============================================================================= 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 13.027 -3.383 -1.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jbnA16 GLY 1 HA2 0.05 0.08 -0.02 -0.51 4.01 3.61 1jbnA16 GLY 1 HA3 0.03 -0.10 0.14 -0.51 4.01 3.57 1jbnA16 ARG 2 H 0.10 0.21 0.05 -0.55 8.46 8.26 1jbnA16 ARG 2 HA 0.06 0.04 0.53 -0.75 4.34 4.22 1jbnA16 ARG 2 HB2 0.06 0.01 0.00 -0.04 1.90 1.94 1jbnA16 ARG 2 HB3 0.04 0.07 0.09 -0.04 1.80 1.96 1jbnA16 ARG 2 HG2 0.11 -0.09 0.05 -0.04 1.67 1.70 1jbnA16 ARG 2 HG3 0.33 -0.13 0.16 -0.04 1.67 1.99 1jbnA16 ARG 2 HD2 -0.13 -0.00 -0.05 -0.04 3.22 3.00 1jbnA16 ARG 2 HD3 -0.06 0.10 -0.00 -0.04 3.22 3.22 1jbnA16 CYS 3 H 0.07 0.17 0.23 -0.55 8.50 8.42 1jbnA16 CYS 3 HA 0.09 0.27 0.63 -0.75 4.58 4.81 1jbnA16 CYS 3 HB2 0.03 0.01 0.07 -0.04 2.97 3.05 1jbnA16 CYS 3 HB3 0.02 -0.07 -0.16 -0.04 2.97 2.73 1jbnA16 THR 4 H 0.10 0.18 0.02 -0.55 8.28 8.04 1jbnA16 THR 4 HA 0.10 0.14 0.43 -0.75 4.39 4.31 1jbnA16 THR 4 HB 0.09 -0.10 0.21 -0.04 4.32 4.48 1jbnA16 THR 4 HG23 0.29 0.12 0.13 -0.04 1.22 1.72 1jbnA16 LYS 5 H 0.05 0.12 0.09 -0.55 8.42 8.13 1jbnA16 LYS 5 HA 0.02 0.27 0.82 -0.75 4.32 4.68 1jbnA16 LYS 5 HB2 0.02 -0.03 0.15 -0.04 1.87 1.97 1jbnA16 LYS 5 HB3 0.02 0.02 0.19 -0.04 1.79 1.98 1jbnA16 LYS 5 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 1jbnA16 LYS 5 HG3 0.02 0.10 -0.07 -0.04 1.46 1.47 1jbnA16 LYS 5 HD2 0.04 -0.17 -0.15 -0.04 1.69 1.37 1jbnA16 LYS 5 HD3 0.03 -0.02 0.05 -0.04 1.68 1.70 1jbnA16 LYS 5 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 1jbnA16 LYS 5 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1jbnA16 SER 6 H 0.02 0.05 -0.42 -0.55 8.46 7.57 1jbnA16 SER 6 HA 0.01 0.24 0.82 -0.75 4.49 4.81 1jbnA16 SER 6 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 1jbnA16 SER 6 HB3 0.02 -0.00 -0.10 -0.04 3.93 3.80 1jbnA16 ILE 7 H 0.00 0.21 -0.03 -0.55 8.25 7.88 1jbnA16 ILE 7 HA -0.00 0.07 0.69 -0.75 4.18 4.18 1jbnA16 ILE 7 HB -0.00 -0.01 0.07 -0.04 1.89 1.91 1jbnA16 ILE 7 HG12 0.00 -0.01 -0.10 -0.04 1.49 1.34 1jbnA16 ILE 7 HG13 0.00 0.16 -0.19 -0.04 1.21 1.15 1jbnA16 ILE 7 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.79 1jbnA16 ILE 7 HD13 0.00 0.01 -0.34 -0.04 0.88 0.52 1jbnA16 PRO 8 HA -0.01 0.11 0.35 -0.51 4.44 4.38 1jbnA16 PRO 8 HB2 -0.03 0.05 -0.07 -0.04 2.28 2.19 1jbnA16 PRO 8 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 1jbnA16 PRO 8 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 1jbnA16 PRO 8 HG3 -0.01 0.02 0.06 -0.04 2.03 2.05 1jbnA16 PRO 8 HD2 -0.02 0.03 0.17 -0.04 3.68 3.83 1jbnA16 PRO 8 HD3 -0.01 0.15 0.42 -0.04 3.65 4.17 1jbnA16 PRO 9 HA 0.00 -0.14 0.21 -0.51 4.44 4.00 1jbnA16 PRO 9 HB2 0.00 -0.05 -0.13 -0.04 2.28 2.06 1jbnA16 PRO 9 HB3 0.01 0.20 0.04 -0.04 2.02 2.23 1jbnA16 PRO 9 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1jbnA16 PRO 9 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1jbnA16 PRO 9 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 1jbnA16 PRO 9 HD3 -0.00 0.22 0.27 -0.04 3.65 4.09 1jbnA16 ILE 10 H -0.00 0.01 0.12 -0.55 8.25 7.83 1jbnA16 ILE 10 HA -0.18 0.16 0.54 -0.75 4.18 3.95 1jbnA16 ILE 10 HB -0.02 -0.08 0.23 -0.04 1.89 1.97 1jbnA16 ILE 10 HG12 -0.01 -0.09 0.09 -0.04 1.49 1.44 1jbnA16 ILE 10 HG13 -0.01 0.00 0.03 -0.04 1.21 1.19 1jbnA16 ILE 10 HG23 -0.70 0.02 -0.10 -0.04 0.93 0.11 1jbnA16 ILE 10 HD13 -0.07 0.04 -0.10 -0.04 0.88 0.71 1jbnA16 CYS 11 H -0.15 0.27 0.17 -0.55 8.50 8.25 1jbnA16 CYS 11 HA 0.02 0.34 0.60 -0.75 4.58 4.78 1jbnA16 CYS 11 HB2 -0.06 -0.05 0.08 -0.04 2.97 2.90 1jbnA16 CYS 11 HB3 -0.00 0.08 -0.24 -0.04 2.97 2.77 1jbnA16 PHE 12 H 0.30 1.03 0.29 -0.55 8.34 9.41 1jbnA16 PHE 12 HA 0.00 0.14 0.70 -0.75 4.62 4.71 1jbnA16 PHE 12 HB2 0.00 -0.04 0.09 -0.04 3.15 3.16 1jbnA16 PHE 12 HB3 0.00 -0.08 0.07 -0.04 3.06 3.01 1jbnA16 PHE 12 HD2 0.00 0.16 0.06 -0.04 7.28 7.46 1jbnA16 PHE 12 HE2 0.00 -0.04 0.00 -0.04 7.38 7.30 1jbnA16 PHE 12 HZ 0.00 -0.05 -0.01 -0.04 7.32 7.22 1jbnA16 PRO 13 HA 0.05 0.12 0.36 -0.51 4.44 4.45 1jbnA16 PRO 13 HB2 0.04 0.03 -0.04 -0.04 2.28 2.28 1jbnA16 PRO 13 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 1jbnA16 PRO 13 HG2 0.09 -0.03 0.09 -0.04 2.03 2.14 1jbnA16 PRO 13 HG3 0.05 0.05 0.09 -0.04 2.03 2.18 1jbnA16 PRO 13 HD2 0.19 0.06 0.24 -0.04 3.68 4.13 1jbnA16 PRO 13 HD3 0.04 0.20 0.20 -0.04 3.65 4.04 1jbnA16 ASP 14 H 0.11 0.05 -0.31 -0.55 8.40 7.70 1jbnA16 ASP 14 HA 0.03 0.15 0.35 -0.75 4.63 4.40 1jbnA16 ASP 14 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 1jbnA16 ASP 14 HB3 -0.00 0.02 0.04 -0.04 2.70 2.72