============================================================================= 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 12.908 -3.292 -1.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jbnA10 GLY 1 HA2 0.05 0.07 -0.02 -0.51 4.01 3.60 1jbnA10 GLY 1 HA3 0.03 -0.10 0.13 -0.51 4.01 3.57 1jbnA10 ARG 2 H 0.11 0.19 0.07 -0.55 8.46 8.27 1jbnA10 ARG 2 HA 0.06 0.08 0.60 -0.75 4.34 4.33 1jbnA10 ARG 2 HB2 0.06 0.02 0.01 -0.04 1.90 1.94 1jbnA10 ARG 2 HB3 0.04 0.03 0.08 -0.04 1.80 1.90 1jbnA10 ARG 2 HG2 0.11 -0.07 0.10 -0.04 1.67 1.77 1jbnA10 ARG 2 HG3 0.36 -0.07 0.15 -0.04 1.67 2.07 1jbnA10 ARG 2 HD2 -0.14 0.02 -0.04 -0.04 3.22 3.02 1jbnA10 ARG 2 HD3 -0.10 0.02 0.01 -0.04 3.22 3.11 1jbnA10 CYS 3 H 0.07 0.18 0.19 -0.55 8.50 8.39 1jbnA10 CYS 3 HA 0.09 0.28 0.57 -0.75 4.58 4.77 1jbnA10 CYS 3 HB2 0.03 -0.01 0.04 -0.04 2.97 2.99 1jbnA10 CYS 3 HB3 0.02 0.01 -0.18 -0.04 2.97 2.78 1jbnA10 THR 4 H 0.10 0.21 0.02 -0.55 8.28 8.05 1jbnA10 THR 4 HA 0.10 0.11 0.46 -0.75 4.39 4.31 1jbnA10 THR 4 HB 0.08 -0.06 0.19 -0.04 4.32 4.49 1jbnA10 THR 4 HG23 0.29 0.11 0.13 -0.04 1.22 1.72 1jbnA10 LYS 5 H 0.04 0.11 0.17 -0.55 8.42 8.19 1jbnA10 LYS 5 HA 0.02 0.19 0.52 -0.75 4.32 4.30 1jbnA10 LYS 5 HB2 0.02 0.03 0.14 -0.04 1.87 2.01 1jbnA10 LYS 5 HB3 0.02 0.01 0.12 -0.04 1.79 1.91 1jbnA10 LYS 5 HG2 0.03 -0.09 -0.02 -0.04 1.46 1.34 1jbnA10 LYS 5 HG3 0.02 0.01 -0.08 -0.04 1.46 1.37 1jbnA10 LYS 5 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1jbnA10 LYS 5 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1jbnA10 LYS 5 HE2 0.03 0.04 0.10 -0.04 2.99 3.11 1jbnA10 LYS 5 HE3 0.04 -0.07 0.11 -0.04 2.99 3.02 1jbnA10 SER 6 H 0.03 -0.15 -0.42 -0.55 8.46 7.38 1jbnA10 SER 6 HA 0.01 0.13 0.42 -0.75 4.49 4.29 1jbnA10 SER 6 HB2 0.01 0.00 0.02 -0.04 3.95 3.94 1jbnA10 SER 6 HB3 0.02 -0.04 0.02 -0.04 3.93 3.89 1jbnA10 ILE 7 H 0.00 0.17 -0.02 -0.55 8.25 7.85 1jbnA10 ILE 7 HA -0.00 0.09 0.68 -0.75 4.18 4.19 1jbnA10 ILE 7 HB 0.00 -0.03 0.08 -0.04 1.89 1.90 1jbnA10 ILE 7 HG12 0.00 -0.03 -0.07 -0.04 1.49 1.35 1jbnA10 ILE 7 HG13 0.00 0.18 -0.19 -0.04 1.21 1.16 1jbnA10 ILE 7 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.80 1jbnA10 ILE 7 HD13 0.01 0.06 -0.20 -0.04 0.88 0.71 1jbnA10 PRO 8 HA -0.01 0.12 0.35 -0.51 4.44 4.38 1jbnA10 PRO 8 HB2 -0.03 0.05 -0.09 -0.04 2.28 2.17 1jbnA10 PRO 8 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 1jbnA10 PRO 8 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1jbnA10 PRO 8 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1jbnA10 PRO 8 HD2 -0.01 0.03 0.17 -0.04 3.68 3.82 1jbnA10 PRO 8 HD3 -0.01 0.14 0.42 -0.04 3.65 4.16 1jbnA10 PRO 9 HA 0.00 -0.09 0.17 -0.51 4.44 4.02 1jbnA10 PRO 9 HB2 0.01 -0.14 -0.14 -0.04 2.28 1.98 1jbnA10 PRO 9 HB3 0.01 0.41 0.07 -0.04 2.02 2.47 1jbnA10 PRO 9 HG2 -0.01 -0.04 0.07 -0.04 2.03 2.01 1jbnA10 PRO 9 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1jbnA10 PRO 9 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 1jbnA10 PRO 9 HD3 -0.00 0.24 0.25 -0.04 3.65 4.09 1jbnA10 ILE 10 H -0.00 0.03 0.15 -0.55 8.25 7.88 1jbnA10 ILE 10 HA -0.18 0.15 0.55 -0.75 4.18 3.94 1jbnA10 ILE 10 HB -0.08 -0.08 0.24 -0.04 1.89 1.92 1jbnA10 ILE 10 HG12 -0.01 -0.07 0.10 -0.04 1.49 1.46 1jbnA10 ILE 10 HG13 -0.03 -0.01 0.04 -0.04 1.21 1.17 1jbnA10 ILE 10 HG23 -0.81 0.01 -0.10 -0.04 0.93 -0.01 1jbnA10 ILE 10 HD13 -0.08 0.04 -0.09 -0.04 0.88 0.70 1jbnA10 CYS 11 H -0.15 0.26 0.16 -0.55 8.50 8.23 1jbnA10 CYS 11 HA 0.03 0.32 0.54 -0.75 4.58 4.72 1jbnA10 CYS 11 HB2 -0.05 -0.05 0.11 -0.04 2.97 2.93 1jbnA10 CYS 11 HB3 -0.00 0.07 -0.20 -0.04 2.97 2.79 1jbnA10 PHE 12 H 0.31 0.95 0.33 -0.55 8.34 9.38 1jbnA10 PHE 12 HA 0.00 0.12 0.60 -0.75 4.62 4.58 1jbnA10 PHE 12 HB2 0.00 -0.07 0.13 -0.04 3.15 3.18 1jbnA10 PHE 12 HB3 0.00 -0.07 0.09 -0.04 3.06 3.04 1jbnA10 PHE 12 HD2 0.00 0.17 0.09 -0.04 7.28 7.49 1jbnA10 PHE 12 HE2 0.00 -0.04 0.02 -0.04 7.38 7.32 1jbnA10 PHE 12 HZ 0.00 -0.05 0.01 -0.04 7.32 7.24 1jbnA10 PRO 13 HA 0.04 0.12 0.35 -0.51 4.44 4.44 1jbnA10 PRO 13 HB2 0.04 0.03 -0.02 -0.04 2.28 2.29 1jbnA10 PRO 13 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1jbnA10 PRO 13 HG2 0.08 -0.01 0.06 -0.04 2.03 2.12 1jbnA10 PRO 13 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1jbnA10 PRO 13 HD2 0.19 0.04 0.24 -0.04 3.68 4.10 1jbnA10 PRO 13 HD3 0.04 0.20 0.21 -0.04 3.65 4.06 1jbnA10 ASP 14 H 0.12 -0.02 -0.48 -0.55 8.40 7.47 1jbnA10 ASP 14 HA 0.03 0.12 0.32 -0.75 4.63 4.35 1jbnA10 ASP 14 HB2 0.02 -0.03 0.01 -0.04 2.71 2.68 1jbnA10 ASP 14 HB3 0.01 -0.01 0.03 -0.04 2.70 2.68