============================================================================= 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 -3.380 6.057 -12.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8zA9 GLY 1 H 0.07 0.69 -0.56 -0.55 8.43 8.08 1o8zA9 GLY 1 HA2 0.03 0.11 0.15 -0.51 4.01 3.78 1o8zA9 GLY 1 HA3 0.02 0.01 0.06 -0.51 4.01 3.59 1o8zA9 ARG 2 H 0.11 0.07 0.11 -0.55 8.46 8.20 1o8zA9 ARG 2 HA 0.05 0.20 0.95 -0.75 4.34 4.79 1o8zA9 ARG 2 HB2 0.29 -0.11 0.10 -0.04 1.90 2.14 1o8zA9 ARG 2 HB3 0.18 0.06 0.00 -0.04 1.80 2.00 1o8zA9 ARG 2 HG2 0.06 0.10 -0.11 -0.04 1.67 1.68 1o8zA9 ARG 2 HG3 0.08 0.06 -0.33 -0.04 1.67 1.44 1o8zA9 ARG 2 HD2 0.08 -0.06 -0.04 -0.04 3.22 3.16 1o8zA9 ARG 2 HD3 0.07 0.00 -0.03 -0.04 3.22 3.22 1o8zA9 CYS 3 H -0.01 0.21 0.17 -0.55 8.50 8.33 1o8zA9 CYS 3 HA -0.41 0.21 1.05 -0.75 4.58 4.68 1o8zA9 CYS 3 HB2 -0.07 -0.01 0.01 -0.04 2.97 2.86 1o8zA9 CYS 3 HB3 -0.13 0.09 -0.03 -0.04 2.97 2.86 1o8zA9 THR 4 H -0.21 0.36 0.20 -0.55 8.28 8.08 1o8zA9 THR 4 HA 0.04 0.06 0.61 -0.75 4.39 4.34 1o8zA9 THR 4 HB 0.04 0.04 0.02 -0.04 4.32 4.37 1o8zA9 THR 4 HG23 0.07 0.11 0.04 -0.04 1.22 1.40 1o8zA9 LYS 5 H 0.02 0.07 0.10 -0.55 8.42 8.05 1o8zA9 LYS 5 HA -0.01 0.24 0.69 -0.75 4.32 4.49 1o8zA9 LYS 5 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1o8zA9 LYS 5 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 1o8zA9 LYS 5 HG2 -0.00 0.06 -0.13 -0.04 1.46 1.34 1o8zA9 LYS 5 HG3 0.01 0.01 -0.17 -0.04 1.46 1.26 1o8zA9 LYS 5 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1o8zA9 LYS 5 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1o8zA9 LYS 5 HE2 0.00 0.04 -0.04 -0.04 2.99 2.96 1o8zA9 LYS 5 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1o8zA9 SER 6 HA 0.00 -0.10 0.37 -0.75 4.49 4.01 1o8zA9 SER 6 HB2 0.02 0.00 12.38 -0.04 3.95 16.31 1o8zA9 SER 6 HB3 -0.00 0.07 2.53 -0.04 3.93 6.49 1o8zA9 ILE 7 H 0.00 0.18 -0.08 -0.55 8.25 7.81 1o8zA9 ILE 7 HA -0.01 -0.00 0.54 -0.75 4.18 3.95 1o8zA9 ILE 7 HB 0.00 -0.01 0.03 -0.04 1.89 1.87 1o8zA9 ILE 7 HG12 0.00 0.01 -1.16 -0.04 1.49 0.30 1o8zA9 ILE 7 HG13 0.00 -0.08 -0.20 -0.04 1.21 0.89 1o8zA9 ILE 7 HG23 -0.00 -0.03 -0.07 -0.04 0.93 0.79 1o8zA9 ILE 7 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1o8zA9 PRO 8 HA -0.01 0.08 0.27 -0.51 4.44 4.26 1o8zA9 PRO 8 HB2 -0.02 0.15 -0.05 -0.04 2.28 2.31 1o8zA9 PRO 8 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.04 1o8zA9 PRO 8 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1o8zA9 PRO 8 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 1o8zA9 PRO 8 HD2 -0.00 0.07 0.24 -0.04 3.68 3.94 1o8zA9 PRO 8 HD3 -0.00 0.07 0.25 -0.04 3.65 3.93 1o8zA9 PRO 9 HA -0.03 0.08 0.39 -0.51 4.44 4.37 1o8zA9 PRO 9 HB2 -0.07 -0.04 -0.07 -0.04 2.28 2.06 1o8zA9 PRO 9 HB3 -0.04 0.17 0.09 -0.04 2.02 2.20 1o8zA9 PRO 9 HG2 -0.04 -0.03 0.05 -0.04 2.03 1.98 1o8zA9 PRO 9 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1o8zA9 PRO 9 HD2 -0.02 0.05 0.15 -0.04 3.68 3.81 1o8zA9 PRO 9 HD3 -0.02 0.13 0.15 -0.04 3.65 3.88 1o8zA9 ILE 10 H -0.09 0.13 0.21 -0.55 8.25 7.95 1o8zA9 ILE 10 HA -0.12 0.17 0.92 -0.75 4.18 4.39 1o8zA9 ILE 10 HB -0.04 -0.05 0.13 -0.04 1.89 1.90 1o8zA9 ILE 10 HG12 -0.01 0.05 -0.13 -0.04 1.49 1.36 1o8zA9 ILE 10 HG13 -0.01 0.00 -0.18 -0.04 1.21 0.97 1o8zA9 ILE 10 HG23 0.04 0.01 -0.00 -0.04 0.93 0.94 1o8zA9 ILE 10 HD13 0.06 0.00 0.00 -0.04 0.88 0.91 1o8zA9 CYS 11 H -0.23 0.15 0.16 -0.55 8.50 8.03 1o8zA9 CYS 11 HA -0.64 0.15 0.96 -0.75 4.58 4.31 1o8zA9 CYS 11 HB2 -0.15 -0.01 0.06 -0.04 2.97 2.82 1o8zA9 CYS 11 HB3 -0.15 0.03 -0.04 -0.04 2.97 2.77 1o8zA9 PHE 12 H -0.25 0.52 0.32 -0.55 8.34 8.37 1o8zA9 PHE 12 HA 0.00 0.25 0.95 -0.75 4.62 5.07 1o8zA9 PHE 12 HB2 0.00 -0.11 0.16 -0.04 3.15 3.16 1o8zA9 PHE 12 HB3 0.00 -0.01 0.11 -0.04 3.06 3.12 1o8zA9 PHE 12 HD2 0.00 0.00 -0.09 -0.04 7.28 7.15 1o8zA9 PHE 12 HE2 0.00 -0.02 -0.16 -0.04 7.38 7.16 1o8zA9 PHE 12 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 1o8zA9 PRO 13 HA 0.05 0.11 0.37 -0.51 4.44 4.46 1o8zA9 PRO 13 HB2 0.04 0.05 -0.02 -0.04 2.28 2.31 1o8zA9 PRO 13 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 1o8zA9 PRO 13 HG2 0.06 0.05 0.07 -0.04 2.03 2.16 1o8zA9 PRO 13 HG3 0.06 0.07 0.09 -0.04 2.03 2.21 1o8zA9 PRO 13 HD2 0.19 0.10 0.23 -0.04 3.68 4.17 1o8zA9 PRO 13 HD3 0.17 0.24 0.23 -0.04 3.65 4.24 1o8zA9 ASP 14 H 0.14 0.04 -0.62 -0.55 8.40 7.41 1o8zA9 ASP 14 HA 0.04 0.12 0.30 -0.75 4.63 4.33 1o8zA9 ASP 14 HB2 0.05 0.04 0.01 -0.04 2.71 2.77 1o8zA9 ASP 14 HB3 0.04 -0.00 -0.00 -0.04 2.70 2.70