============================================================================= 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 12.904 -3.287 -1.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jbnA13 GLY 1 HA2 0.03 -0.08 0.09 -0.51 4.01 3.54 1jbnA13 GLY 1 HA3 0.05 0.06 0.17 -0.51 4.01 3.78 1jbnA13 ARG 2 H 0.10 0.10 0.05 -0.55 8.46 8.16 1jbnA13 ARG 2 HA 0.06 0.05 0.48 -0.75 4.34 4.18 1jbnA13 ARG 2 HB2 0.07 0.02 0.01 -0.04 1.90 1.96 1jbnA13 ARG 2 HB3 0.05 -0.01 0.09 -0.04 1.80 1.89 1jbnA13 ARG 2 HG2 0.17 -0.07 0.09 -0.04 1.67 1.81 1jbnA13 ARG 2 HG3 0.45 -0.05 0.11 -0.04 1.67 2.14 1jbnA13 ARG 2 HD2 -0.49 -0.03 -0.00 -0.04 3.22 2.67 1jbnA13 ARG 2 HD3 -0.09 0.04 -0.05 -0.04 3.22 3.08 1jbnA13 CYS 3 H 0.07 0.16 0.19 -0.55 8.50 8.37 1jbnA13 CYS 3 HA 0.08 0.27 0.66 -0.75 4.58 4.84 1jbnA13 CYS 3 HB2 0.03 -0.03 0.07 -0.04 2.97 3.00 1jbnA13 CYS 3 HB3 0.02 -0.01 -0.15 -0.04 2.97 2.79 1jbnA13 THR 4 H 0.11 0.30 0.03 -0.55 8.28 8.17 1jbnA13 THR 4 HA 0.10 0.09 0.41 -0.75 4.39 4.23 1jbnA13 THR 4 HB 0.09 -0.01 0.12 -0.04 4.32 4.48 1jbnA13 THR 4 HG23 0.29 0.11 0.13 -0.04 1.22 1.72 1jbnA13 LYS 5 H 0.04 0.11 0.13 -0.55 8.42 8.15 1jbnA13 LYS 5 HA 0.02 0.22 0.59 -0.75 4.32 4.40 1jbnA13 LYS 5 HB2 0.02 0.01 0.23 -0.04 1.87 2.09 1jbnA13 LYS 5 HB3 0.02 0.04 0.12 -0.04 1.79 1.92 1jbnA13 LYS 5 HG2 0.01 0.01 0.06 -0.04 1.46 1.51 1jbnA13 LYS 5 HG3 0.03 -0.04 0.12 -0.04 1.46 1.52 1jbnA13 LYS 5 HD2 0.02 0.07 -0.37 -0.04 1.69 1.37 1jbnA13 LYS 5 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 1jbnA13 LYS 5 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1jbnA13 LYS 5 HE3 0.04 -0.09 0.01 -0.04 2.99 2.90 1jbnA13 SER 6 H 0.03 0.07 -0.87 -0.55 8.46 7.14 1jbnA13 SER 6 HA 0.01 0.22 0.79 -0.75 4.49 4.76 1jbnA13 SER 6 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 1jbnA13 SER 6 HB3 0.02 -0.03 -0.11 -0.04 3.93 3.77 1jbnA13 ILE 7 H 0.00 0.20 -0.03 -0.55 8.25 7.87 1jbnA13 ILE 7 HA -0.00 0.08 0.68 -0.75 4.18 4.18 1jbnA13 ILE 7 HB 0.00 -0.02 0.07 -0.04 1.89 1.89 1jbnA13 ILE 7 HG12 0.00 -0.02 -0.09 -0.04 1.49 1.34 1jbnA13 ILE 7 HG13 0.00 0.21 -0.19 -0.04 1.21 1.19 1jbnA13 ILE 7 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 1jbnA13 ILE 7 HD13 0.01 0.02 -0.31 -0.04 0.88 0.55 1jbnA13 PRO 8 HA -0.01 0.12 0.36 -0.51 4.44 4.39 1jbnA13 PRO 8 HB2 -0.03 0.05 -0.08 -0.04 2.28 2.18 1jbnA13 PRO 8 HB3 -0.02 0.04 0.06 -0.04 2.02 2.07 1jbnA13 PRO 8 HG2 -0.02 0.02 0.06 -0.04 2.03 2.06 1jbnA13 PRO 8 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1jbnA13 PRO 8 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 1jbnA13 PRO 8 HD3 -0.01 0.15 0.43 -0.04 3.65 4.18 1jbnA13 PRO 9 HA 0.00 -0.13 0.23 -0.51 4.44 4.04 1jbnA13 PRO 9 HB2 0.00 -0.08 -0.10 -0.04 2.28 2.06 1jbnA13 PRO 9 HB3 0.01 0.32 0.12 -0.04 2.02 2.43 1jbnA13 PRO 9 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 1jbnA13 PRO 9 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1jbnA13 PRO 9 HD2 -0.01 0.02 0.21 -0.04 3.68 3.86 1jbnA13 PRO 9 HD3 -0.00 0.25 0.28 -0.04 3.65 4.13 1jbnA13 ILE 10 H -0.00 0.03 0.16 -0.55 8.25 7.89 1jbnA13 ILE 10 HA -0.19 0.15 0.56 -0.75 4.18 3.95 1jbnA13 ILE 10 HB -0.04 -0.09 0.23 -0.04 1.89 1.94 1jbnA13 ILE 10 HG12 -0.01 -0.06 0.09 -0.04 1.49 1.48 1jbnA13 ILE 10 HG13 -0.01 -0.01 0.03 -0.04 1.21 1.18 1jbnA13 ILE 10 HG23 -0.81 0.01 -0.10 -0.04 0.93 -0.01 1jbnA13 ILE 10 HD13 -0.08 0.05 -0.09 -0.04 0.88 0.72 1jbnA13 CYS 11 H -0.17 0.25 0.17 -0.55 8.50 8.21 1jbnA13 CYS 11 HA 0.00 0.38 0.71 -0.75 4.58 4.92 1jbnA13 CYS 11 HB2 -0.06 -0.08 0.11 -0.04 2.97 2.90 1jbnA13 CYS 11 HB3 -0.01 0.20 -0.19 -0.04 2.97 2.93 1jbnA13 PHE 12 H 0.28 0.84 0.32 -0.55 8.34 9.23 1jbnA13 PHE 12 HA 0.00 0.13 0.62 -0.75 4.62 4.62 1jbnA13 PHE 12 HB2 0.00 -0.09 0.11 -0.04 3.15 3.12 1jbnA13 PHE 12 HB3 0.00 -0.07 0.09 -0.04 3.06 3.03 1jbnA13 PHE 12 HD2 0.00 0.11 0.05 -0.04 7.28 7.40 1jbnA13 PHE 12 HE2 0.00 -0.04 0.02 -0.04 7.38 7.31 1jbnA13 PHE 12 HZ 0.00 -0.04 -0.00 -0.04 7.32 7.24 1jbnA13 PRO 13 HA 0.04 0.18 0.36 -0.51 4.44 4.52 1jbnA13 PRO 13 HB2 0.04 0.02 -0.02 -0.04 2.28 2.28 1jbnA13 PRO 13 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1jbnA13 PRO 13 HG2 0.08 -0.03 0.06 -0.04 2.03 2.11 1jbnA13 PRO 13 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 1jbnA13 PRO 13 HD2 0.19 0.03 0.23 -0.04 3.68 4.10 1jbnA13 PRO 13 HD3 0.04 0.22 0.21 -0.04 3.65 4.08 1jbnA13 ASP 14 H 0.12 0.03 -0.41 -0.55 8.40 7.59 1jbnA13 ASP 14 HA 0.03 0.15 0.32 -0.75 4.63 4.37 1jbnA13 ASP 14 HB2 0.02 -0.00 0.01 -0.04 2.71 2.70 1jbnA13 ASP 14 HB3 0.01 -0.00 0.02 -0.04 2.70 2.70