============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 3 0.900 7.094 7.161 -0.468 -99.200 -91.000 PHE 4 1.000 6.184 6.027 -7.518 -99.200 -91.000 PHE 9 1.000 19.164 -9.593 -5.631 -99.200 -91.000 HIS 15 0.900 21.393 -8.023 -20.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA9 ASP 1 HA -0.04 -0.03 0.14 -0.75 4.63 3.95 2kefA9 ASP 1 HB2 -0.03 -0.02 0.09 -0.04 2.71 2.71 2kefA9 ASP 1 HB3 -0.05 -0.02 0.12 -0.04 2.70 2.71 2kefA9 THR 2 H -0.04 0.24 0.14 -0.55 8.28 8.07 2kefA9 THR 2 HA -0.26 0.11 0.85 -0.75 4.39 4.34 2kefA9 THR 2 HB -0.04 0.02 -0.08 -0.04 4.32 4.19 2kefA9 THR 2 HG23 0.05 -0.01 -0.01 -0.04 1.22 1.21 2kefA9 HIS 3 H -0.26 0.07 0.11 -0.55 8.41 7.78 2kefA9 HIS 3 HA -0.62 0.14 0.55 -0.75 4.63 3.95 2kefA9 HIS 3 HB2 -0.13 0.01 0.05 -0.04 3.26 3.16 2kefA9 HIS 3 HB3 -0.29 -0.03 0.19 -0.04 3.20 3.03 2kefA9 HIS 3 HD2 -0.06 -0.00 0.03 -0.04 6.97 6.89 2kefA9 HIS 3 HE1 -0.08 0.00 -0.04 -0.04 7.75 7.59 2kefA9 PHE 4 H -0.35 0.25 0.18 -0.55 8.34 7.87 2kefA9 PHE 4 HA 0.05 0.04 0.14 -0.75 4.62 4.09 2kefA9 PHE 4 HB2 0.02 -0.05 0.01 -0.04 3.15 3.09 2kefA9 PHE 4 HB3 0.03 0.13 0.04 -0.04 3.06 3.22 2kefA9 PHE 4 HD2 0.02 0.09 -0.24 -0.04 7.28 7.12 2kefA9 PHE 4 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 2kefA9 PHE 4 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 2kefA9 PRO 5 HA 0.21 0.13 0.34 -0.51 4.44 4.60 2kefA9 PRO 5 HB2 0.06 -0.12 -0.01 -0.04 2.28 2.18 2kefA9 PRO 5 HB3 0.07 0.05 -0.08 -0.04 2.02 2.02 2kefA9 PRO 5 HG2 0.06 0.03 -0.02 -0.04 2.03 2.05 2kefA9 PRO 5 HG3 0.06 0.06 0.02 -0.04 2.03 2.12 2kefA9 PRO 5 HD2 0.08 0.13 0.31 -0.04 3.68 4.16 2kefA9 PRO 5 HD3 0.13 0.12 0.18 -0.04 3.65 4.05 2kefA9 ILE 6 H 0.08 0.10 0.26 -0.55 8.25 8.14 2kefA9 ILE 6 HA 0.05 0.17 0.67 -0.75 4.18 4.31 2kefA9 ILE 6 HB 0.06 0.06 -0.12 -0.04 1.89 1.85 2kefA9 ILE 6 HG12 0.16 0.06 -0.36 -0.04 1.49 1.30 2kefA9 ILE 6 HG13 0.11 -0.13 0.03 -0.04 1.21 1.18 2kefA9 ILE 6 HG23 0.06 0.04 -0.04 -0.04 0.93 0.95 2kefA9 ILE 6 HD13 0.09 0.02 -0.07 -0.04 0.88 0.88 2kefA9 CYS 7 H 0.03 0.22 0.15 -0.55 8.50 8.35 2kefA9 CYS 7 HA 0.01 0.33 1.04 -0.75 4.58 5.20 2kefA9 CYS 7 HB2 0.01 -0.05 0.02 -0.04 2.97 2.91 2kefA9 CYS 7 HB3 0.01 0.03 -0.06 -0.04 2.97 2.91 2kefA9 ILE 8 H -0.00 0.66 0.33 -0.55 8.25 8.69 2kefA9 ILE 8 HA 0.07 0.10 0.63 -0.75 4.18 4.23 2kefA9 ILE 8 HB 0.08 0.01 0.13 -0.04 1.89 2.07 2kefA9 ILE 8 HG12 0.04 -0.07 -0.25 -0.04 1.49 1.17 2kefA9 ILE 8 HG13 0.03 0.03 -0.13 -0.04 1.21 1.10 2kefA9 ILE 8 HG23 0.05 0.02 -0.08 -0.04 0.93 0.88 2kefA9 ILE 8 HD13 0.04 0.00 -0.07 -0.04 0.88 0.81 2kefA9 PHE 9 H 0.22 0.11 0.15 -0.55 8.34 8.27 2kefA9 PHE 9 HA 0.01 0.18 0.60 -0.75 4.62 4.66 2kefA9 PHE 9 HB2 0.01 -0.03 0.09 -0.04 3.15 3.18 2kefA9 PHE 9 HB3 0.00 0.03 -0.11 -0.04 3.06 2.94 2kefA9 PHE 9 HD2 0.00 -0.01 -0.16 -0.04 7.28 7.07 2kefA9 PHE 9 HE2 0.00 0.12 -0.16 -0.04 7.38 7.31 2kefA9 PHE 9 HZ 0.00 0.02 -0.03 -0.04 7.32 7.28 2kefA9 CYS 10 H 0.08 0.54 0.29 -0.55 8.50 8.85 2kefA9 CYS 10 HA 0.09 0.06 0.48 -0.75 4.58 4.45 2kefA9 CYS 10 HB2 0.02 -0.01 -0.21 -0.04 2.97 2.73 2kefA9 CYS 10 HB3 0.04 0.13 -0.01 -0.04 2.97 3.08 2kefA9 CYS 11 H 0.05 0.17 0.08 -0.55 8.50 8.26 2kefA9 CYS 11 HA 0.05 0.10 0.79 -0.75 4.58 4.77 2kefA9 CYS 11 HB2 0.03 -0.10 0.27 -0.04 2.97 3.13 2kefA9 CYS 11 HB3 0.03 0.16 0.24 -0.04 2.97 3.36 2kefA9 GLY 12 H 0.01 0.25 0.08 -0.55 8.43 8.22 2kefA9 GLY 12 HA2 0.00 -0.11 0.01 -0.51 4.01 3.41 2kefA9 GLY 12 HA3 0.01 0.20 0.93 -0.51 4.01 4.63 2kefA9 CYS 13 H -0.00 0.27 0.06 -0.55 8.50 8.29 2kefA9 CYS 13 HA 0.01 0.19 0.73 -0.75 4.58 4.76 2kefA9 CYS 13 HB2 -0.01 -0.02 -0.03 -0.04 2.97 2.87 2kefA9 CYS 13 HB3 0.00 0.09 -0.27 -0.04 2.97 2.75 2kefA9 CYS 14 H 0.01 0.21 0.05 -0.55 8.50 8.22 2kefA9 CYS 14 HA 0.02 0.05 0.28 -0.75 4.58 4.17 2kefA9 CYS 14 HB2 0.00 0.04 0.13 -0.04 2.97 3.10 2kefA9 CYS 14 HB3 -0.01 -0.02 -0.02 -0.04 2.97 2.88 2kefA9 HIS 15 H 0.09 -0.02 -0.58 -0.55 8.41 7.35 2kefA9 HIS 15 HA -0.01 -0.05 0.18 -0.75 4.63 4.00 2kefA9 HIS 15 HB2 -0.01 -0.06 -0.28 -0.04 3.26 2.86 2kefA9 HIS 15 HB3 -0.01 0.17 0.31 -0.04 3.20 3.63 2kefA9 HIS 15 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2kefA9 HIS 15 HE1 -0.00 0.00 0.00 -0.04 7.75 7.71 2kefA9 ARG 16 H -0.01 0.01 -0.27 -0.55 8.46 7.64 2kefA9 ARG 16 HA -0.09 0.11 0.61 -0.75 4.34 4.22 2kefA9 ARG 16 HB2 -0.03 0.25 -0.36 -0.04 1.90 1.71 2kefA9 ARG 16 HB3 -0.03 -0.17 0.15 -0.04 1.80 1.71 2kefA9 ARG 16 HG2 -0.02 -0.14 -0.36 -0.04 1.67 1.10 2kefA9 ARG 16 HG3 -0.03 -0.05 -0.05 -0.04 1.67 1.49 2kefA9 ARG 16 HD2 -0.07 -0.00 -0.08 -0.04 3.22 3.03 2kefA9 ARG 16 HD3 -0.04 -0.00 -0.05 -0.04 3.22 3.09 2kefA9 SER 17 H -0.09 0.19 -0.04 -0.55 8.46 7.97 2kefA9 SER 17 HA -0.01 0.07 0.31 -0.75 4.49 4.10 2kefA9 SER 17 HB2 -0.04 0.00 0.08 -0.04 3.95 3.94 2kefA9 SER 17 HB3 -0.04 -0.06 0.08 -0.04 3.93 3.88 2kefA9 LYS 18 H -0.02 0.01 -0.15 -0.55 8.42 7.70 2kefA9 LYS 18 HA 0.01 0.07 0.34 -0.75 4.32 3.98 2kefA9 LYS 18 HB2 0.00 -0.00 0.09 -0.04 1.87 1.92 2kefA9 LYS 18 HB3 0.01 -0.10 0.10 -0.04 1.79 1.76 2kefA9 LYS 18 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 2kefA9 LYS 18 HG3 0.05 0.10 -0.13 -0.04 1.46 1.44 2kefA9 LYS 18 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 2kefA9 LYS 18 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 2kefA9 LYS 18 HE2 0.03 0.00 -0.11 -0.04 2.99 2.87 2kefA9 LYS 18 HE3 0.03 0.05 -0.24 -0.04 2.99 2.79 2kefA9 CYS 19 H 0.04 0.05 -0.12 -0.55 8.50 7.91 2kefA9 CYS 19 HA 0.08 0.16 0.49 -0.75 4.58 4.56 2kefA9 CYS 19 HB2 0.08 0.04 -0.48 -0.04 2.97 2.57 2kefA9 CYS 19 HB3 0.22 -0.06 -0.04 -0.04 2.97 3.05 2kefA9 GLY 20 H -0.01 0.61 0.34 -0.55 8.43 8.82 2kefA9 GLY 20 HA2 -0.31 0.17 0.82 -0.51 4.01 4.17 2kefA9 GLY 20 HA3 -0.18 0.07 0.30 -0.51 4.01 3.69 2kefA9 MET 21 H -0.59 0.17 0.14 -0.55 8.47 7.65 2kefA9 MET 21 HA -0.46 0.31 0.91 -0.75 4.52 4.53 2kefA9 MET 21 HB2 -0.96 -0.04 -0.09 -0.04 2.15 1.01 2kefA9 MET 21 HB3 -0.32 -0.01 0.06 -0.04 2.03 1.73 2kefA9 MET 21 HG2 -0.08 -0.03 -0.27 -0.04 2.63 2.21 2kefA9 MET 21 HG3 -0.12 0.19 -0.28 -0.04 2.56 2.31 2kefA9 MET 21 HE3 0.07 0.01 -0.10 -0.04 2.10 2.03 2kefA9 CYS 22 H -0.12 0.66 0.32 -0.55 8.50 8.82 2kefA9 CYS 22 HA -0.06 0.16 0.83 -0.75 4.58 4.75 2kefA9 CYS 22 HB2 -0.03 0.01 -0.13 -0.04 2.97 2.78 2kefA9 CYS 22 HB3 -0.03 0.01 0.04 -0.04 2.97 2.94 2kefA9 CYS 23 H -0.02 0.17 0.16 -0.55 8.50 8.26 2kefA9 CYS 23 HA 0.01 0.37 1.00 -0.75 4.58 5.20 2kefA9 CYS 23 HB2 0.00 0.02 0.03 -0.04 2.97 2.98 2kefA9 CYS 23 HB3 0.01 -0.05 -0.08 -0.04 2.97 2.81 2kefA9 LYS 24 H 0.03 0.47 0.29 -0.55 8.42 8.65 2kefA9 LYS 24 HA 0.00 0.13 0.40 -0.75 4.32 4.10 2kefA9 LYS 24 HB2 0.05 -0.02 0.30 -0.04 1.87 2.16 2kefA9 LYS 24 HB3 0.05 -0.07 0.08 -0.04 1.79 1.81 2kefA9 LYS 24 HG2 -0.01 0.04 0.12 -0.04 1.46 1.58 2kefA9 LYS 24 HG3 0.01 0.06 0.08 -0.04 1.46 1.56 2kefA9 LYS 24 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.57 2kefA9 LYS 24 HD3 -0.07 0.04 0.05 -0.04 1.68 1.66 2kefA9 LYS 24 HE2 -0.09 0.03 0.01 -0.04 2.99 2.90 2kefA9 LYS 24 HE3 -0.09 -0.03 -0.04 -0.04 2.99 2.80 2kefA9 THR 25 H 0.02 -0.05 -0.62 -0.55 8.28 7.08 2kefA9 THR 25 HA 0.01 0.02 0.10 -0.75 4.39 3.77 2kefA9 THR 25 HB 0.00 -0.00 -0.11 -0.04 4.32 4.17 2kefA9 THR 25 HG23 -0.00 0.02 -0.17 -0.04 1.22 1.02