============================================================================= 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 -1.734 15.847 1.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8yA10 GLY 1 H 0.06 0.77 -0.38 -0.55 8.43 8.34 1o8yA10 GLY 1 HA2 0.02 0.12 0.14 -0.51 4.01 3.78 1o8yA10 GLY 1 HA3 0.01 0.02 0.06 -0.51 4.01 3.59 1o8yA10 ARG 2 H 0.08 0.02 0.12 -0.55 8.46 8.12 1o8yA10 ARG 2 HA 0.01 0.21 0.94 -0.75 4.34 4.75 1o8yA10 ARG 2 HB2 0.12 0.06 -0.01 -0.04 1.90 2.02 1o8yA10 ARG 2 HB3 0.32 -0.12 0.14 -0.04 1.80 2.10 1o8yA10 ARG 2 HG2 0.22 -0.03 -0.04 -0.04 1.67 1.78 1o8yA10 ARG 2 HG3 0.08 0.08 -0.23 -0.04 1.67 1.56 1o8yA10 ARG 2 HD2 0.03 0.01 0.15 -0.04 3.22 3.38 1o8yA10 ARG 2 HD3 0.06 -0.01 0.02 -0.04 3.22 3.25 1o8yA10 CYS 3 H -0.06 0.21 0.21 -0.55 8.50 8.31 1o8yA10 CYS 3 HA -0.36 0.32 1.13 -0.75 4.58 4.92 1o8yA10 CYS 3 HB2 -0.08 -0.02 0.03 -0.04 2.97 2.85 1o8yA10 CYS 3 HB3 -0.11 0.08 -0.04 -0.04 2.97 2.85 1o8yA10 THR 4 H -0.21 0.43 0.30 -0.55 8.28 8.25 1o8yA10 THR 4 HA -0.03 0.15 0.90 -0.75 4.39 4.65 1o8yA10 THR 4 HB 0.00 -0.01 0.13 -0.04 4.32 4.41 1o8yA10 THR 4 HG23 -0.04 0.05 -0.13 -0.04 1.22 1.06 1o8yA10 LYS 5 H -0.01 0.09 0.09 -0.55 8.42 8.03 1o8yA10 LYS 5 HA -0.02 0.15 0.37 -0.75 4.32 4.06 1o8yA10 LYS 5 HB2 -0.00 -0.00 0.13 -0.04 1.87 1.95 1o8yA10 LYS 5 HB3 -0.01 0.05 0.09 -0.04 1.79 1.88 1o8yA10 LYS 5 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.42 1o8yA10 LYS 5 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 1o8yA10 LYS 5 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.68 1o8yA10 LYS 5 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1o8yA10 LYS 5 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1o8yA10 LYS 5 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1o8yA10 SER 6 HA 0.00 -0.07 0.28 -0.75 4.49 3.95 1o8yA10 SER 6 HB2 -0.00 0.08 5.86 -0.04 3.95 9.84 1o8yA10 SER 6 HB3 0.00 -0.05 -0.11 -0.04 3.93 3.73 1o8yA10 ILE 7 H 0.00 0.05 0.39 -0.55 8.25 8.14 1o8yA10 ILE 7 HA -0.00 0.17 0.73 -0.75 4.18 4.32 1o8yA10 ILE 7 HB 0.00 0.07 0.04 -0.04 1.89 1.96 1o8yA10 ILE 7 HG12 0.01 -0.08 0.12 -0.04 1.49 1.50 1o8yA10 ILE 7 HG13 0.00 0.03 0.02 -0.04 1.21 1.22 1o8yA10 ILE 7 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.82 1o8yA10 ILE 7 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1o8yA10 PRO 8 HA -0.01 0.05 0.34 -0.51 4.44 4.30 1o8yA10 PRO 8 HB2 -0.01 0.11 -0.03 -0.04 2.28 2.30 1o8yA10 PRO 8 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1o8yA10 PRO 8 HG2 -0.00 0.01 0.06 -0.04 2.03 2.05 1o8yA10 PRO 8 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1o8yA10 PRO 8 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 1o8yA10 PRO 8 HD3 -0.00 0.19 0.19 -0.04 3.65 3.99 1o8yA10 PRO 9 HA -0.04 0.14 0.32 -0.51 4.44 4.35 1o8yA10 PRO 9 HB2 -0.06 -0.05 -0.02 -0.04 2.28 2.11 1o8yA10 PRO 9 HB3 -0.05 0.24 0.25 -0.04 2.02 2.42 1o8yA10 PRO 9 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.03 1o8yA10 PRO 9 HG3 -0.03 0.00 0.11 -0.04 2.03 2.08 1o8yA10 PRO 9 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 1o8yA10 PRO 9 HD3 -0.02 0.15 0.20 -0.04 3.65 3.94 1o8yA10 ILE 10 H -0.11 0.12 0.19 -0.55 8.25 7.91 1o8yA10 ILE 10 HA -0.10 0.18 0.92 -0.75 4.18 4.43 1o8yA10 ILE 10 HB -0.10 -0.07 0.11 -0.04 1.89 1.79 1o8yA10 ILE 10 HG12 -0.01 0.05 -0.16 -0.04 1.49 1.33 1o8yA10 ILE 10 HG13 -0.02 0.11 -0.24 -0.04 1.21 1.02 1o8yA10 ILE 10 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1o8yA10 ILE 10 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 1o8yA10 CYS 11 H -0.18 0.19 0.18 -0.55 8.50 8.14 1o8yA10 CYS 11 HA -0.52 0.31 1.16 -0.75 4.58 4.78 1o8yA10 CYS 11 HB2 -0.11 -0.02 0.06 -0.04 2.97 2.86 1o8yA10 CYS 11 HB3 -0.12 0.04 -0.07 -0.04 2.97 2.78 1o8yA10 PHE 12 H -0.30 0.70 0.38 -0.55 8.34 8.57 1o8yA10 PHE 12 HA 0.00 0.25 0.89 -0.75 4.62 5.00 1o8yA10 PHE 12 HB2 0.00 -0.14 0.16 -0.04 3.15 3.13 1o8yA10 PHE 12 HB3 0.00 0.02 0.14 -0.04 3.06 3.17 1o8yA10 PHE 12 HD2 0.00 0.02 -0.10 -0.04 7.28 7.16 1o8yA10 PHE 12 HE2 0.00 -0.00 -0.13 -0.04 7.38 7.21 1o8yA10 PHE 12 HZ 0.00 -0.00 -0.09 -0.04 7.32 7.19 1o8yA10 PRO 13 HA 0.05 0.12 0.36 -0.51 4.44 4.46 1o8yA10 PRO 13 HB2 0.04 0.05 -0.01 -0.04 2.28 2.31 1o8yA10 PRO 13 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1o8yA10 PRO 13 HG2 0.04 0.04 0.07 -0.04 2.03 2.15 1o8yA10 PRO 13 HG3 0.06 0.07 0.10 -0.04 2.03 2.22 1o8yA10 PRO 13 HD2 0.17 0.09 0.23 -0.04 3.68 4.13 1o8yA10 PRO 13 HD3 0.18 0.23 0.25 -0.04 3.65 4.27 1o8yA10 ASP 14 H 0.15 0.01 -0.70 -0.55 8.40 7.31 1o8yA10 ASP 14 HA 0.04 0.15 0.37 -0.75 4.63 4.43 1o8yA10 ASP 14 HB2 0.06 0.05 0.02 -0.04 2.71 2.79 1o8yA10 ASP 14 HB3 0.06 -0.00 -0.01 -0.04 2.70 2.70