============================================================================= 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 -1.918 16.123 1.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8yA15 GLY 1 H 0.06 0.68 -0.53 -0.55 8.43 8.10 1o8yA15 GLY 1 HA2 0.02 0.11 0.14 -0.51 4.01 3.77 1o8yA15 GLY 1 HA3 0.02 0.01 0.06 -0.51 4.01 3.59 1o8yA15 ARG 2 H 0.07 0.03 0.11 -0.55 8.46 8.13 1o8yA15 ARG 2 HA 0.01 0.21 0.95 -0.75 4.34 4.76 1o8yA15 ARG 2 HB2 0.15 -0.11 0.10 -0.04 1.90 2.00 1o8yA15 ARG 2 HB3 0.07 0.07 0.04 -0.04 1.80 1.94 1o8yA15 ARG 2 HG2 0.04 0.08 -0.10 -0.04 1.67 1.65 1o8yA15 ARG 2 HG3 0.05 0.07 -0.30 -0.04 1.67 1.46 1o8yA15 ARG 2 HD2 0.08 -0.06 -0.02 -0.04 3.22 3.17 1o8yA15 ARG 2 HD3 0.05 0.00 -0.01 -0.04 3.22 3.22 1o8yA15 CYS 3 H -0.03 0.19 0.19 -0.55 8.50 8.30 1o8yA15 CYS 3 HA -0.24 0.16 1.03 -0.75 4.58 4.78 1o8yA15 CYS 3 HB2 -0.06 -0.02 0.03 -0.04 2.97 2.89 1o8yA15 CYS 3 HB3 -0.09 0.10 -0.02 -0.04 2.97 2.92 1o8yA15 THR 4 H -0.19 0.34 0.20 -0.55 8.28 8.09 1o8yA15 THR 4 HA -0.03 0.14 0.83 -0.75 4.39 4.58 1o8yA15 THR 4 HB -0.01 0.00 0.15 -0.04 4.32 4.42 1o8yA15 THR 4 HG23 -0.12 0.05 -0.03 -0.04 1.22 1.08 1o8yA15 LYS 5 H -0.01 0.12 0.08 -0.55 8.42 8.06 1o8yA15 LYS 5 HA -0.02 0.25 0.72 -0.75 4.32 4.51 1o8yA15 LYS 5 HB2 -0.01 0.03 -0.07 -0.04 1.87 1.78 1o8yA15 LYS 5 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 1o8yA15 LYS 5 HG2 -0.01 0.02 0.06 -0.04 1.46 1.50 1o8yA15 LYS 5 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 1o8yA15 LYS 5 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.64 1o8yA15 LYS 5 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1o8yA15 LYS 5 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1o8yA15 LYS 5 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1o8yA15 SER 6 HA 0.00 -0.08 0.20 -0.75 4.49 3.85 1o8yA15 SER 6 HB2 -0.00 0.03 0.61 -0.04 3.95 4.55 1o8yA15 SER 6 HB3 0.00 -0.05 0.11 -0.04 3.93 3.94 1o8yA15 ILE 7 H 0.00 -0.01 0.10 -0.55 8.25 7.79 1o8yA15 ILE 7 HA -0.00 0.04 0.40 -0.75 4.18 3.86 1o8yA15 ILE 7 HB -0.00 0.08 0.04 -0.04 1.89 1.97 1o8yA15 ILE 7 HG12 0.01 -0.06 0.07 -0.04 1.49 1.46 1o8yA15 ILE 7 HG13 -0.00 -0.03 0.01 -0.04 1.21 1.14 1o8yA15 ILE 7 HG23 0.00 -0.02 0.04 -0.04 0.93 0.92 1o8yA15 ILE 7 HD13 0.01 0.05 -0.09 -0.04 0.88 0.81 1o8yA15 PRO 8 HA -0.02 0.08 0.34 -0.51 4.44 4.34 1o8yA15 PRO 8 HB2 -0.02 0.09 -0.04 -0.04 2.28 2.28 1o8yA15 PRO 8 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1o8yA15 PRO 8 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 1o8yA15 PRO 8 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1o8yA15 PRO 8 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 1o8yA15 PRO 8 HD3 -0.00 0.16 0.20 -0.04 3.65 3.96 1o8yA15 PRO 9 HA -0.04 0.06 0.30 -0.51 4.44 4.25 1o8yA15 PRO 9 HB2 -0.06 -0.03 -0.05 -0.04 2.28 2.10 1o8yA15 PRO 9 HB3 -0.05 0.13 0.07 -0.04 2.02 2.13 1o8yA15 PRO 9 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 1o8yA15 PRO 9 HG3 -0.03 0.01 0.09 -0.04 2.03 2.06 1o8yA15 PRO 9 HD2 -0.02 0.06 0.19 -0.04 3.68 3.86 1o8yA15 PRO 9 HD3 -0.02 0.20 0.17 -0.04 3.65 3.95 1o8yA15 ILE 10 H -0.12 0.12 0.17 -0.55 8.25 7.86 1o8yA15 ILE 10 HA -0.12 0.18 0.92 -0.75 4.18 4.40 1o8yA15 ILE 10 HB -0.15 -0.06 0.09 -0.04 1.89 1.73 1o8yA15 ILE 10 HG12 -0.03 0.04 -0.15 -0.04 1.49 1.31 1o8yA15 ILE 10 HG13 -0.04 0.11 -0.28 -0.04 1.21 0.96 1o8yA15 ILE 10 HG23 -0.09 0.02 -0.06 -0.04 0.93 0.76 1o8yA15 ILE 10 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1o8yA15 CYS 11 H -0.20 0.18 0.17 -0.55 8.50 8.10 1o8yA15 CYS 11 HA -0.46 0.18 1.07 -0.75 4.58 4.61 1o8yA15 CYS 11 HB2 -0.11 -0.02 0.05 -0.04 2.97 2.85 1o8yA15 CYS 11 HB3 -0.11 0.06 -0.04 -0.04 2.97 2.84 1o8yA15 PHE 12 H -0.18 0.67 0.36 -0.55 8.34 8.64 1o8yA15 PHE 12 HA 0.00 0.25 0.91 -0.75 4.62 5.03 1o8yA15 PHE 12 HB2 0.00 -0.05 0.14 -0.04 3.15 3.21 1o8yA15 PHE 12 HB3 0.00 -0.01 0.12 -0.04 3.06 3.13 1o8yA15 PHE 12 HD2 0.00 0.03 -0.06 -0.04 7.28 7.21 1o8yA15 PHE 12 HE2 0.00 -0.00 -0.10 -0.04 7.38 7.24 1o8yA15 PHE 12 HZ 0.00 -0.00 -0.07 -0.04 7.32 7.20 1o8yA15 PRO 13 HA 0.06 0.12 0.37 -0.51 4.44 4.47 1o8yA15 PRO 13 HB2 0.04 0.05 -0.01 -0.04 2.28 2.32 1o8yA15 PRO 13 HB3 0.04 0.05 0.12 -0.04 2.02 2.20 1o8yA15 PRO 13 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 1o8yA15 PRO 13 HG3 0.06 0.07 0.09 -0.04 2.03 2.21 1o8yA15 PRO 13 HD2 0.18 0.10 0.22 -0.04 3.68 4.14 1o8yA15 PRO 13 HD3 0.20 0.23 0.24 -0.04 3.65 4.27 1o8yA15 ASP 14 H 0.14 0.02 -0.70 -0.55 8.40 7.32 1o8yA15 ASP 14 HA 0.04 0.11 0.28 -0.75 4.63 4.31 1o8yA15 ASP 14 HB2 0.05 0.04 0.02 -0.04 2.71 2.79 1o8yA15 ASP 14 HB3 0.05 -0.00 0.00 -0.04 2.70 2.71