============================================================================= 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 13.162 -3.655 -1.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jbnA15 GLY 1 HA2 0.03 -0.05 0.11 -0.51 4.01 3.59 1jbnA15 GLY 1 HA3 0.06 0.06 0.10 -0.51 4.01 3.72 1jbnA15 ARG 2 H 0.09 0.04 0.05 -0.55 8.46 8.09 1jbnA15 ARG 2 HA 0.05 0.10 0.63 -0.75 4.34 4.36 1jbnA15 ARG 2 HB2 -0.00 0.04 0.01 -0.04 1.90 1.90 1jbnA15 ARG 2 HB3 0.00 -0.00 0.07 -0.04 1.80 1.83 1jbnA15 ARG 2 HG2 0.06 -0.10 0.10 -0.04 1.67 1.70 1jbnA15 ARG 2 HG3 0.13 -0.02 0.06 -0.04 1.67 1.79 1jbnA15 ARG 2 HD2 -0.28 0.04 -0.04 -0.04 3.22 2.89 1jbnA15 ARG 2 HD3 -0.14 0.01 0.00 -0.04 3.22 3.05 1jbnA15 CYS 3 H 0.06 0.18 0.21 -0.55 8.50 8.41 1jbnA15 CYS 3 HA 0.15 0.29 0.75 -0.75 4.58 5.02 1jbnA15 CYS 3 HB2 0.04 0.00 0.06 -0.04 2.97 3.04 1jbnA15 CYS 3 HB3 0.05 -0.05 -0.15 -0.04 2.97 2.77 1jbnA15 THR 4 H 0.14 0.22 0.02 -0.55 8.28 8.11 1jbnA15 THR 4 HA 0.08 0.12 0.42 -0.75 4.39 4.25 1jbnA15 THR 4 HB 0.07 -0.08 0.18 -0.04 4.32 4.45 1jbnA15 THR 4 HG23 0.25 0.11 0.12 -0.04 1.22 1.66 1jbnA15 LYS 5 H 0.04 0.12 0.09 -0.55 8.42 8.12 1jbnA15 LYS 5 HA 0.02 0.27 0.81 -0.75 4.32 4.66 1jbnA15 LYS 5 HB2 0.02 -0.03 0.16 -0.04 1.87 1.97 1jbnA15 LYS 5 HB3 0.01 0.02 0.21 -0.04 1.79 1.99 1jbnA15 LYS 5 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1jbnA15 LYS 5 HG3 0.01 0.09 -0.03 -0.04 1.46 1.49 1jbnA15 LYS 5 HD2 0.01 0.08 -0.05 -0.04 1.69 1.69 1jbnA15 LYS 5 HD3 0.03 -0.27 -0.10 -0.04 1.68 1.29 1jbnA15 LYS 5 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1jbnA15 LYS 5 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1jbnA15 SER 6 H 0.03 0.12 -0.52 -0.55 8.46 7.55 1jbnA15 SER 6 HA 0.01 0.23 0.77 -0.75 4.49 4.75 1jbnA15 SER 6 HB2 0.01 0.00 0.00 -0.04 3.95 3.93 1jbnA15 SER 6 HB3 0.02 0.00 -0.14 -0.04 3.93 3.77 1jbnA15 ILE 7 H 0.01 0.21 -0.03 -0.55 8.25 7.89 1jbnA15 ILE 7 HA 0.00 0.08 0.70 -0.75 4.18 4.20 1jbnA15 ILE 7 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 1jbnA15 ILE 7 HG12 0.00 -0.01 -0.09 -0.04 1.49 1.35 1jbnA15 ILE 7 HG13 0.01 0.17 -0.16 -0.04 1.21 1.18 1jbnA15 ILE 7 HG23 0.00 0.00 -0.09 -0.04 0.93 0.80 1jbnA15 ILE 7 HD13 0.01 0.01 -0.35 -0.04 0.88 0.51 1jbnA15 PRO 8 HA -0.00 0.11 0.36 -0.51 4.44 4.40 1jbnA15 PRO 8 HB2 -0.02 0.05 -0.06 -0.04 2.28 2.20 1jbnA15 PRO 8 HB3 -0.01 0.05 0.07 -0.04 2.02 2.08 1jbnA15 PRO 8 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1jbnA15 PRO 8 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1jbnA15 PRO 8 HD2 -0.01 0.03 0.17 -0.04 3.68 3.84 1jbnA15 PRO 8 HD3 -0.00 0.14 0.42 -0.04 3.65 4.17 1jbnA15 PRO 9 HA 0.02 -0.14 0.21 -0.51 4.44 4.02 1jbnA15 PRO 9 HB2 0.03 -0.06 -0.13 -0.04 2.28 2.07 1jbnA15 PRO 9 HB3 0.02 0.22 0.07 -0.04 2.02 2.28 1jbnA15 PRO 9 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1jbnA15 PRO 9 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1jbnA15 PRO 9 HD2 -0.00 0.03 0.21 -0.04 3.68 3.89 1jbnA15 PRO 9 HD3 0.01 0.21 0.30 -0.04 3.65 4.12 1jbnA15 ILE 10 H 0.04 0.02 0.12 -0.55 8.25 7.88 1jbnA15 ILE 10 HA -0.10 0.16 0.55 -0.75 4.18 4.03 1jbnA15 ILE 10 HB 0.11 -0.09 0.23 -0.04 1.89 2.10 1jbnA15 ILE 10 HG12 0.02 -0.07 0.08 -0.04 1.49 1.48 1jbnA15 ILE 10 HG13 0.01 -0.00 0.03 -0.04 1.21 1.20 1jbnA15 ILE 10 HG23 -0.51 0.02 -0.10 -0.04 0.93 0.30 1jbnA15 ILE 10 HD13 -0.05 0.04 -0.09 -0.04 0.88 0.74 1jbnA15 CYS 11 H -0.08 0.28 0.20 -0.55 8.50 8.35 1jbnA15 CYS 11 HA 0.11 0.30 0.76 -0.75 4.58 5.00 1jbnA15 CYS 11 HB2 -0.02 -0.06 0.09 -0.04 2.97 2.93 1jbnA15 CYS 11 HB3 0.03 0.17 -0.21 -0.04 2.97 2.91 1jbnA15 PHE 12 H 0.41 1.06 0.36 -0.55 8.34 9.61 1jbnA15 PHE 12 HA 0.00 0.14 0.71 -0.75 4.62 4.71 1jbnA15 PHE 12 HB2 0.00 -0.08 0.13 -0.04 3.15 3.16 1jbnA15 PHE 12 HB3 0.00 -0.09 0.07 -0.04 3.06 3.01 1jbnA15 PHE 12 HD2 0.00 0.17 0.07 -0.04 7.28 7.48 1jbnA15 PHE 12 HE2 0.00 -0.02 0.00 -0.04 7.38 7.32 1jbnA15 PHE 12 HZ 0.00 -0.04 -0.02 -0.04 7.32 7.22 1jbnA15 PRO 13 HA 0.04 0.16 0.34 -0.51 4.44 4.47 1jbnA15 PRO 13 HB2 0.04 0.02 -0.04 -0.04 2.28 2.26 1jbnA15 PRO 13 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 1jbnA15 PRO 13 HG2 0.08 -0.05 0.09 -0.04 2.03 2.12 1jbnA15 PRO 13 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 1jbnA15 PRO 13 HD2 0.13 0.04 0.25 -0.04 3.68 4.06 1jbnA15 PRO 13 HD3 0.01 0.21 0.20 -0.04 3.65 4.03 1jbnA15 ASP 14 H 0.11 0.03 -0.32 -0.55 8.40 7.67 1jbnA15 ASP 14 HA 0.03 0.16 0.35 -0.75 4.63 4.42 1jbnA15 ASP 14 HB2 0.03 -0.01 0.03 -0.04 2.71 2.72 1jbnA15 ASP 14 HB3 0.01 0.02 0.05 -0.04 2.70 2.74