============================================================================= 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 -1.595 17.454 1.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8yA18 GLY 1 H 0.07 0.74 -0.46 -0.55 8.43 8.24 1o8yA18 GLY 1 HA2 0.03 0.12 0.14 -0.51 4.01 3.78 1o8yA18 GLY 1 HA3 0.04 0.02 0.07 -0.51 4.01 3.63 1o8yA18 ARG 2 H 0.10 -0.02 0.11 -0.55 8.46 8.10 1o8yA18 ARG 2 HA 0.04 0.22 0.93 -0.75 4.34 4.77 1o8yA18 ARG 2 HB2 0.07 -0.11 0.10 -0.04 1.90 1.91 1o8yA18 ARG 2 HB3 0.03 0.06 0.05 -0.04 1.80 1.90 1o8yA18 ARG 2 HG2 0.02 0.08 -0.10 -0.04 1.67 1.63 1o8yA18 ARG 2 HG3 0.03 0.02 -0.21 -0.04 1.67 1.46 1o8yA18 ARG 2 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 1o8yA18 ARG 2 HD3 -0.04 -0.07 -0.01 -0.04 3.22 3.06 1o8yA18 CYS 3 H 0.05 0.21 0.22 -0.55 8.50 8.44 1o8yA18 CYS 3 HA 0.11 0.35 1.14 -0.75 4.58 5.43 1o8yA18 CYS 3 HB2 0.03 -0.03 0.01 -0.04 2.97 2.95 1o8yA18 CYS 3 HB3 0.03 0.06 -0.04 -0.04 2.97 2.98 1o8yA18 THR 4 H 0.07 0.47 0.33 -0.55 8.28 8.60 1o8yA18 THR 4 HA 0.04 0.17 0.88 -0.75 4.39 4.74 1o8yA18 THR 4 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 1o8yA18 THR 4 HG23 0.13 0.05 -0.10 -0.04 1.22 1.26 1o8yA18 LYS 5 H 0.03 0.13 0.09 -0.55 8.42 8.10 1o8yA18 LYS 5 HA 0.01 0.16 0.35 -0.75 4.32 4.10 1o8yA18 LYS 5 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1o8yA18 LYS 5 HB3 0.01 0.06 0.08 -0.04 1.79 1.89 1o8yA18 LYS 5 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 1o8yA18 LYS 5 HG3 0.01 -0.04 0.02 -0.04 1.46 1.42 1o8yA18 LYS 5 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1o8yA18 LYS 5 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1o8yA18 LYS 5 HE2 0.01 0.01 0.00 -0.04 2.99 2.96 1o8yA18 LYS 5 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1o8yA18 SER 6 HA 0.00 -0.11 0.28 -0.75 4.49 3.91 1o8yA18 SER 6 HB2 0.00 0.12 1.77 -0.04 3.95 5.80 1o8yA18 SER 6 HB3 0.00 -0.05 -0.09 -0.04 3.93 3.75 1o8yA18 ILE 7 H 0.00 -0.01 0.11 -0.55 8.25 7.80 1o8yA18 ILE 7 HA -0.00 0.01 0.31 -0.75 4.18 3.75 1o8yA18 ILE 7 HB 0.00 0.10 -0.02 -0.04 1.89 1.93 1o8yA18 ILE 7 HG12 0.01 -0.06 0.09 -0.04 1.49 1.49 1o8yA18 ILE 7 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.08 1o8yA18 ILE 7 HG23 0.00 -0.02 0.06 -0.04 0.93 0.93 1o8yA18 ILE 7 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 1o8yA18 PRO 8 HA -0.00 0.09 0.38 -0.51 4.44 4.40 1o8yA18 PRO 8 HB2 -0.01 0.09 -0.01 -0.04 2.28 2.30 1o8yA18 PRO 8 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 1o8yA18 PRO 8 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 1o8yA18 PRO 8 HG3 -0.01 0.01 0.08 -0.04 2.03 2.08 1o8yA18 PRO 8 HD2 -0.00 0.03 0.17 -0.04 3.68 3.84 1o8yA18 PRO 8 HD3 -0.00 0.15 0.18 -0.04 3.65 3.93 1o8yA18 PRO 9 HA 0.01 0.03 0.31 -0.51 4.44 4.28 1o8yA18 PRO 9 HB2 0.01 -0.04 -0.05 -0.04 2.28 2.15 1o8yA18 PRO 9 HB3 0.01 0.15 0.19 -0.04 2.02 2.33 1o8yA18 PRO 9 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 1o8yA18 PRO 9 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1o8yA18 PRO 9 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 1o8yA18 PRO 9 HD3 -0.00 0.21 0.21 -0.04 3.65 4.03 1o8yA18 ILE 10 H 0.03 0.10 0.15 -0.55 8.25 7.97 1o8yA18 ILE 10 HA -0.06 0.20 0.90 -0.75 4.18 4.47 1o8yA18 ILE 10 HB 0.09 -0.10 0.14 -0.04 1.89 1.98 1o8yA18 ILE 10 HG12 0.02 0.01 -0.11 -0.04 1.49 1.37 1o8yA18 ILE 10 HG13 0.03 -0.03 -0.05 -0.04 1.21 1.12 1o8yA18 ILE 10 HG23 -0.10 0.00 -0.08 -0.04 0.93 0.71 1o8yA18 ILE 10 HD13 -0.03 0.09 -0.30 -0.04 0.88 0.60 1o8yA18 CYS 11 H -0.12 0.21 0.17 -0.55 8.50 8.21 1o8yA18 CYS 11 HA 0.08 0.30 1.16 -0.75 4.58 5.37 1o8yA18 CYS 11 HB2 -0.05 -0.02 0.05 -0.04 2.97 2.91 1o8yA18 CYS 11 HB3 -0.00 0.04 -0.04 -0.04 2.97 2.93 1o8yA18 PHE 12 H 0.21 0.64 0.36 -0.55 8.34 9.00 1o8yA18 PHE 12 HA 0.00 0.26 0.93 -0.75 4.62 5.05 1o8yA18 PHE 12 HB2 0.00 0.03 0.14 -0.04 3.15 3.27 1o8yA18 PHE 12 HB3 0.00 -0.10 0.10 -0.04 3.06 3.01 1o8yA18 PHE 12 HD2 0.00 0.02 -0.11 -0.04 7.28 7.15 1o8yA18 PHE 12 HE2 0.00 -0.00 -0.08 -0.04 7.38 7.26 1o8yA18 PHE 12 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 1o8yA18 PRO 13 HA 0.04 0.12 0.37 -0.51 4.44 4.47 1o8yA18 PRO 13 HB2 0.06 0.05 -0.02 -0.04 2.28 2.33 1o8yA18 PRO 13 HB3 0.04 0.05 0.12 -0.04 2.02 2.20 1o8yA18 PRO 13 HG2 0.12 0.04 0.07 -0.04 2.03 2.23 1o8yA18 PRO 13 HG3 0.06 0.07 0.09 -0.04 2.03 2.22 1o8yA18 PRO 13 HD2 0.42 0.09 0.22 -0.04 3.68 4.38 1o8yA18 PRO 13 HD3 0.04 0.23 0.23 -0.04 3.65 4.11 1o8yA18 ASP 14 H 0.15 0.03 -0.62 -0.55 8.40 7.41 1o8yA18 ASP 14 HA 0.04 0.13 0.31 -0.75 4.63 4.35 1o8yA18 ASP 14 HB2 0.01 0.05 0.02 -0.04 2.71 2.76 1o8yA18 ASP 14 HB3 0.03 0.00 0.00 -0.04 2.70 2.69