============================================================================= 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 13.022 -3.479 -1.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jbnA18 GLY 1 HA2 0.05 0.05 -0.02 -0.51 4.01 3.58 1jbnA18 GLY 1 HA3 0.03 -0.15 0.13 -0.51 4.01 3.52 1jbnA18 ARG 2 H 0.09 0.68 0.07 -0.55 8.46 8.75 1jbnA18 ARG 2 HA 0.05 -0.01 0.57 -0.75 4.34 4.20 1jbnA18 ARG 2 HB2 0.02 -0.04 0.01 -0.04 1.90 1.85 1jbnA18 ARG 2 HB3 0.02 -0.00 0.09 -0.04 1.80 1.87 1jbnA18 ARG 2 HG2 0.02 0.04 0.06 -0.04 1.67 1.74 1jbnA18 ARG 2 HG3 0.18 -0.09 0.25 -0.04 1.67 1.97 1jbnA18 ARG 2 HD2 -0.14 -0.00 -0.06 -0.04 3.22 2.98 1jbnA18 ARG 2 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.01 1jbnA18 CYS 3 H 0.06 0.16 0.25 -0.55 8.50 8.43 1jbnA18 CYS 3 HA 0.15 0.26 0.55 -0.75 4.58 4.79 1jbnA18 CYS 3 HB2 0.04 0.02 0.06 -0.04 2.97 3.05 1jbnA18 CYS 3 HB3 0.04 -0.09 -0.19 -0.04 2.97 2.69 1jbnA18 THR 4 H 0.14 0.16 0.01 -0.55 8.28 8.04 1jbnA18 THR 4 HA 0.07 0.14 0.40 -0.75 4.39 4.25 1jbnA18 THR 4 HB 0.08 -0.11 0.20 -0.04 4.32 4.45 1jbnA18 THR 4 HG23 0.27 0.12 0.13 -0.04 1.22 1.71 1jbnA18 LYS 5 H 0.04 0.12 0.07 -0.55 8.42 8.10 1jbnA18 LYS 5 HA 0.02 0.28 0.87 -0.75 4.32 4.73 1jbnA18 LYS 5 HB2 0.02 -0.03 0.17 -0.04 1.87 1.99 1jbnA18 LYS 5 HB3 0.01 0.02 0.18 -0.04 1.79 1.96 1jbnA18 LYS 5 HG2 0.01 -0.01 0.01 -0.04 1.46 1.44 1jbnA18 LYS 5 HG3 0.01 0.12 -0.11 -0.04 1.46 1.44 1jbnA18 LYS 5 HD2 0.03 -0.23 -0.09 -0.04 1.69 1.34 1jbnA18 LYS 5 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 1jbnA18 LYS 5 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1jbnA18 LYS 5 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 1jbnA18 SER 6 H 0.03 0.14 -0.35 -0.55 8.46 7.73 1jbnA18 SER 6 HA 0.01 0.22 0.72 -0.75 4.49 4.68 1jbnA18 SER 6 HB2 0.01 -0.01 0.01 -0.04 3.95 3.93 1jbnA18 SER 6 HB3 0.02 0.02 -0.16 -0.04 3.93 3.77 1jbnA18 ILE 7 H 0.01 0.22 -0.02 -0.55 8.25 7.91 1jbnA18 ILE 7 HA 0.00 0.08 0.72 -0.75 4.18 4.22 1jbnA18 ILE 7 HB 0.00 -0.01 0.07 -0.04 1.89 1.91 1jbnA18 ILE 7 HG12 0.00 -0.01 -0.09 -0.04 1.49 1.36 1jbnA18 ILE 7 HG13 0.01 0.16 -0.14 -0.04 1.21 1.19 1jbnA18 ILE 7 HG23 0.00 0.00 -0.09 -0.04 0.93 0.80 1jbnA18 ILE 7 HD13 0.01 0.01 -0.34 -0.04 0.88 0.52 1jbnA18 PRO 8 HA -0.00 0.11 0.36 -0.51 4.44 4.40 1jbnA18 PRO 8 HB2 -0.01 0.05 -0.06 -0.04 2.28 2.21 1jbnA18 PRO 8 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1jbnA18 PRO 8 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1jbnA18 PRO 8 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1jbnA18 PRO 8 HD2 -0.01 0.04 0.17 -0.04 3.68 3.84 1jbnA18 PRO 8 HD3 -0.00 0.15 0.42 -0.04 3.65 4.18 1jbnA18 PRO 9 HA 0.02 -0.14 0.22 -0.51 4.44 4.03 1jbnA18 PRO 9 HB2 0.03 -0.05 -0.14 -0.04 2.28 2.08 1jbnA18 PRO 9 HB3 0.02 0.18 0.04 -0.04 2.02 2.22 1jbnA18 PRO 9 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1jbnA18 PRO 9 HG3 0.01 0.06 0.08 -0.04 2.03 2.15 1jbnA18 PRO 9 HD2 0.00 0.04 0.22 -0.04 3.68 3.89 1jbnA18 PRO 9 HD3 0.01 0.21 0.31 -0.04 3.65 4.14 1jbnA18 ILE 10 H 0.05 0.03 0.13 -0.55 8.25 7.90 1jbnA18 ILE 10 HA -0.10 0.15 0.55 -0.75 4.18 4.02 1jbnA18 ILE 10 HB 0.18 -0.07 0.23 -0.04 1.89 2.19 1jbnA18 ILE 10 HG12 0.04 -0.08 0.09 -0.04 1.49 1.49 1jbnA18 ILE 10 HG13 0.04 0.00 0.03 -0.04 1.21 1.24 1jbnA18 ILE 10 HG23 -0.53 0.02 -0.11 -0.04 0.93 0.27 1jbnA18 ILE 10 HD13 -0.04 0.04 -0.09 -0.04 0.88 0.74 1jbnA18 CYS 11 H -0.09 0.26 0.17 -0.55 8.50 8.29 1jbnA18 CYS 11 HA 0.10 0.22 0.43 -0.75 4.58 4.58 1jbnA18 CYS 11 HB2 -0.03 -0.05 0.06 -0.04 2.97 2.91 1jbnA18 CYS 11 HB3 0.02 0.09 -0.24 -0.04 2.97 2.80 1jbnA18 PHE 12 H 0.37 0.98 0.20 -0.55 8.34 9.34 1jbnA18 PHE 12 HA 0.00 0.13 0.76 -0.75 4.62 4.75 1jbnA18 PHE 12 HB2 0.00 0.07 0.14 -0.04 3.15 3.32 1jbnA18 PHE 12 HB3 0.00 -0.12 0.08 -0.04 3.06 2.98 1jbnA18 PHE 12 HD2 0.00 0.21 0.10 -0.04 7.28 7.55 1jbnA18 PHE 12 HE2 0.00 -0.04 0.01 -0.04 7.38 7.32 1jbnA18 PHE 12 HZ 0.00 -0.06 -0.02 -0.04 7.32 7.21 1jbnA18 PRO 13 HA 0.04 0.10 0.35 -0.51 4.44 4.42 1jbnA18 PRO 13 HB2 0.04 0.00 -0.03 -0.04 2.28 2.25 1jbnA18 PRO 13 HB3 0.03 0.02 0.11 -0.04 2.02 2.13 1jbnA18 PRO 13 HG2 0.08 -0.02 0.06 -0.04 2.03 2.11 1jbnA18 PRO 13 HG3 0.04 0.03 0.08 -0.04 2.03 2.13 1jbnA18 PRO 13 HD2 0.15 0.05 0.24 -0.04 3.68 4.08 1jbnA18 PRO 13 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 1jbnA18 ASP 14 H 0.13 -0.03 -0.47 -0.55 8.40 7.47 1jbnA18 ASP 14 HA 0.03 0.13 0.32 -0.75 4.63 4.35 1jbnA18 ASP 14 HB2 0.04 -0.03 0.01 -0.04 2.71 2.70 1jbnA18 ASP 14 HB3 0.02 0.01 0.03 -0.04 2.70 2.72