============================================================================= 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 -3.760 6.426 -11.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8zA17 GLY 1 H 0.06 0.74 -0.43 -0.55 8.43 8.26 1o8zA17 GLY 1 HA2 0.02 0.13 0.14 -0.51 4.01 3.79 1o8zA17 GLY 1 HA3 0.01 0.02 0.03 -0.51 4.01 3.56 1o8zA17 ARG 2 H 0.05 0.12 0.09 -0.55 8.46 8.17 1o8zA17 ARG 2 HA 0.00 0.20 0.91 -0.75 4.34 4.70 1o8zA17 ARG 2 HB2 0.19 -0.13 0.09 -0.04 1.90 2.01 1o8zA17 ARG 2 HB3 0.08 0.08 0.01 -0.04 1.80 1.93 1o8zA17 ARG 2 HG2 0.04 0.12 -0.10 -0.04 1.67 1.69 1o8zA17 ARG 2 HG3 0.06 -0.01 -0.50 -0.04 1.67 1.18 1o8zA17 ARG 2 HD2 0.10 -0.08 -0.04 -0.04 3.22 3.16 1o8zA17 ARG 2 HD3 0.07 0.01 -0.03 -0.04 3.22 3.23 1o8zA17 CYS 3 H -0.05 0.19 0.15 -0.55 8.50 8.23 1o8zA17 CYS 3 HA -0.27 0.15 0.91 -0.75 4.58 4.62 1o8zA17 CYS 3 HB2 -0.06 -0.03 0.08 -0.04 2.97 2.91 1o8zA17 CYS 3 HB3 -0.09 0.14 -0.09 -0.04 2.97 2.90 1o8zA17 THR 4 H -0.26 0.49 0.28 -0.55 8.28 8.25 1o8zA17 THR 4 HA -0.03 0.08 0.62 -0.75 4.39 4.31 1o8zA17 THR 4 HB -0.01 -0.04 0.05 -0.04 4.32 4.28 1o8zA17 THR 4 HG23 -0.13 0.03 0.08 -0.04 1.22 1.15 1o8zA17 LYS 5 H 0.00 0.07 0.09 -0.55 8.42 8.03 1o8zA17 LYS 5 HA -0.00 0.02 0.23 -0.75 4.32 3.81 1o8zA17 LYS 5 HB2 -0.02 0.15 0.03 -0.04 1.87 1.98 1o8zA17 LYS 5 HB3 -0.01 0.00 0.12 -0.04 1.79 1.87 1o8zA17 LYS 5 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1o8zA17 LYS 5 HG3 -0.00 -0.10 -0.39 -0.04 1.46 0.92 1o8zA17 LYS 5 HD2 -0.01 0.12 0.09 -0.04 1.69 1.85 1o8zA17 LYS 5 HD3 -0.00 -0.05 0.04 -0.04 1.68 1.63 1o8zA17 LYS 5 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.85 1o8zA17 LYS 5 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.82 1o8zA17 SER 6 HA -0.00 -0.14 0.25 -0.75 4.49 3.84 1o8zA17 SER 6 HB2 0.01 0.02 -0.02 -0.04 3.95 3.93 1o8zA17 SER 6 HB3 0.02 -0.02 -0.04 -0.04 3.93 3.84 1o8zA17 ILE 7 H -0.00 0.28 -0.14 -0.55 8.25 7.84 1o8zA17 ILE 7 HA -0.01 -0.03 0.43 -0.75 4.18 3.81 1o8zA17 ILE 7 HB 0.00 0.09 -0.25 -0.04 1.89 1.70 1o8zA17 ILE 7 HG12 0.00 -0.05 -0.01 -0.04 1.49 1.39 1o8zA17 ILE 7 HG13 -0.00 0.04 -0.20 -0.04 1.21 1.01 1o8zA17 ILE 7 HG23 0.00 0.00 -0.00 -0.04 0.93 0.89 1o8zA17 ILE 7 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 1o8zA17 PRO 8 HA -0.01 0.06 0.27 -0.51 4.44 4.25 1o8zA17 PRO 8 HB2 -0.02 0.16 -0.07 -0.04 2.28 2.31 1o8zA17 PRO 8 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1o8zA17 PRO 8 HG2 -0.01 0.03 0.06 -0.04 2.03 2.06 1o8zA17 PRO 8 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.06 1o8zA17 PRO 8 HD2 -0.01 0.08 0.25 -0.04 3.68 3.96 1o8zA17 PRO 8 HD3 -0.01 0.07 0.25 -0.04 3.65 3.93 1o8zA17 PRO 9 HA -0.04 0.05 0.40 -0.51 4.44 4.34 1o8zA17 PRO 9 HB2 -0.07 0.04 -0.52 -0.04 2.28 1.69 1o8zA17 PRO 9 HB3 -0.04 -0.01 -0.35 -0.04 2.02 1.57 1o8zA17 PRO 9 HG2 -0.03 0.01 -0.01 -0.04 2.03 1.95 1o8zA17 PRO 9 HG3 -0.02 0.00 0.07 -0.04 2.03 2.04 1o8zA17 PRO 9 HD2 -0.02 0.07 0.13 -0.04 3.68 3.81 1o8zA17 PRO 9 HD3 -0.02 0.13 0.12 -0.04 3.65 3.84 1o8zA17 ILE 10 H -0.11 0.10 0.27 -0.55 8.25 7.95 1o8zA17 ILE 10 HA -0.10 0.19 0.85 -0.75 4.18 4.37 1o8zA17 ILE 10 HB -0.04 0.17 -0.03 -0.04 1.89 1.95 1o8zA17 ILE 10 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.41 1o8zA17 ILE 10 HG13 -0.10 0.01 0.06 -0.04 1.21 1.14 1o8zA17 ILE 10 HG23 -0.13 -0.04 -0.04 -0.04 0.93 0.68 1o8zA17 ILE 10 HD13 -0.03 0.01 0.04 -0.04 0.88 0.86 1o8zA17 CYS 11 H -0.15 0.19 0.15 -0.55 8.50 8.14 1o8zA17 CYS 11 HA -0.46 0.24 1.12 -0.75 4.58 4.73 1o8zA17 CYS 11 HB2 -0.11 -0.03 -0.03 -0.04 2.97 2.75 1o8zA17 CYS 11 HB3 -0.09 0.02 -0.08 -0.04 2.97 2.78 1o8zA17 PHE 12 H -0.46 0.58 0.34 -0.55 8.34 8.24 1o8zA17 PHE 12 HA 0.00 0.17 0.61 -0.75 4.62 4.65 1o8zA17 PHE 12 HB2 0.00 -0.09 0.15 -0.04 3.15 3.17 1o8zA17 PHE 12 HB3 0.00 0.02 0.14 -0.04 3.06 3.18 1o8zA17 PHE 12 HD2 0.00 0.01 -0.04 -0.04 7.28 7.22 1o8zA17 PHE 12 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 1o8zA17 PHE 12 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.27 1o8zA17 PRO 13 HA 0.05 0.12 0.36 -0.51 4.44 4.46 1o8zA17 PRO 13 HB2 0.04 0.04 -0.02 -0.04 2.28 2.31 1o8zA17 PRO 13 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1o8zA17 PRO 13 HG2 0.05 0.04 0.07 -0.04 2.03 2.14 1o8zA17 PRO 13 HG3 0.06 0.07 0.10 -0.04 2.03 2.22 1o8zA17 PRO 13 HD2 0.18 0.08 0.22 -0.04 3.68 4.13 1o8zA17 PRO 13 HD3 0.18 0.22 0.24 -0.04 3.65 4.25 1o8zA17 ASP 14 H 0.15 0.00 -0.72 -0.55 8.40 7.28 1o8zA17 ASP 14 HA 0.04 0.11 0.27 -0.75 4.63 4.30 1o8zA17 ASP 14 HB2 0.06 0.04 0.00 -0.04 2.71 2.77 1o8zA17 ASP 14 HB3 0.06 -0.01 -0.01 -0.04 2.70 2.69