============================================================================= 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 13.063 -3.541 -1.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jbnA12 GLY 1 HA2 0.06 -0.16 0.02 -0.51 4.01 3.42 1jbnA12 GLY 1 HA3 0.05 -0.06 0.02 -0.51 4.01 3.52 1jbnA12 ARG 2 H 0.09 0.35 0.05 -0.55 8.46 8.39 1jbnA12 ARG 2 HA 0.05 0.04 0.56 -0.75 4.34 4.23 1jbnA12 ARG 2 HB2 -0.00 -0.05 0.01 -0.04 1.90 1.82 1jbnA12 ARG 2 HB3 0.00 0.07 0.08 -0.04 1.80 1.92 1jbnA12 ARG 2 HG2 0.06 0.16 0.11 -0.04 1.67 1.95 1jbnA12 ARG 2 HG3 0.11 -0.10 0.05 -0.04 1.67 1.69 1jbnA12 ARG 2 HD2 -0.27 -0.03 -0.04 -0.04 3.22 2.83 1jbnA12 ARG 2 HD3 -0.14 0.02 0.01 -0.04 3.22 3.07 1jbnA12 CYS 3 H 0.06 0.17 0.19 -0.55 8.50 8.38 1jbnA12 CYS 3 HA 0.15 0.32 0.77 -0.75 4.58 5.06 1jbnA12 CYS 3 HB2 0.04 -0.02 0.04 -0.04 2.97 2.99 1jbnA12 CYS 3 HB3 0.05 -0.01 -0.17 -0.04 2.97 2.80 1jbnA12 THR 4 H 0.15 0.29 0.05 -0.55 8.28 8.22 1jbnA12 THR 4 HA 0.07 0.10 0.45 -0.75 4.39 4.25 1jbnA12 THR 4 HB 0.07 -0.00 0.12 -0.04 4.32 4.47 1jbnA12 THR 4 HG23 0.24 0.11 0.12 -0.04 1.22 1.65 1jbnA12 LYS 5 H 0.03 0.12 0.14 -0.55 8.42 8.15 1jbnA12 LYS 5 HA 0.02 0.21 0.56 -0.75 4.32 4.35 1jbnA12 LYS 5 HB2 0.01 0.02 0.19 -0.04 1.87 2.05 1jbnA12 LYS 5 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 1jbnA12 LYS 5 HG2 0.01 0.02 -0.00 -0.04 1.46 1.45 1jbnA12 LYS 5 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 1jbnA12 LYS 5 HD2 0.02 -0.09 0.02 -0.04 1.69 1.60 1jbnA12 LYS 5 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1jbnA12 LYS 5 HE2 0.01 0.02 0.10 -0.04 2.99 3.08 1jbnA12 LYS 5 HE3 0.01 -0.00 0.05 -0.04 2.99 3.00 1jbnA12 SER 6 H 0.03 0.07 -0.90 -0.55 8.46 7.11 1jbnA12 SER 6 HA 0.01 0.22 0.79 -0.75 4.49 4.76 1jbnA12 SER 6 HB2 0.01 -0.02 0.01 -0.04 3.95 3.92 1jbnA12 SER 6 HB3 0.02 -0.03 -0.11 -0.04 3.93 3.77 1jbnA12 ILE 7 H 0.01 0.20 -0.03 -0.55 8.25 7.88 1jbnA12 ILE 7 HA 0.00 0.08 0.70 -0.75 4.18 4.21 1jbnA12 ILE 7 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 1jbnA12 ILE 7 HG12 0.00 -0.02 -0.09 -0.04 1.49 1.35 1jbnA12 ILE 7 HG13 0.01 0.18 -0.16 -0.04 1.21 1.19 1jbnA12 ILE 7 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 1jbnA12 ILE 7 HD13 0.01 0.02 -0.32 -0.04 0.88 0.54 1jbnA12 PRO 8 HA -0.00 0.11 0.36 -0.51 4.44 4.40 1jbnA12 PRO 8 HB2 -0.01 0.05 -0.07 -0.04 2.28 2.20 1jbnA12 PRO 8 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1jbnA12 PRO 8 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 1jbnA12 PRO 8 HG3 -0.01 0.02 0.05 -0.04 2.03 2.06 1jbnA12 PRO 8 HD2 -0.01 0.03 0.17 -0.04 3.68 3.84 1jbnA12 PRO 8 HD3 -0.00 0.14 0.43 -0.04 3.65 4.18 1jbnA12 PRO 9 HA 0.02 -0.11 0.25 -0.51 4.44 4.09 1jbnA12 PRO 9 HB2 0.03 -0.09 -0.11 -0.04 2.28 2.07 1jbnA12 PRO 9 HB3 0.02 0.32 0.13 -0.04 2.02 2.46 1jbnA12 PRO 9 HG2 0.01 -0.03 0.09 -0.04 2.03 2.06 1jbnA12 PRO 9 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 1jbnA12 PRO 9 HD2 0.00 0.02 0.22 -0.04 3.68 3.87 1jbnA12 PRO 9 HD3 0.01 0.23 0.29 -0.04 3.65 4.14 1jbnA12 ILE 10 H 0.05 0.03 0.16 -0.55 8.25 7.94 1jbnA12 ILE 10 HA -0.10 0.14 0.57 -0.75 4.18 4.04 1jbnA12 ILE 10 HB 0.16 -0.09 0.23 -0.04 1.89 2.15 1jbnA12 ILE 10 HG12 0.03 -0.06 0.10 -0.04 1.49 1.51 1jbnA12 ILE 10 HG13 0.03 -0.01 0.03 -0.04 1.21 1.22 1jbnA12 ILE 10 HG23 -0.51 0.02 -0.10 -0.04 0.93 0.30 1jbnA12 ILE 10 HD13 -0.05 0.04 -0.09 -0.04 0.88 0.75 1jbnA12 CYS 11 H -0.09 0.25 0.20 -0.55 8.50 8.31 1jbnA12 CYS 11 HA 0.11 0.32 0.75 -0.75 4.58 5.00 1jbnA12 CYS 11 HB2 -0.03 -0.06 0.09 -0.04 2.97 2.94 1jbnA12 CYS 11 HB3 0.02 0.09 -0.20 -0.04 2.97 2.84 1jbnA12 PHE 12 H 0.40 1.11 0.33 -0.55 8.34 9.63 1jbnA12 PHE 12 HA 0.00 0.14 0.74 -0.75 4.62 4.74 1jbnA12 PHE 12 HB2 0.00 0.04 0.13 -0.04 3.15 3.28 1jbnA12 PHE 12 HB3 0.00 -0.09 0.08 -0.04 3.06 3.01 1jbnA12 PHE 12 HD2 0.00 0.18 0.07 -0.04 7.28 7.49 1jbnA12 PHE 12 HE2 0.00 -0.03 0.00 -0.04 7.38 7.31 1jbnA12 PHE 12 HZ 0.00 -0.05 -0.02 -0.04 7.32 7.21 1jbnA12 PRO 13 HA 0.04 0.11 0.34 -0.51 4.44 4.42 1jbnA12 PRO 13 HB2 0.04 0.02 -0.04 -0.04 2.28 2.26 1jbnA12 PRO 13 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 1jbnA12 PRO 13 HG2 0.09 -0.02 0.08 -0.04 2.03 2.14 1jbnA12 PRO 13 HG3 0.04 0.05 0.09 -0.04 2.03 2.16 1jbnA12 PRO 13 HD2 0.15 0.07 0.25 -0.04 3.68 4.10 1jbnA12 PRO 13 HD3 0.02 0.19 0.20 -0.04 3.65 4.01 1jbnA12 ASP 14 H 0.11 0.05 -0.39 -0.55 8.40 7.62 1jbnA12 ASP 14 HA 0.03 0.17 0.34 -0.75 4.63 4.42 1jbnA12 ASP 14 HB2 0.03 -0.00 0.02 -0.04 2.71 2.71 1jbnA12 ASP 14 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70