============================================================================= 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 12.880 -3.505 -2.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jbnA19 GLY 1 HA2 0.03 -0.14 0.14 -0.51 4.01 3.53 1jbnA19 GLY 1 HA3 0.04 0.14 0.23 -0.51 4.01 3.91 1jbnA19 ARG 2 H 0.07 0.63 0.07 -0.55 8.46 8.68 1jbnA19 ARG 2 HA 0.04 0.04 0.53 -0.75 4.34 4.21 1jbnA19 ARG 2 HB2 0.02 -0.07 0.09 -0.04 1.90 1.90 1jbnA19 ARG 2 HB3 0.03 -0.01 0.08 -0.04 1.80 1.85 1jbnA19 ARG 2 HG2 0.15 0.33 0.01 -0.04 1.67 2.12 1jbnA19 ARG 2 HG3 0.17 -0.07 -0.20 -0.04 1.67 1.53 1jbnA19 ARG 2 HD2 -0.01 -0.20 -0.03 -0.04 3.22 2.94 1jbnA19 ARG 2 HD3 -0.12 -0.06 -0.06 -0.04 3.22 2.93 1jbnA19 CYS 3 H 0.06 0.19 0.19 -0.55 8.50 8.39 1jbnA19 CYS 3 HA 0.17 0.24 0.57 -0.75 4.58 4.81 1jbnA19 CYS 3 HB2 0.04 -0.01 -0.01 -0.04 2.97 2.95 1jbnA19 CYS 3 HB3 0.05 -0.07 -0.18 -0.04 2.97 2.73 1jbnA19 THR 4 H 0.16 0.40 0.08 -0.55 8.28 8.36 1jbnA19 THR 4 HA 0.04 0.10 0.43 -0.75 4.39 4.20 1jbnA19 THR 4 HB 0.05 -0.08 0.19 -0.04 4.32 4.44 1jbnA19 THR 4 HG23 0.21 0.12 0.13 -0.04 1.22 1.64 1jbnA19 LYS 5 H 0.03 0.11 0.10 -0.55 8.42 8.10 1jbnA19 LYS 5 HA 0.02 0.28 0.82 -0.75 4.32 4.68 1jbnA19 LYS 5 HB2 0.01 -0.03 0.17 -0.04 1.87 1.98 1jbnA19 LYS 5 HB3 0.01 0.02 0.19 -0.04 1.79 1.97 1jbnA19 LYS 5 HG2 0.00 -0.01 0.03 -0.04 1.46 1.45 1jbnA19 LYS 5 HG3 0.01 0.11 -0.06 -0.04 1.46 1.47 1jbnA19 LYS 5 HD2 0.01 -0.23 -0.02 -0.04 1.69 1.42 1jbnA19 LYS 5 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 1jbnA19 LYS 5 HE2 -0.00 0.10 -0.02 -0.04 2.99 3.02 1jbnA19 LYS 5 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 1jbnA19 SER 6 H 0.03 0.11 -0.46 -0.55 8.46 7.60 1jbnA19 SER 6 HA 0.01 0.23 0.79 -0.75 4.49 4.77 1jbnA19 SER 6 HB2 0.02 -0.00 0.01 -0.04 3.95 3.93 1jbnA19 SER 6 HB3 0.02 -0.00 -0.13 -0.04 3.93 3.78 1jbnA19 ILE 7 H 0.01 0.21 -0.02 -0.55 8.25 7.90 1jbnA19 ILE 7 HA 0.01 0.09 0.73 -0.75 4.18 4.26 1jbnA19 ILE 7 HB 0.01 -0.02 0.07 -0.04 1.89 1.91 1jbnA19 ILE 7 HG12 0.01 -0.01 -0.09 -0.04 1.49 1.35 1jbnA19 ILE 7 HG13 0.01 0.16 -0.16 -0.04 1.21 1.18 1jbnA19 ILE 7 HG23 0.00 0.00 -0.09 -0.04 0.93 0.80 1jbnA19 ILE 7 HD13 0.01 0.01 -0.35 -0.04 0.88 0.51 1jbnA19 PRO 8 HA 0.01 0.11 0.36 -0.51 4.44 4.40 1jbnA19 PRO 8 HB2 -0.00 0.05 -0.07 -0.04 2.28 2.22 1jbnA19 PRO 8 HB3 -0.00 0.04 0.06 -0.04 2.02 2.09 1jbnA19 PRO 8 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 1jbnA19 PRO 8 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 1jbnA19 PRO 8 HD2 0.00 0.03 0.17 -0.04 3.68 3.84 1jbnA19 PRO 8 HD3 0.00 0.14 0.43 -0.04 3.65 4.19 1jbnA19 PRO 9 HA 0.03 -0.17 0.21 -0.51 4.44 4.01 1jbnA19 PRO 9 HB2 0.04 -0.03 -0.15 -0.04 2.28 2.09 1jbnA19 PRO 9 HB3 0.03 0.20 0.04 -0.04 2.02 2.25 1jbnA19 PRO 9 HG2 0.01 -0.00 0.08 -0.04 2.03 2.08 1jbnA19 PRO 9 HG3 0.02 0.06 0.08 -0.04 2.03 2.14 1jbnA19 PRO 9 HD2 0.01 0.03 0.21 -0.04 3.68 3.88 1jbnA19 PRO 9 HD3 0.01 0.23 0.30 -0.04 3.65 4.15 1jbnA19 ILE 10 H 0.08 0.01 0.13 -0.55 8.25 7.91 1jbnA19 ILE 10 HA -0.04 0.16 0.59 -0.75 4.18 4.14 1jbnA19 ILE 10 HB 0.31 -0.10 0.19 -0.04 1.89 2.24 1jbnA19 ILE 10 HG12 0.07 -0.08 0.08 -0.04 1.49 1.52 1jbnA19 ILE 10 HG13 0.08 -0.01 0.02 -0.04 1.21 1.27 1jbnA19 ILE 10 HG23 -0.29 0.03 -0.11 -0.04 0.93 0.52 1jbnA19 ILE 10 HD13 -0.01 0.06 -0.08 -0.04 0.88 0.81 1jbnA19 CYS 11 H -0.07 0.21 0.22 -0.55 8.50 8.31 1jbnA19 CYS 11 HA 0.16 0.23 1.02 -0.75 4.58 5.24 1jbnA19 CYS 11 HB2 -0.03 -0.11 0.10 -0.04 2.97 2.89 1jbnA19 CYS 11 HB3 0.03 0.22 -0.04 -0.04 2.97 3.14 1jbnA19 PHE 12 H 0.33 0.52 0.13 -0.55 8.34 8.77 1jbnA19 PHE 12 HA 0.00 0.19 0.88 -0.75 4.62 4.94 1jbnA19 PHE 12 HB2 0.00 -0.04 -0.01 -0.04 3.15 3.06 1jbnA19 PHE 12 HB3 0.00 -0.08 0.06 -0.04 3.06 3.00 1jbnA19 PHE 12 HD2 0.00 0.03 -0.13 -0.04 7.28 7.14 1jbnA19 PHE 12 HE2 0.00 -0.00 -0.07 -0.04 7.38 7.27 1jbnA19 PHE 12 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.19 1jbnA19 PRO 13 HA 0.04 0.13 0.38 -0.51 4.44 4.48 1jbnA19 PRO 13 HB2 0.04 0.01 -0.04 -0.04 2.28 2.25 1jbnA19 PRO 13 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 1jbnA19 PRO 13 HG2 0.09 -0.05 0.08 -0.04 2.03 2.12 1jbnA19 PRO 13 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 1jbnA19 PRO 13 HD2 0.18 0.05 0.23 -0.04 3.68 4.11 1jbnA19 PRO 13 HD3 0.02 0.18 0.18 -0.04 3.65 3.98 1jbnA19 ASP 14 H 0.11 -0.01 -0.32 -0.55 8.40 7.64 1jbnA19 ASP 14 HA 0.03 0.16 0.34 -0.75 4.63 4.40 1jbnA19 ASP 14 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 1jbnA19 ASP 14 HB3 0.01 0.03 0.04 -0.04 2.70 2.73