============================================================================= 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 -3.928 6.697 -12.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8zA2 GLY 1 H 0.06 0.73 -0.41 -0.55 8.43 8.27 1o8zA2 GLY 1 HA2 0.02 0.12 0.14 -0.51 4.01 3.78 1o8zA2 GLY 1 HA3 0.01 0.02 0.06 -0.51 4.01 3.59 1o8zA2 ARG 2 H 0.05 0.05 0.12 -0.55 8.46 8.13 1o8zA2 ARG 2 HA -0.01 0.21 0.94 -0.75 4.34 4.73 1o8zA2 ARG 2 HB2 0.16 -0.11 0.08 -0.04 1.90 1.99 1o8zA2 ARG 2 HB3 0.06 0.07 0.02 -0.04 1.80 1.91 1o8zA2 ARG 2 HG2 0.03 0.11 -0.15 -0.04 1.67 1.62 1o8zA2 ARG 2 HG3 0.06 0.00 -0.35 -0.04 1.67 1.34 1o8zA2 ARG 2 HD2 0.10 -0.07 -0.04 -0.04 3.22 3.18 1o8zA2 ARG 2 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 1o8zA2 CYS 3 H -0.07 0.20 0.17 -0.55 8.50 8.26 1o8zA2 CYS 3 HA -0.36 0.27 1.10 -0.75 4.58 4.84 1o8zA2 CYS 3 HB2 -0.09 -0.03 -0.02 -0.04 2.97 2.80 1o8zA2 CYS 3 HB3 -0.13 0.09 -0.07 -0.04 2.97 2.82 1o8zA2 THR 4 H -0.22 0.51 0.23 -0.55 8.28 8.25 1o8zA2 THR 4 HA -0.05 0.11 0.64 -0.75 4.39 4.34 1o8zA2 THR 4 HB -0.02 -0.01 -0.02 -0.04 4.32 4.22 1o8zA2 THR 4 HG23 -0.06 -0.02 -0.06 -0.04 1.22 1.04 1o8zA2 LYS 5 H -0.02 0.21 0.08 -0.55 8.42 8.14 1o8zA2 LYS 5 HA -0.02 0.24 0.62 -0.75 4.32 4.40 1o8zA2 LYS 5 HB2 -0.03 0.11 -0.31 -0.04 1.87 1.60 1o8zA2 LYS 5 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.72 1o8zA2 LYS 5 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.46 1o8zA2 LYS 5 HG3 -0.02 0.05 0.08 -0.04 1.46 1.54 1o8zA2 LYS 5 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 1o8zA2 LYS 5 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1o8zA2 LYS 5 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 1o8zA2 LYS 5 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1o8zA2 SER 6 HA -0.03 -0.08 0.68 -0.75 4.49 4.31 1o8zA2 SER 6 HB2 -0.00 0.04 -0.12 -0.04 3.95 3.83 1o8zA2 SER 6 HB3 -0.01 -0.03 -0.68 -0.04 3.93 3.17 1o8zA2 ILE 7 H -0.01 0.37 -0.24 -0.55 8.25 7.82 1o8zA2 ILE 7 HA -0.01 -0.03 0.34 -0.75 4.18 3.72 1o8zA2 ILE 7 HB -0.01 0.17 -0.21 -0.04 1.89 1.80 1o8zA2 ILE 7 HG12 -0.00 -0.05 -0.02 -0.04 1.49 1.38 1o8zA2 ILE 7 HG13 -0.01 0.03 -0.16 -0.04 1.21 1.03 1o8zA2 ILE 7 HG23 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1o8zA2 ILE 7 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 1o8zA2 PRO 8 HA -0.01 0.08 0.29 -0.51 4.44 4.29 1o8zA2 PRO 8 HB2 -0.02 0.12 -0.08 -0.04 2.28 2.26 1o8zA2 PRO 8 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.05 1o8zA2 PRO 8 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1o8zA2 PRO 8 HG3 -0.01 0.00 0.09 -0.04 2.03 2.07 1o8zA2 PRO 8 HD2 -0.00 0.08 0.26 -0.04 3.68 3.97 1o8zA2 PRO 8 HD3 -0.00 0.08 0.25 -0.04 3.65 3.94 1o8zA2 PRO 9 HA -0.04 0.03 0.24 -0.51 4.44 4.15 1o8zA2 PRO 9 HB2 -0.07 -0.03 -0.09 -0.04 2.28 2.06 1o8zA2 PRO 9 HB3 -0.05 0.19 0.09 -0.04 2.02 2.21 1o8zA2 PRO 9 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.98 1o8zA2 PRO 9 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 1o8zA2 PRO 9 HD2 -0.02 0.07 0.14 -0.04 3.68 3.82 1o8zA2 PRO 9 HD3 -0.02 0.13 0.11 -0.04 3.65 3.83 1o8zA2 ILE 10 H -0.09 0.16 0.19 -0.55 8.25 7.96 1o8zA2 ILE 10 HA -0.09 0.13 0.74 -0.75 4.18 4.21 1o8zA2 ILE 10 HB -0.12 -0.08 0.16 -0.04 1.89 1.81 1o8zA2 ILE 10 HG12 -0.00 0.01 -0.04 -0.04 1.49 1.41 1o8zA2 ILE 10 HG13 -0.02 0.24 0.06 -0.04 1.21 1.44 1o8zA2 ILE 10 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 1o8zA2 ILE 10 HD13 0.05 -0.03 0.02 -0.04 0.88 0.89 1o8zA2 CYS 11 H -0.16 0.19 0.19 -0.55 8.50 8.17 1o8zA2 CYS 11 HA -0.48 0.25 1.09 -0.75 4.58 4.68 1o8zA2 CYS 11 HB2 -0.09 -0.02 0.03 -0.04 2.97 2.85 1o8zA2 CYS 11 HB3 -0.10 0.03 -0.06 -0.04 2.97 2.79 1o8zA2 PHE 12 H -0.21 0.63 0.35 -0.55 8.34 8.55 1o8zA2 PHE 12 HA 0.00 0.25 0.93 -0.75 4.62 5.05 1o8zA2 PHE 12 HB2 0.00 -0.08 0.14 -0.04 3.15 3.17 1o8zA2 PHE 12 HB3 0.00 -0.00 0.12 -0.04 3.06 3.14 1o8zA2 PHE 12 HD2 0.00 0.06 -0.10 -0.04 7.28 7.20 1o8zA2 PHE 12 HE2 0.00 0.00 -0.12 -0.04 7.38 7.22 1o8zA2 PHE 12 HZ 0.00 -0.00 -0.09 -0.04 7.32 7.19 1o8zA2 PRO 13 HA 0.06 0.12 0.36 -0.51 4.44 4.47 1o8zA2 PRO 13 HB2 0.04 0.05 -0.02 -0.04 2.28 2.31 1o8zA2 PRO 13 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 1o8zA2 PRO 13 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 1o8zA2 PRO 13 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 1o8zA2 PRO 13 HD2 0.15 0.10 0.22 -0.04 3.68 4.11 1o8zA2 PRO 13 HD3 0.18 0.23 0.24 -0.04 3.65 4.25 1o8zA2 ASP 14 H 0.14 0.02 -0.70 -0.55 8.40 7.31 1o8zA2 ASP 14 HA 0.04 0.13 0.32 -0.75 4.63 4.36 1o8zA2 ASP 14 HB2 0.06 0.04 0.01 -0.04 2.71 2.78 1o8zA2 ASP 14 HB3 0.06 -0.01 -0.01 -0.04 2.70 2.70