============================================================================= 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 12.992 -3.468 -1.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jbnA17 GLY 1 HA2 0.03 -0.16 0.20 -0.51 4.01 3.57 1jbnA17 GLY 1 HA3 0.03 0.07 0.15 -0.51 4.01 3.74 1jbnA17 ARG 2 H 0.08 0.41 0.08 -0.55 8.46 8.48 1jbnA17 ARG 2 HA 0.05 0.09 0.63 -0.75 4.34 4.35 1jbnA17 ARG 2 HB2 0.05 -0.06 0.08 -0.04 1.90 1.93 1jbnA17 ARG 2 HB3 0.03 -0.00 0.06 -0.04 1.80 1.85 1jbnA17 ARG 2 HG2 0.12 0.03 0.01 -0.04 1.67 1.79 1jbnA17 ARG 2 HG3 0.32 -0.21 -0.06 -0.04 1.67 1.69 1jbnA17 ARG 2 HD2 -0.30 -0.06 -0.04 -0.04 3.22 2.79 1jbnA17 ARG 2 HD3 -0.17 0.02 -0.07 -0.04 3.22 2.97 1jbnA17 CYS 3 H 0.07 0.19 0.15 -0.55 8.50 8.37 1jbnA17 CYS 3 HA 0.14 0.17 0.43 -0.75 4.58 4.56 1jbnA17 CYS 3 HB2 0.04 -0.02 -0.04 -0.04 2.97 2.91 1jbnA17 CYS 3 HB3 0.04 -0.01 -0.15 -0.04 2.97 2.81 1jbnA17 THR 4 H 0.14 0.29 -0.02 -0.55 8.28 8.15 1jbnA17 THR 4 HA 0.08 0.10 0.46 -0.75 4.39 4.27 1jbnA17 THR 4 HB 0.07 -0.02 0.15 -0.04 4.32 4.49 1jbnA17 THR 4 HG23 0.25 0.12 0.13 -0.04 1.22 1.68 1jbnA17 LYS 5 H 0.04 0.12 0.14 -0.55 8.42 8.15 1jbnA17 LYS 5 HA 0.02 0.24 0.65 -0.75 4.32 4.48 1jbnA17 LYS 5 HB2 0.01 0.02 0.21 -0.04 1.87 2.07 1jbnA17 LYS 5 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 1jbnA17 LYS 5 HG2 0.02 -0.00 -0.07 -0.04 1.46 1.36 1jbnA17 LYS 5 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 1jbnA17 LYS 5 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 1jbnA17 LYS 5 HD3 0.02 -0.10 0.13 -0.04 1.68 1.69 1jbnA17 LYS 5 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1jbnA17 LYS 5 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1jbnA17 SER 6 H 0.03 0.01 -0.76 -0.55 8.46 7.19 1jbnA17 SER 6 HA 0.01 0.23 0.78 -0.75 4.49 4.75 1jbnA17 SER 6 HB2 0.01 -0.01 0.02 -0.04 3.95 3.94 1jbnA17 SER 6 HB3 0.02 -0.03 -0.09 -0.04 3.93 3.80 1jbnA17 ILE 7 H 0.01 0.19 -0.02 -0.55 8.25 7.88 1jbnA17 ILE 7 HA 0.00 0.09 0.70 -0.75 4.18 4.22 1jbnA17 ILE 7 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 1jbnA17 ILE 7 HG12 0.00 -0.02 -0.09 -0.04 1.49 1.34 1jbnA17 ILE 7 HG13 0.01 0.17 -0.16 -0.04 1.21 1.18 1jbnA17 ILE 7 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 1jbnA17 ILE 7 HD13 0.01 0.02 -0.33 -0.04 0.88 0.54 1jbnA17 PRO 8 HA -0.00 0.12 0.36 -0.51 4.44 4.40 1jbnA17 PRO 8 HB2 -0.02 0.05 -0.08 -0.04 2.28 2.19 1jbnA17 PRO 8 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1jbnA17 PRO 8 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 1jbnA17 PRO 8 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1jbnA17 PRO 8 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 1jbnA17 PRO 8 HD3 -0.00 0.15 0.44 -0.04 3.65 4.19 1jbnA17 PRO 9 HA 0.02 -0.14 0.22 -0.51 4.44 4.03 1jbnA17 PRO 9 HB2 0.02 -0.08 -0.11 -0.04 2.28 2.07 1jbnA17 PRO 9 HB3 0.02 0.31 0.10 -0.04 2.02 2.41 1jbnA17 PRO 9 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 1jbnA17 PRO 9 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1jbnA17 PRO 9 HD2 -0.00 0.02 0.21 -0.04 3.68 3.87 1jbnA17 PRO 9 HD3 0.00 0.24 0.28 -0.04 3.65 4.14 1jbnA17 ILE 10 H 0.04 0.02 0.14 -0.55 8.25 7.90 1jbnA17 ILE 10 HA -0.12 0.16 0.57 -0.75 4.18 4.04 1jbnA17 ILE 10 HB 0.13 -0.10 0.21 -0.04 1.89 2.09 1jbnA17 ILE 10 HG12 0.03 -0.06 0.09 -0.04 1.49 1.50 1jbnA17 ILE 10 HG13 0.03 -0.01 0.03 -0.04 1.21 1.22 1jbnA17 ILE 10 HG23 -0.50 0.02 -0.10 -0.04 0.93 0.30 1jbnA17 ILE 10 HD13 -0.05 0.04 -0.09 -0.04 0.88 0.74 1jbnA17 CYS 11 H -0.12 0.26 0.23 -0.55 8.50 8.32 1jbnA17 CYS 11 HA 0.08 0.18 0.91 -0.75 4.58 4.99 1jbnA17 CYS 11 HB2 -0.05 -0.10 0.13 -0.04 2.97 2.91 1jbnA17 CYS 11 HB3 0.01 0.20 -0.04 -0.04 2.97 3.10 1jbnA17 PHE 12 H 0.33 0.34 0.08 -0.55 8.34 8.54 1jbnA17 PHE 12 HA 0.00 0.19 0.85 -0.75 4.62 4.91 1jbnA17 PHE 12 HB2 0.00 -0.08 0.02 -0.04 3.15 3.05 1jbnA17 PHE 12 HB3 0.00 -0.06 0.04 -0.04 3.06 3.00 1jbnA17 PHE 12 HD2 0.00 0.01 -0.06 -0.04 7.28 7.19 1jbnA17 PHE 12 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1jbnA17 PHE 12 HZ 0.00 -0.04 -0.04 -0.04 7.32 7.20 1jbnA17 PRO 13 HA 0.04 0.17 0.36 -0.51 4.44 4.50 1jbnA17 PRO 13 HB2 0.04 0.01 -0.04 -0.04 2.28 2.25 1jbnA17 PRO 13 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1jbnA17 PRO 13 HG2 0.08 -0.06 0.09 -0.04 2.03 2.10 1jbnA17 PRO 13 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 1jbnA17 PRO 13 HD2 0.15 0.03 0.24 -0.04 3.68 4.06 1jbnA17 PRO 13 HD3 0.02 0.19 0.18 -0.04 3.65 4.00 1jbnA17 ASP 14 H 0.11 -0.02 -0.33 -0.55 8.40 7.62 1jbnA17 ASP 14 HA 0.03 0.16 0.37 -0.75 4.63 4.43 1jbnA17 ASP 14 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 1jbnA17 ASP 14 HB3 0.01 0.02 0.04 -0.04 2.70 2.72