============================================================================= 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 -1.932 16.050 1.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8yA1 GLY 1 H 0.07 0.74 -0.37 -0.55 8.43 8.32 1o8yA1 GLY 1 HA2 0.02 0.14 0.14 -0.51 4.01 3.80 1o8yA1 GLY 1 HA3 0.02 0.01 0.07 -0.51 4.01 3.60 1o8yA1 ARG 2 H 0.07 0.04 0.13 -0.55 8.46 8.15 1o8yA1 ARG 2 HA 0.01 0.21 0.93 -0.75 4.34 4.73 1o8yA1 ARG 2 HB2 0.13 -0.11 0.07 -0.04 1.90 1.96 1o8yA1 ARG 2 HB3 0.06 0.06 0.02 -0.04 1.80 1.90 1o8yA1 ARG 2 HG2 0.03 0.09 -0.08 -0.04 1.67 1.67 1o8yA1 ARG 2 HG3 0.05 0.04 -0.42 -0.04 1.67 1.29 1o8yA1 ARG 2 HD2 0.04 0.02 -0.05 -0.04 3.22 3.19 1o8yA1 ARG 2 HD3 0.07 -0.06 -0.04 -0.04 3.22 3.15 1o8yA1 CYS 3 H -0.04 0.20 0.18 -0.55 8.50 8.30 1o8yA1 CYS 3 HA -0.30 0.23 1.11 -0.75 4.58 4.87 1o8yA1 CYS 3 HB2 -0.07 0.00 0.02 -0.04 2.97 2.88 1o8yA1 CYS 3 HB3 -0.12 0.06 -0.05 -0.04 2.97 2.81 1o8yA1 THR 4 H -0.22 0.47 0.29 -0.55 8.28 8.28 1o8yA1 THR 4 HA -0.02 0.10 0.59 -0.75 4.39 4.31 1o8yA1 THR 4 HB -0.01 0.01 0.13 -0.04 4.32 4.42 1o8yA1 THR 4 HG23 -0.07 -0.01 0.03 -0.04 1.22 1.13 1o8yA1 LYS 5 H -0.01 0.14 0.09 -0.55 8.42 8.09 1o8yA1 LYS 5 HA -0.02 0.21 0.53 -0.75 4.32 4.28 1o8yA1 LYS 5 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.94 1o8yA1 LYS 5 HB3 -0.01 0.03 0.08 -0.04 1.79 1.85 1o8yA1 LYS 5 HG2 -0.01 0.06 -0.09 -0.04 1.46 1.38 1o8yA1 LYS 5 HG3 -0.00 -0.03 -0.03 -0.04 1.46 1.36 1o8yA1 LYS 5 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1o8yA1 LYS 5 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1o8yA1 LYS 5 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1o8yA1 LYS 5 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1o8yA1 SER 6 HA 0.00 -0.09 0.16 -0.75 4.49 3.81 1o8yA1 SER 6 HB2 -0.00 0.10 -0.17 -0.04 3.95 3.84 1o8yA1 SER 6 HB3 0.00 -0.11 0.05 -0.04 3.93 3.83 1o8yA1 ILE 7 H 0.00 -0.02 0.04 -0.55 8.25 7.72 1o8yA1 ILE 7 HA -0.00 0.01 0.38 -0.75 4.18 3.81 1o8yA1 ILE 7 HB -0.00 0.08 0.04 -0.04 1.89 1.97 1o8yA1 ILE 7 HG12 0.01 -0.07 0.05 -0.04 1.49 1.43 1o8yA1 ILE 7 HG13 0.00 0.03 -0.10 -0.04 1.21 1.09 1o8yA1 ILE 7 HG23 0.00 -0.02 0.04 -0.04 0.93 0.92 1o8yA1 ILE 7 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1o8yA1 PRO 8 HA -0.02 0.09 0.40 -0.51 4.44 4.40 1o8yA1 PRO 8 HB2 -0.02 0.10 -0.00 -0.04 2.28 2.32 1o8yA1 PRO 8 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.10 1o8yA1 PRO 8 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 1o8yA1 PRO 8 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 1o8yA1 PRO 8 HD2 -0.00 0.04 0.20 -0.04 3.68 3.87 1o8yA1 PRO 8 HD3 -0.00 0.14 0.21 -0.04 3.65 3.96 1o8yA1 PRO 9 HA -0.05 0.03 0.34 -0.51 4.44 4.25 1o8yA1 PRO 9 HB2 -0.07 -0.02 -0.06 -0.04 2.28 2.09 1o8yA1 PRO 9 HB3 -0.05 0.10 0.09 -0.04 2.02 2.12 1o8yA1 PRO 9 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 1o8yA1 PRO 9 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 1o8yA1 PRO 9 HD2 -0.03 0.07 0.22 -0.04 3.68 3.90 1o8yA1 PRO 9 HD3 -0.02 0.19 0.21 -0.04 3.65 3.99 1o8yA1 ILE 10 H -0.13 0.07 0.19 -0.55 8.25 7.84 1o8yA1 ILE 10 HA -0.13 0.19 0.92 -0.75 4.18 4.41 1o8yA1 ILE 10 HB -0.18 -0.08 0.12 -0.04 1.89 1.71 1o8yA1 ILE 10 HG12 -0.03 0.06 -0.16 -0.04 1.49 1.33 1o8yA1 ILE 10 HG13 -0.04 0.08 -0.24 -0.04 1.21 0.97 1o8yA1 ILE 10 HG23 -0.08 0.03 -0.06 -0.04 0.93 0.78 1o8yA1 ILE 10 HD13 0.04 -0.02 -0.04 -0.04 0.88 0.82 1o8yA1 CYS 11 H -0.20 0.19 0.17 -0.55 8.50 8.10 1o8yA1 CYS 11 HA -0.43 0.19 1.02 -0.75 4.58 4.61 1o8yA1 CYS 11 HB2 -0.11 -0.01 0.05 -0.04 2.97 2.86 1o8yA1 CYS 11 HB3 -0.10 0.05 -0.06 -0.04 2.97 2.82 1o8yA1 PHE 12 H -0.16 0.59 0.34 -0.55 8.34 8.57 1o8yA1 PHE 12 HA 0.00 0.26 0.93 -0.75 4.62 5.05 1o8yA1 PHE 12 HB2 0.00 -0.03 0.16 -0.04 3.15 3.23 1o8yA1 PHE 12 HB3 0.00 -0.01 0.12 -0.04 3.06 3.13 1o8yA1 PHE 12 HD2 0.00 0.04 -0.05 -0.04 7.28 7.23 1o8yA1 PHE 12 HE2 0.00 -0.00 -0.09 -0.04 7.38 7.24 1o8yA1 PHE 12 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 1o8yA1 PRO 13 HA 0.06 0.12 0.36 -0.51 4.44 4.47 1o8yA1 PRO 13 HB2 0.04 0.05 -0.01 -0.04 2.28 2.31 1o8yA1 PRO 13 HB3 0.04 0.05 0.12 -0.04 2.02 2.20 1o8yA1 PRO 13 HG2 0.04 0.05 0.07 -0.04 2.03 2.14 1o8yA1 PRO 13 HG3 0.06 0.07 0.09 -0.04 2.03 2.21 1o8yA1 PRO 13 HD2 0.17 0.10 0.22 -0.04 3.68 4.13 1o8yA1 PRO 13 HD3 0.20 0.23 0.24 -0.04 3.65 4.27 1o8yA1 ASP 14 H 0.14 0.01 -0.70 -0.55 8.40 7.31 1o8yA1 ASP 14 HA 0.04 0.12 0.28 -0.75 4.63 4.32 1o8yA1 ASP 14 HB2 0.05 0.04 0.02 -0.04 2.71 2.79 1o8yA1 ASP 14 HB3 0.05 -0.01 0.00 -0.04 2.70 2.71