============================================================================= 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 13.217 -3.553 -1.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jbnA11 GLY 1 HA2 0.05 -0.08 0.08 -0.51 4.01 3.55 1jbnA11 GLY 1 HA3 0.05 -0.06 0.03 -0.51 4.01 3.52 1jbnA11 ARG 2 H 0.09 0.45 0.06 -0.55 8.46 8.51 1jbnA11 ARG 2 HA 0.04 0.03 0.54 -0.75 4.34 4.20 1jbnA11 ARG 2 HB2 -0.02 -0.06 0.02 -0.04 1.90 1.80 1jbnA11 ARG 2 HB3 -0.01 0.07 0.09 -0.04 1.80 1.91 1jbnA11 ARG 2 HG2 0.07 0.20 0.11 -0.04 1.67 2.01 1jbnA11 ARG 2 HG3 0.19 -0.14 0.03 -0.04 1.67 1.70 1jbnA11 ARG 2 HD2 -0.92 -0.07 -0.01 -0.04 3.22 2.18 1jbnA11 ARG 2 HD3 -0.33 -0.02 -0.05 -0.04 3.22 2.78 1jbnA11 CYS 3 H 0.06 0.18 0.18 -0.55 8.50 8.37 1jbnA11 CYS 3 HA 0.16 0.26 0.82 -0.75 4.58 5.05 1jbnA11 CYS 3 HB2 0.04 -0.02 0.05 -0.04 2.97 3.00 1jbnA11 CYS 3 HB3 0.05 0.00 -0.15 -0.04 2.97 2.83 1jbnA11 THR 4 H 0.16 0.40 0.06 -0.55 8.28 8.35 1jbnA11 THR 4 HA 0.07 0.09 0.45 -0.75 4.39 4.24 1jbnA11 THR 4 HB 0.08 -0.03 0.13 -0.04 4.32 4.46 1jbnA11 THR 4 HG23 0.26 0.07 0.10 -0.04 1.22 1.60 1jbnA11 LYS 5 H 0.03 0.12 0.14 -0.55 8.42 8.16 1jbnA11 LYS 5 HA 0.02 0.21 0.56 -0.75 4.32 4.36 1jbnA11 LYS 5 HB2 0.01 0.02 0.19 -0.04 1.87 2.05 1jbnA11 LYS 5 HB3 0.01 0.01 0.13 -0.04 1.79 1.90 1jbnA11 LYS 5 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 1jbnA11 LYS 5 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 1jbnA11 LYS 5 HD2 0.02 -0.11 0.06 -0.04 1.69 1.62 1jbnA11 LYS 5 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 1jbnA11 LYS 5 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1jbnA11 LYS 5 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 1jbnA11 SER 6 H 0.03 0.02 -0.86 -0.55 8.46 7.11 1jbnA11 SER 6 HA 0.01 0.21 0.75 -0.75 4.49 4.71 1jbnA11 SER 6 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 1jbnA11 SER 6 HB3 0.02 -0.03 -0.07 -0.04 3.93 3.81 1jbnA11 ILE 7 H 0.01 0.19 -0.03 -0.55 8.25 7.87 1jbnA11 ILE 7 HA 0.01 0.09 0.70 -0.75 4.18 4.23 1jbnA11 ILE 7 HB 0.00 -0.03 0.08 -0.04 1.89 1.90 1jbnA11 ILE 7 HG12 0.01 -0.02 -0.09 -0.04 1.49 1.34 1jbnA11 ILE 7 HG13 0.01 0.17 -0.18 -0.04 1.21 1.17 1jbnA11 ILE 7 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 1jbnA11 ILE 7 HD13 0.01 0.02 -0.31 -0.04 0.88 0.55 1jbnA11 PRO 8 HA 0.00 0.11 0.35 -0.51 4.44 4.40 1jbnA11 PRO 8 HB2 -0.01 0.05 -0.09 -0.04 2.28 2.19 1jbnA11 PRO 8 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 1jbnA11 PRO 8 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1jbnA11 PRO 8 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 1jbnA11 PRO 8 HD2 -0.01 0.03 0.17 -0.04 3.68 3.84 1jbnA11 PRO 8 HD3 -0.00 0.14 0.43 -0.04 3.65 4.18 1jbnA11 PRO 9 HA 0.02 -0.12 0.25 -0.51 4.44 4.08 1jbnA11 PRO 9 HB2 0.03 -0.09 -0.12 -0.04 2.28 2.06 1jbnA11 PRO 9 HB3 0.03 0.34 0.12 -0.04 2.02 2.46 1jbnA11 PRO 9 HG2 0.01 -0.03 0.09 -0.04 2.03 2.06 1jbnA11 PRO 9 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1jbnA11 PRO 9 HD2 0.00 0.01 0.20 -0.04 3.68 3.86 1jbnA11 PRO 9 HD3 0.01 0.23 0.27 -0.04 3.65 4.12 1jbnA11 ILE 10 H 0.04 0.03 0.15 -0.55 8.25 7.92 1jbnA11 ILE 10 HA -0.08 0.14 0.61 -0.75 4.18 4.09 1jbnA11 ILE 10 HB 0.05 -0.10 0.21 -0.04 1.89 2.00 1jbnA11 ILE 10 HG12 -0.03 -0.03 0.02 -0.04 1.49 1.41 1jbnA11 ILE 10 HG13 -0.09 0.04 -0.01 -0.04 1.21 1.12 1jbnA11 ILE 10 HG23 -0.54 0.01 -0.14 -0.04 0.93 0.22 1jbnA11 ILE 10 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 1jbnA11 CYS 11 H -0.07 0.22 0.20 -0.55 8.50 8.30 1jbnA11 CYS 11 HA 0.14 0.37 0.97 -0.75 4.58 5.31 1jbnA11 CYS 11 HB2 -0.01 -0.07 0.06 -0.04 2.97 2.91 1jbnA11 CYS 11 HB3 0.04 0.10 -0.22 -0.04 2.97 2.86 1jbnA11 PHE 12 H 0.43 0.99 0.33 -0.55 8.34 9.54 1jbnA11 PHE 12 HA 0.00 0.14 0.78 -0.75 4.62 4.79 1jbnA11 PHE 12 HB2 0.00 0.04 0.11 -0.04 3.15 3.27 1jbnA11 PHE 12 HB3 0.00 -0.09 0.08 -0.04 3.06 3.01 1jbnA11 PHE 12 HD2 0.00 0.13 0.04 -0.04 7.28 7.41 1jbnA11 PHE 12 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1jbnA11 PHE 12 HZ 0.00 -0.05 -0.03 -0.04 7.32 7.21 1jbnA11 PRO 13 HA 0.04 0.10 0.34 -0.51 4.44 4.42 1jbnA11 PRO 13 HB2 0.04 0.02 -0.04 -0.04 2.28 2.25 1jbnA11 PRO 13 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 1jbnA11 PRO 13 HG2 0.08 -0.02 0.08 -0.04 2.03 2.13 1jbnA11 PRO 13 HG3 0.04 0.05 0.09 -0.04 2.03 2.16 1jbnA11 PRO 13 HD2 0.12 0.06 0.25 -0.04 3.68 4.08 1jbnA11 PRO 13 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 1jbnA11 ASP 14 H 0.12 0.04 -0.42 -0.55 8.40 7.58 1jbnA11 ASP 14 HA 0.03 0.16 0.34 -0.75 4.63 4.40 1jbnA11 ASP 14 HB2 0.03 -0.01 0.01 -0.04 2.71 2.71 1jbnA11 ASP 14 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70