13 SER 6 HB2 0.01 -0.06 0.39 -0.04 3.95 4.25 1o8zA13 SER 6 HB3 0.01 -0.01 0.12 -0.04 3.93 4.00 1o8zA13 ILE 7 H 0.00 0.37 -0.22 -0.55 8.25 7.85 1o8zA13 ILE 7 HA 0.00 -0.08 0.22 -0.75 4.18 3.57 1o8zA13 ILE 7 HB 0.00 0.20 -0.28 -0.04 1.89 1.77 1o8zA13 ILE 7 HG12 0.00 0.00 -0.17 -0.04 1.49 1.29 1o8zA13 ILE 7 HG13 0.00 -0.03 -0.03 -0.04 1.21 1.12 1o8zA13 ILE 7 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 1o8zA13 ILE 7 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 1o8zA13 PRO 8 HA -0.00 0.07 0.25 -0.51 4.44 4.25 1o8zA13 PRO 8 HB2 -0.01 0.14 -0.06 -0.04 2.28 2.31 1o8zA13 PRO 8 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1o8zA13 PRO 8 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1o8zA13 PRO 8 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.06 1o8zA13 PRO 8 HD2 -0.01 0.08 0.26 -0.04 3.68 3.98 1o8zA13 PRO 8 HD3 -0.00 0.07 0.24 -0.04 3.65 3.91 1o8zA13 PRO 9 HA 0.01 0.08 0.25 -0.51 4.44 4.27 1o8zA13 PRO 9 HB2 0.01 -0.01 -0.11 -0.04 2.28 2.13 1o8zA13 PRO 9 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 1o8zA13 PRO 9 HG2 0.00 0.00 0.02 -0.04 2.03 2.01 1o8zA13 PRO 9 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1o8zA13 PRO 9 HD2 -0.00 0.08 0.13 -0.04 3.68 3.84 1o8zA13 PRO 9 HD3 0.00 0.14 0.08 -0.04 3.65 3.82 1o8zA13 ILE 10 H 0.03 0.13 0.22 -0.55 8.25 8.07 1o8zA13 ILE 10 HA -0.03 0.18 0.89 -0.75 4.18 4.46 1o8zA13 ILE 10 HB 0.05 -0.05 0.16 -0.04 1.89 2.02 1o8zA13 ILE 10 HG12 0.00 0.24 -0.08 -0.04 1.49 1.62 1o8zA13 ILE 10 HG13 0.01 -0.05 -0.00 -0.04 1.21 1.12 1o8zA13 ILE 10 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1o8zA13 ILE 10 HD13 -0.04 0.03 -0.08 -0.04 0.88 0.74 1o8zA13 CYS 11 H -0.07 0.25 0.18 -0.55 8.50 8.32 1o8zA13 CYS 11 HA 0.15 0.28 1.04 -0.75 4.58 5.30 1o8zA13 CYS 11 HB2 0.02 -0.02 -0.27 -0.04 2.97 2.66 1o8zA13 CYS 11 HB3 0.00 0.01 -0.09 -0.04 2.97 2.85 1o8zA13 PHE 12 H 0.33 0.47 0.24 -0.55 8.34 8.82 1o8zA13 PHE 12 HA 0.00 0.25 0.84 -0.75 4.62 4.95 1o8zA13 PHE 12 HB2 0.00 0.02 0.18 -0.04 3.15 3.31 1o8zA13 PHE 12 HB3 0.00 -0.05 0.12 -0.04 3.06 3.09 1o8zA13 PHE 12 HD2 0.00 0.01 -0.03 -0.04 7.28 7.22 1o8zA13 PHE 12 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 1o8zA13 PHE 12 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 1o8zA13 PRO 13 HA 0.04 0.12 0.35 -0.51 4.44 4.44 1o8zA13 PRO 13 HB2 0.05 0.05 -0.02 -0.04 2.28 2.32 1o8zA13 PRO 13 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 1o8zA13 PRO 13 HG2 0.09 0.05 0.07 -0.04 2.03 2.19 1o8zA13 PRO 13 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1o8zA13 PRO 13 HD2 0.30 0.09 0.22 -0.04 3.68 4.25 1o8zA13 PRO 13 HD3 -0.04 0.23 0.24 -0.04 3.65 4.04 1o8zA13 ASP 14 H 0.15 0.01 -0.71 -0.55 8.40 7.31 1o8zA13 ASP 14 HA 0.04 0.12 0.28 -0.75 4.63 4.32 1o8zA13 ASP 14 HB2 0.02 0.05 0.02 -0.04 2.71 2.75 1o8zA13 ASP 14 HB3 0.04 0.00 -0.00 -0.04 2.70 2.70