============================================================================= 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 -1.650 17.250 1.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8yA3 GLY 1 H 0.07 0.71 -0.44 -0.55 8.43 8.23 1o8yA3 GLY 1 HA2 0.03 0.13 0.14 -0.51 4.01 3.80 1o8yA3 GLY 1 HA3 0.03 0.01 0.07 -0.51 4.01 3.61 1o8yA3 ARG 2 H 0.10 0.02 0.12 -0.55 8.46 8.14 1o8yA3 ARG 2 HA 0.05 0.21 0.95 -0.75 4.34 4.80 1o8yA3 ARG 2 HB2 0.07 -0.11 0.09 -0.04 1.90 1.91 1o8yA3 ARG 2 HB3 0.05 0.07 0.03 -0.04 1.80 1.90 1o8yA3 ARG 2 HG2 0.02 0.09 -0.10 -0.04 1.67 1.64 1o8yA3 ARG 2 HG3 0.03 0.04 -0.29 -0.04 1.67 1.41 1o8yA3 ARG 2 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 1o8yA3 ARG 2 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1o8yA3 CYS 3 H 0.05 0.20 0.20 -0.55 8.50 8.41 1o8yA3 CYS 3 HA 0.10 0.23 1.13 -0.75 4.58 5.29 1o8yA3 CYS 3 HB2 0.03 -0.03 0.03 -0.04 2.97 2.96 1o8yA3 CYS 3 HB3 0.03 0.09 -0.04 -0.04 2.97 3.01 1o8yA3 THR 4 H 0.07 0.66 0.36 -0.55 8.28 8.82 1o8yA3 THR 4 HA 0.05 0.19 0.91 -0.75 4.39 4.78 1o8yA3 THR 4 HB 0.06 -0.00 0.12 -0.04 4.32 4.45 1o8yA3 THR 4 HG23 0.17 0.05 -0.17 -0.04 1.22 1.23 1o8yA3 LYS 5 H 0.03 0.26 0.09 -0.55 8.42 8.25 1o8yA3 LYS 5 HA 0.02 0.15 0.34 -0.75 4.32 4.07 1o8yA3 LYS 5 HB2 0.01 0.04 0.08 -0.04 1.87 1.95 1o8yA3 LYS 5 HB3 0.02 0.19 -0.37 -0.04 1.79 1.58 1o8yA3 LYS 5 HG2 0.02 -0.06 -0.11 -0.04 1.46 1.27 1o8yA3 LYS 5 HG3 0.01 0.01 0.01 -0.04 1.46 1.46 1o8yA3 LYS 5 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 1o8yA3 LYS 5 HD3 0.01 0.02 -0.14 -0.04 1.68 1.53 1o8yA3 LYS 5 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1o8yA3 LYS 5 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1o8yA3 SER 6 HA 0.00 -0.08 0.16 -0.75 4.49 3.82 1o8yA3 SER 6 HB2 0.00 0.08 0.02 -0.04 3.95 4.01 1o8yA3 SER 6 HB3 0.01 -0.10 0.06 -0.04 3.93 3.86 1o8yA3 ILE 7 H 0.00 -0.02 0.04 -0.55 8.25 7.72 1o8yA3 ILE 7 HA -0.00 0.01 0.36 -0.75 4.18 3.80 1o8yA3 ILE 7 HB -0.00 0.09 0.04 -0.04 1.89 1.98 1o8yA3 ILE 7 HG12 0.01 -0.06 0.03 -0.04 1.49 1.42 1o8yA3 ILE 7 HG13 0.01 -0.01 -0.12 -0.04 1.21 1.05 1o8yA3 ILE 7 HG23 0.00 -0.02 0.05 -0.04 0.93 0.92 1o8yA3 ILE 7 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 1o8yA3 PRO 8 HA -0.00 0.09 0.43 -0.51 4.44 4.44 1o8yA3 PRO 8 HB2 -0.02 0.10 -0.01 -0.04 2.28 2.31 1o8yA3 PRO 8 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.10 1o8yA3 PRO 8 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.05 1o8yA3 PRO 8 HG3 -0.01 0.01 0.10 -0.04 2.03 2.10 1o8yA3 PRO 8 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1o8yA3 PRO 8 HD3 -0.00 0.14 0.21 -0.04 3.65 3.95 1o8yA3 PRO 9 HA 0.01 0.00 0.33 -0.51 4.44 4.27 1o8yA3 PRO 9 HB2 -0.00 -0.06 -0.01 -0.04 2.28 2.17 1o8yA3 PRO 9 HB3 0.01 0.22 0.30 -0.04 2.02 2.51 1o8yA3 PRO 9 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.06 1o8yA3 PRO 9 HG3 0.00 0.02 0.13 -0.04 2.03 2.14 1o8yA3 PRO 9 HD2 -0.01 0.05 0.23 -0.04 3.68 3.92 1o8yA3 PRO 9 HD3 -0.00 0.19 0.24 -0.04 3.65 4.04 1o8yA3 ILE 10 H 0.02 0.10 0.17 -0.55 8.25 7.99 1o8yA3 ILE 10 HA -0.09 0.19 0.90 -0.75 4.18 4.42 1o8yA3 ILE 10 HB 0.06 -0.08 0.10 -0.04 1.89 1.93 1o8yA3 ILE 10 HG12 -0.04 0.06 -0.13 -0.04 1.49 1.34 1o8yA3 ILE 10 HG13 0.00 0.06 -0.18 -0.04 1.21 1.05 1o8yA3 ILE 10 HG23 -0.29 -0.01 -0.05 -0.04 0.93 0.54 1o8yA3 ILE 10 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 1o8yA3 CYS 11 H -0.20 0.20 0.19 -0.55 8.50 8.15 1o8yA3 CYS 11 HA 0.03 0.24 1.12 -0.75 4.58 5.21 1o8yA3 CYS 11 HB2 -0.08 -0.02 0.05 -0.04 2.97 2.88 1o8yA3 CYS 11 HB3 -0.02 0.04 -0.04 -0.04 2.97 2.91 1o8yA3 PHE 12 H 0.18 0.59 0.34 -0.55 8.34 8.89 1o8yA3 PHE 12 HA 0.00 0.26 0.94 -0.75 4.62 5.07 1o8yA3 PHE 12 HB2 0.00 0.04 0.13 -0.04 3.15 3.28 1o8yA3 PHE 12 HB3 0.00 -0.07 0.10 -0.04 3.06 3.05 1o8yA3 PHE 12 HD2 0.00 0.03 -0.08 -0.04 7.28 7.18 1o8yA3 PHE 12 HE2 0.00 -0.00 -0.09 -0.04 7.38 7.25 1o8yA3 PHE 12 HZ 0.00 -0.00 -0.06 -0.04 7.32 7.21 1o8yA3 PRO 13 HA 0.04 0.12 0.37 -0.51 4.44 4.46 1o8yA3 PRO 13 HB2 0.06 0.05 -0.01 -0.04 2.28 2.33 1o8yA3 PRO 13 HB3 0.04 0.05 0.12 -0.04 2.02 2.20 1o8yA3 PRO 13 HG2 0.11 0.05 0.07 -0.04 2.03 2.21 1o8yA3 PRO 13 HG3 0.06 0.07 0.09 -0.04 2.03 2.22 1o8yA3 PRO 13 HD2 0.36 0.10 0.23 -0.04 3.68 4.33 1o8yA3 PRO 13 HD3 0.08 0.22 0.23 -0.04 3.65 4.15 1o8yA3 ASP 14 H 0.15 0.02 -0.70 -0.55 8.40 7.32 1o8yA3 ASP 14 HA 0.04 0.11 0.27 -0.75 4.63 4.29 1o8yA3 ASP 14 HB2 0.01 0.05 0.02 -0.04 2.71 2.75 1o8yA3 ASP 14 HB3 0.03 -0.00 0.00 -0.04 2.70 2.69