============================================================================= 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 12.985 -3.316 -1.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jbnA9 GLY 1 HA2 0.03 -0.13 0.09 -0.51 4.01 3.50 1jbnA9 GLY 1 HA3 0.06 0.32 0.16 -0.51 4.01 4.03 1jbnA9 ARG 2 H 0.09 0.52 0.03 -0.55 8.46 8.55 1jbnA9 ARG 2 HA 0.06 0.03 0.58 -0.75 4.34 4.26 1jbnA9 ARG 2 HB2 0.03 0.00 -0.01 -0.04 1.90 1.88 1jbnA9 ARG 2 HB3 0.03 -0.02 0.07 -0.04 1.80 1.83 1jbnA9 ARG 2 HG2 0.03 -0.21 0.04 -0.04 1.67 1.50 1jbnA9 ARG 2 HG3 0.20 -0.03 0.23 -0.04 1.67 2.03 1jbnA9 ARG 2 HD2 -0.15 0.04 -0.06 -0.04 3.22 3.00 1jbnA9 ARG 2 HD3 -0.11 0.00 -0.02 -0.04 3.22 3.05 1jbnA9 CYS 3 H 0.06 0.17 0.21 -0.55 8.50 8.40 1jbnA9 CYS 3 HA 0.14 0.26 0.57 -0.75 4.58 4.79 1jbnA9 CYS 3 HB2 0.04 -0.02 0.04 -0.04 2.97 2.99 1jbnA9 CYS 3 HB3 0.04 -0.03 -0.19 -0.04 2.97 2.75 1jbnA9 THR 4 H 0.15 0.28 0.04 -0.55 8.28 8.20 1jbnA9 THR 4 HA 0.09 0.09 0.41 -0.75 4.39 4.22 1jbnA9 THR 4 HB 0.08 -0.01 0.11 -0.04 4.32 4.46 1jbnA9 THR 4 HG23 0.30 0.12 0.14 -0.04 1.22 1.75 1jbnA9 LYS 5 H 0.04 0.12 0.11 -0.55 8.42 8.13 1jbnA9 LYS 5 HA 0.02 0.23 0.63 -0.75 4.32 4.45 1jbnA9 LYS 5 HB2 0.01 0.02 0.19 -0.04 1.87 2.05 1jbnA9 LYS 5 HB3 0.02 0.02 0.12 -0.04 1.79 1.90 1jbnA9 LYS 5 HG2 0.02 0.01 -0.01 -0.04 1.46 1.43 1jbnA9 LYS 5 HG3 0.01 0.00 0.07 -0.04 1.46 1.51 1jbnA9 LYS 5 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 1jbnA9 LYS 5 HD3 0.02 -0.09 0.10 -0.04 1.68 1.67 1jbnA9 LYS 5 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1jbnA9 LYS 5 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1jbnA9 SER 6 H 0.03 0.17 -0.84 -0.55 8.46 7.28 1jbnA9 SER 6 HA 0.02 0.22 0.78 -0.75 4.49 4.75 1jbnA9 SER 6 HB2 0.02 -0.02 0.02 -0.04 3.95 3.92 1jbnA9 SER 6 HB3 0.03 -0.02 -0.16 -0.04 3.93 3.73 1jbnA9 ILE 7 H 0.01 0.20 -0.02 -0.55 8.25 7.89 1jbnA9 ILE 7 HA 0.00 0.09 0.73 -0.75 4.18 4.26 1jbnA9 ILE 7 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 1jbnA9 ILE 7 HG12 0.00 -0.02 -0.08 -0.04 1.49 1.35 1jbnA9 ILE 7 HG13 0.01 0.17 -0.14 -0.04 1.21 1.21 1jbnA9 ILE 7 HG23 0.00 0.00 -0.09 -0.04 0.93 0.80 1jbnA9 ILE 7 HD13 0.01 0.01 -0.32 -0.04 0.88 0.54 1jbnA9 PRO 8 HA -0.00 0.11 0.37 -0.51 4.44 4.41 1jbnA9 PRO 8 HB2 -0.02 0.05 -0.08 -0.04 2.28 2.19 1jbnA9 PRO 8 HB3 -0.01 0.04 0.06 -0.04 2.02 2.08 1jbnA9 PRO 8 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 1jbnA9 PRO 8 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1jbnA9 PRO 8 HD2 -0.01 0.03 0.17 -0.04 3.68 3.84 1jbnA9 PRO 8 HD3 -0.00 0.15 0.44 -0.04 3.65 4.19 1jbnA9 PRO 9 HA 0.02 -0.13 0.25 -0.51 4.44 4.07 1jbnA9 PRO 9 HB2 0.02 -0.09 -0.09 -0.04 2.28 2.08 1jbnA9 PRO 9 HB3 0.02 0.31 0.14 -0.04 2.02 2.45 1jbnA9 PRO 9 HG2 0.00 -0.02 0.11 -0.04 2.03 2.08 1jbnA9 PRO 9 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1jbnA9 PRO 9 HD2 -0.00 0.02 0.22 -0.04 3.68 3.88 1jbnA9 PRO 9 HD3 0.01 0.25 0.32 -0.04 3.65 4.18 1jbnA9 ILE 10 H 0.04 0.04 0.17 -0.55 8.25 7.95 1jbnA9 ILE 10 HA -0.12 0.14 0.57 -0.75 4.18 4.02 1jbnA9 ILE 10 HB 0.13 -0.08 0.22 -0.04 1.89 2.12 1jbnA9 ILE 10 HG12 0.03 -0.05 0.09 -0.04 1.49 1.52 1jbnA9 ILE 10 HG13 0.02 -0.01 0.03 -0.04 1.21 1.20 1jbnA9 ILE 10 HG23 -0.66 0.02 -0.11 -0.04 0.93 0.13 1jbnA9 ILE 10 HD13 -0.06 0.07 -0.07 -0.04 0.88 0.78 1jbnA9 CYS 11 H -0.11 0.23 0.17 -0.55 8.50 8.24 1jbnA9 CYS 11 HA 0.07 0.19 0.47 -0.75 4.58 4.56 1jbnA9 CYS 11 HB2 -0.04 -0.07 0.08 -0.04 2.97 2.90 1jbnA9 CYS 11 HB3 0.01 0.21 -0.22 -0.04 2.97 2.93 1jbnA9 PHE 12 H 0.35 0.93 0.24 -0.55 8.34 9.30 1jbnA9 PHE 12 HA 0.00 0.14 0.74 -0.75 4.62 4.74 1jbnA9 PHE 12 HB2 0.00 -0.02 0.12 -0.04 3.15 3.21 1jbnA9 PHE 12 HB3 0.00 -0.11 0.08 -0.04 3.06 2.99 1jbnA9 PHE 12 HD2 0.00 0.21 0.10 -0.04 7.28 7.55 1jbnA9 PHE 12 HE2 0.00 -0.04 0.02 -0.04 7.38 7.32 1jbnA9 PHE 12 HZ 0.00 -0.05 -0.01 -0.04 7.32 7.22 1jbnA9 PRO 13 HA 0.04 0.14 0.35 -0.51 4.44 4.46 1jbnA9 PRO 13 HB2 0.04 0.00 -0.04 -0.04 2.28 2.25 1jbnA9 PRO 13 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1jbnA9 PRO 13 HG2 0.09 -0.04 0.08 -0.04 2.03 2.11 1jbnA9 PRO 13 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1jbnA9 PRO 13 HD2 0.18 0.04 0.24 -0.04 3.68 4.10 1jbnA9 PRO 13 HD3 0.03 0.19 0.19 -0.04 3.65 4.02 1jbnA9 ASP 14 H 0.12 -0.01 -0.38 -0.55 8.40 7.57 1jbnA9 ASP 14 HA 0.03 0.16 0.35 -0.75 4.63 4.41 1jbnA9 ASP 14 HB2 0.03 -0.01 0.02 -0.04 2.71 2.71 1jbnA9 ASP 14 HB3 0.01 0.01 0.03 -0.04 2.70 2.71