============================================================================= 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 -4.413 6.566 -13.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8zA12 GLY 1 H 0.07 0.66 -0.57 -0.55 8.43 8.04 1o8zA12 GLY 1 HA2 0.03 0.10 0.13 -0.51 4.01 3.76 1o8zA12 GLY 1 HA3 0.04 0.01 0.06 -0.51 4.01 3.61 1o8zA12 ARG 2 H 0.10 0.02 0.09 -0.55 8.46 8.11 1o8zA12 ARG 2 HA 0.04 0.21 0.95 -0.75 4.34 4.78 1o8zA12 ARG 2 HB2 0.02 -0.11 0.09 -0.04 1.90 1.86 1o8zA12 ARG 2 HB3 0.01 0.06 -0.00 -0.04 1.80 1.83 1o8zA12 ARG 2 HG2 0.01 0.08 -0.10 -0.04 1.67 1.61 1o8zA12 ARG 2 HG3 0.02 0.13 -0.32 -0.04 1.67 1.46 1o8zA12 ARG 2 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 1o8zA12 ARG 2 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 1o8zA12 CYS 3 H 0.06 0.23 0.16 -0.55 8.50 8.40 1o8zA12 CYS 3 HA 0.19 0.18 1.09 -0.75 4.58 5.30 1o8zA12 CYS 3 HB2 0.05 0.10 0.04 -0.04 2.97 3.12 1o8zA12 CYS 3 HB3 0.05 -0.04 0.03 -0.04 2.97 2.97 1o8zA12 THR 4 H 0.13 0.73 0.22 -0.55 8.28 8.81 1o8zA12 THR 4 HA 0.06 0.06 0.40 -0.75 4.39 4.16 1o8zA12 THR 4 HB 0.06 0.03 -0.01 -0.04 4.32 4.35 1o8zA12 THR 4 HG23 0.16 0.02 0.01 -0.04 1.22 1.36 1o8zA12 LYS 5 H 0.04 0.03 -0.12 -0.55 8.42 7.82 1o8zA12 LYS 5 HA 0.02 0.18 0.48 -0.75 4.32 4.24 1o8zA12 LYS 5 HB2 0.02 0.01 0.07 -0.04 1.87 1.92 1o8zA12 LYS 5 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1o8zA12 LYS 5 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 1o8zA12 LYS 5 HG3 0.01 0.04 0.04 -0.04 1.46 1.50 1o8zA12 LYS 5 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1o8zA12 LYS 5 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 1o8zA12 LYS 5 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1o8zA12 LYS 5 HE3 0.01 -0.02 0.01 -0.04 2.99 2.96 1o8zA12 SER 6 HA 0.02 -0.28 0.45 -0.75 4.49 3.94 1o8zA12 SER 6 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 1o8zA12 SER 6 HB3 0.03 -0.02 0.07 -0.04 3.93 3.97 1o8zA12 ILE 7 H 0.00 0.26 -0.09 -0.55 8.25 7.88 1o8zA12 ILE 7 HA 0.00 -0.01 0.56 -0.75 4.18 3.98 1o8zA12 ILE 7 HB 0.00 0.02 -0.23 -0.04 1.89 1.65 1o8zA12 ILE 7 HG12 0.00 -0.05 -0.03 -0.04 1.49 1.38 1o8zA12 ILE 7 HG13 0.00 0.02 -0.11 -0.04 1.21 1.07 1o8zA12 ILE 7 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 1o8zA12 ILE 7 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1o8zA12 PRO 8 HA -0.00 0.06 0.27 -0.51 4.44 4.26 1o8zA12 PRO 8 HB2 -0.01 0.15 -0.05 -0.04 2.28 2.32 1o8zA12 PRO 8 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1o8zA12 PRO 8 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1o8zA12 PRO 8 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 1o8zA12 PRO 8 HD2 -0.01 0.08 0.25 -0.04 3.68 3.96 1o8zA12 PRO 8 HD3 -0.01 0.07 0.25 -0.04 3.65 3.92 1o8zA12 PRO 9 HA 0.01 0.08 0.40 -0.51 4.44 4.42 1o8zA12 PRO 9 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 1o8zA12 PRO 9 HB3 0.02 0.00 -0.28 -0.04 2.02 1.72 1o8zA12 PRO 9 HG2 0.00 0.00 0.02 -0.04 2.03 2.02 1o8zA12 PRO 9 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 1o8zA12 PRO 9 HD2 -0.00 0.07 0.14 -0.04 3.68 3.84 1o8zA12 PRO 9 HD3 0.00 0.14 0.13 -0.04 3.65 3.88 1o8zA12 ILE 10 H 0.03 0.06 0.23 -0.55 8.25 8.02 1o8zA12 ILE 10 HA -0.07 0.21 0.90 -0.75 4.18 4.46 1o8zA12 ILE 10 HB 0.08 -0.09 0.12 -0.04 1.89 1.95 1o8zA12 ILE 10 HG12 0.01 0.17 -0.05 -0.04 1.49 1.58 1o8zA12 ILE 10 HG13 0.00 -0.03 -0.00 -0.04 1.21 1.13 1o8zA12 ILE 10 HG23 -0.28 -0.00 -0.07 -0.04 0.93 0.54 1o8zA12 ILE 10 HD13 -0.05 0.06 -0.17 -0.04 0.88 0.69 1o8zA12 CYS 11 H -0.16 0.22 0.17 -0.55 8.50 8.18 1o8zA12 CYS 11 HA 0.10 0.13 1.01 -0.75 4.58 5.07 1o8zA12 CYS 11 HB2 -0.06 0.00 0.02 -0.04 2.97 2.90 1o8zA12 CYS 11 HB3 -0.00 0.05 -0.07 -0.04 2.97 2.91 1o8zA12 PHE 12 H 0.23 0.48 0.26 -0.55 8.34 8.75 1o8zA12 PHE 12 HA 0.00 0.25 0.94 -0.75 4.62 5.06 1o8zA12 PHE 12 HB2 0.00 0.10 0.16 -0.04 3.15 3.38 1o8zA12 PHE 12 HB3 0.00 -0.08 0.10 -0.04 3.06 3.04 1o8zA12 PHE 12 HD2 0.00 0.04 -0.08 -0.04 7.28 7.19 1o8zA12 PHE 12 HE2 0.00 -0.01 -0.11 -0.04 7.38 7.22 1o8zA12 PHE 12 HZ 0.00 0.00 -0.07 -0.04 7.32 7.21 1o8zA12 PRO 13 HA 0.04 0.11 0.37 -0.51 4.44 4.45 1o8zA12 PRO 13 HB2 0.05 0.05 -0.01 -0.04 2.28 2.33 1o8zA12 PRO 13 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1o8zA12 PRO 13 HG2 0.09 0.05 0.07 -0.04 2.03 2.19 1o8zA12 PRO 13 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1o8zA12 PRO 13 HD2 0.29 0.11 0.22 -0.04 3.68 4.26 1o8zA12 PRO 13 HD3 0.02 0.22 0.23 -0.04 3.65 4.08 1o8zA12 ASP 14 H 0.15 0.03 -0.69 -0.55 8.40 7.34 1o8zA12 ASP 14 HA 0.04 0.13 0.31 -0.75 4.63 4.35 1o8zA12 ASP 14 HB2 0.01 0.04 0.02 -0.04 2.71 2.75 1o8zA12 ASP 14 HB3 0.04 -0.00 -0.00 -0.04 2.70 2.69