============================================================================= 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 7.303 6.760 -0.147 -99.200 -91.000 PHE 4 1.000 6.154 5.980 -7.450 -99.200 -91.000 PHE 9 1.000 19.042 -9.723 -5.535 -99.200 -91.000 HIS 15 0.900 19.526 -4.969 -20.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA20 ASP 1 HA -0.06 -0.06 0.13 -0.75 4.63 3.89 2kefA20 ASP 1 HB2 -0.02 -0.03 0.04 -0.04 2.71 2.66 2kefA20 ASP 1 HB3 0.00 0.04 0.10 -0.04 2.70 2.81 2kefA20 THR 2 H -0.20 0.07 0.04 -0.55 8.28 7.64 2kefA20 THR 2 HA -0.12 -0.11 0.40 -0.75 4.39 3.80 2kefA20 THR 2 HB 0.06 0.23 0.22 -0.04 4.32 4.79 2kefA20 THR 2 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.22 2kefA20 HIS 3 H -0.36 -0.03 0.06 -0.55 8.41 7.54 2kefA20 HIS 3 HA -0.63 0.13 0.32 -0.75 4.63 3.69 2kefA20 HIS 3 HB2 -0.12 -0.02 0.03 -0.04 3.26 3.12 2kefA20 HIS 3 HB3 -0.27 -0.03 0.17 -0.04 3.20 3.03 2kefA20 HIS 3 HD2 -0.21 0.05 -0.03 -0.04 6.97 6.73 2kefA20 HIS 3 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.66 2kefA20 PHE 4 H -0.33 0.22 0.17 -0.55 8.34 7.85 2kefA20 PHE 4 HA 0.05 0.00 0.08 -0.75 4.62 4.00 2kefA20 PHE 4 HB2 0.02 -0.06 0.01 -0.04 3.15 3.09 2kefA20 PHE 4 HB3 0.03 0.14 0.12 -0.04 3.06 3.31 2kefA20 PHE 4 HD2 0.02 0.15 -0.21 -0.04 7.28 7.20 2kefA20 PHE 4 HE2 0.02 0.05 -0.02 -0.04 7.38 7.39 2kefA20 PHE 4 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.24 2kefA20 PRO 5 HA 0.21 0.12 0.34 -0.51 4.44 4.60 2kefA20 PRO 5 HB2 0.06 -0.17 -0.01 -0.04 2.28 2.13 2kefA20 PRO 5 HB3 0.08 0.13 -0.07 -0.04 2.02 2.11 2kefA20 PRO 5 HG2 0.06 -0.02 -0.03 -0.04 2.03 2.00 2kefA20 PRO 5 HG3 0.06 0.19 0.02 -0.04 2.03 2.25 2kefA20 PRO 5 HD2 0.07 0.09 0.30 -0.04 3.68 4.11 2kefA20 PRO 5 HD3 0.13 0.14 0.18 -0.04 3.65 4.06 2kefA20 ILE 6 H 0.08 0.11 0.25 -0.55 8.25 8.14 2kefA20 ILE 6 HA 0.06 0.16 0.66 -0.75 4.18 4.30 2kefA20 ILE 6 HB 0.06 0.05 -0.12 -0.04 1.89 1.83 2kefA20 ILE 6 HG12 0.16 0.06 -0.43 -0.04 1.49 1.25 2kefA20 ILE 6 HG13 0.11 -0.12 0.02 -0.04 1.21 1.18 2kefA20 ILE 6 HG23 0.07 0.03 -0.05 -0.04 0.93 0.94 2kefA20 ILE 6 HD13 0.10 0.01 -0.09 -0.04 0.88 0.86 2kefA20 CYS 7 H 0.04 0.21 0.14 -0.55 8.50 8.35 2kefA20 CYS 7 HA 0.01 0.33 1.04 -0.75 4.58 5.21 2kefA20 CYS 7 HB2 0.02 -0.05 0.02 -0.04 2.97 2.92 2kefA20 CYS 7 HB3 0.02 0.03 -0.06 -0.04 2.97 2.91 2kefA20 ILE 8 H 0.01 0.66 0.33 -0.55 8.25 8.70 2kefA20 ILE 8 HA 0.08 0.09 0.63 -0.75 4.18 4.23 2kefA20 ILE 8 HB 0.08 -0.00 0.13 -0.04 1.89 2.06 2kefA20 ILE 8 HG12 0.04 -0.07 -0.23 -0.04 1.49 1.18 2kefA20 ILE 8 HG13 0.03 0.06 -0.16 -0.04 1.21 1.11 2kefA20 ILE 8 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 2kefA20 ILE 8 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 2kefA20 PHE 9 H 0.24 0.11 0.15 -0.55 8.34 8.28 2kefA20 PHE 9 HA 0.01 0.16 0.55 -0.75 4.62 4.58 2kefA20 PHE 9 HB2 0.01 -0.03 0.09 -0.04 3.15 3.18 2kefA20 PHE 9 HB3 0.01 0.03 -0.12 -0.04 3.06 2.94 2kefA20 PHE 9 HD2 0.01 -0.02 -0.16 -0.04 7.28 7.07 2kefA20 PHE 9 HE2 0.01 0.10 -0.14 -0.04 7.38 7.31 2kefA20 PHE 9 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2kefA20 CYS 10 H 0.02 0.53 0.28 -0.55 8.50 8.79 2kefA20 CYS 10 HA 0.08 0.06 0.52 -0.75 4.58 4.48 2kefA20 CYS 10 HB2 0.00 -0.03 -0.20 -0.04 2.97 2.70 2kefA20 CYS 10 HB3 0.02 0.12 -0.02 -0.04 2.97 3.05 2kefA20 CYS 11 H 0.05 0.17 0.07 -0.55 8.50 8.25 2kefA20 CYS 11 HA 0.05 0.11 0.81 -0.75 4.58 4.80 2kefA20 CYS 11 HB2 0.03 -0.10 0.27 -0.04 2.97 3.13 2kefA20 CYS 11 HB3 0.03 0.15 0.25 -0.04 2.97 3.36 2kefA20 GLY 12 H 0.00 0.23 0.09 -0.55 8.43 8.21 2kefA20 GLY 12 HA2 -0.01 -0.08 0.08 -0.51 4.01 3.49 2kefA20 GLY 12 HA3 -0.01 0.18 0.94 -0.51 4.01 4.62 2kefA20 CYS 13 H -0.03 0.29 0.08 -0.55 8.50 8.29 2kefA20 CYS 13 HA -0.07 0.20 0.76 -0.75 4.58 4.71 2kefA20 CYS 13 HB2 -0.05 -0.03 0.00 -0.04 2.97 2.86 2kefA20 CYS 13 HB3 -0.03 0.06 -0.29 -0.04 2.97 2.67 2kefA20 CYS 14 H -0.09 0.20 0.05 -0.55 8.50 8.11 2kefA20 CYS 14 HA -0.08 0.04 0.28 -0.75 4.58 4.07 2kefA20 CYS 14 HB2 0.04 0.03 0.13 -0.04 2.97 3.13 2kefA20 CYS 14 HB3 -0.02 -0.02 -0.01 -0.04 2.97 2.88 2kefA20 HIS 15 H -0.29 -0.01 -0.55 -0.55 8.41 7.02 2kefA20 HIS 15 HA -0.01 -0.04 0.18 -0.75 4.63 4.00 2kefA20 HIS 15 HB2 -0.02 0.23 0.20 -0.04 3.26 3.64 2kefA20 HIS 15 HB3 -0.01 -0.04 0.11 -0.04 3.20 3.22 2kefA20 HIS 15 HD2 -0.02 0.06 -0.32 -0.04 6.97 6.65 2kefA20 HIS 15 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.68 2kefA20 ARG 16 H -0.01 0.03 -0.29 -0.55 8.46 7.63 2kefA20 ARG 16 HA 0.02 0.08 0.57 -0.75 4.34 4.26 2kefA20 ARG 16 HB2 -0.01 0.27 -0.39 -0.04 1.90 1.73 2kefA20 ARG 16 HB3 -0.02 -0.18 0.11 -0.04 1.80 1.67 2kefA20 ARG 16 HG2 0.00 0.14 0.04 -0.04 1.67 1.81 2kefA20 ARG 16 HG3 -0.04 -0.04 -0.13 -0.04 1.67 1.43 2kefA20 ARG 16 HD2 0.02 0.08 -0.28 -0.04 3.22 3.01 2kefA20 ARG 16 HD3 0.01 -0.07 -0.42 -0.04 3.22 2.70 2kefA20 SER 17 H 0.02 0.18 -0.02 -0.55 8.46 8.10 2kefA20 SER 17 HA 0.01 0.08 0.33 -0.75 4.49 4.15 2kefA20 SER 17 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 2kefA20 SER 17 HB3 0.02 -0.07 0.10 -0.04 3.93 3.94 2kefA20 LYS 18 H 0.02 0.02 -0.10 -0.55 8.42 7.81 2kefA20 LYS 18 HA 0.03 0.06 0.33 -0.75 4.32 3.98 2kefA20 LYS 18 HB2 0.03 0.00 0.10 -0.04 1.87 1.96 2kefA20 LYS 18 HB3 0.03 -0.10 0.10 -0.04 1.79 1.79 2kefA20 LYS 18 HG2 0.06 0.07 -0.01 -0.04 1.46 1.55 2kefA20 LYS 18 HG3 0.05 0.03 -0.11 -0.04 1.46 1.39 2kefA20 LYS 18 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2kefA20 LYS 18 HD3 0.03 -0.02 0.02 -0.04 1.68 1.66 2kefA20 LYS 18 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 2kefA20 LYS 18 HE3 0.04 -0.02 0.02 -0.04 2.99 2.98 2kefA20 CYS 19 H 0.05 0.06 -0.13 -0.55 8.50 7.93 2kefA20 CYS 19 HA 0.07 0.17 0.49 -0.75 4.58 4.56 2kefA20 CYS 19 HB2 0.10 0.05 -0.47 -0.04 2.97 2.61 2kefA20 CYS 19 HB3 0.25 -0.06 -0.04 -0.04 2.97 3.08 2kefA20 GLY 20 H -0.05 0.62 0.33 -0.55 8.43 8.79 2kefA20 GLY 20 HA2 -0.41 0.17 0.83 -0.51 4.01 4.09 2kefA20 GLY 20 HA3 -0.19 0.07 0.29 -0.51 4.01 3.67 2kefA20 MET 21 H -0.55 0.17 0.14 -0.55 8.47 7.68 2kefA20 MET 21 HA -0.42 0.30 0.88 -0.75 4.52 4.53 2kefA20 MET 21 HB2 -0.76 -0.04 -0.09 -0.04 2.15 1.21 2kefA20 MET 21 HB3 -0.26 -0.01 0.06 -0.04 2.03 1.78 2kefA20 MET 21 HG2 -0.09 0.08 -0.33 -0.04 2.63 2.25 2kefA20 MET 21 HG3 -0.02 -0.13 -0.43 -0.04 2.56 1.95 2kefA20 MET 21 HE3 -0.03 -0.01 -0.13 -0.04 2.10 1.89 2kefA20 CYS 22 H -0.11 0.67 0.32 -0.55 8.50 8.84 2kefA20 CYS 22 HA -0.05 0.16 0.83 -0.75 4.58 4.76 2kefA20 CYS 22 HB2 -0.04 0.02 -0.13 -0.04 2.97 2.78 2kefA20 CYS 22 HB3 -0.03 0.00 0.05 -0.04 2.97 2.95 2kefA20 CYS 23 H -0.01 0.16 0.16 -0.55 8.50 8.26 2kefA20 CYS 23 HA 0.01 0.37 1.00 -0.75 4.58 5.21 2kefA20 CYS 23 HB2 0.01 0.01 0.03 -0.04 2.97 2.97 2kefA20 CYS 23 HB3 0.02 -0.03 -0.08 -0.04 2.97 2.83 2kefA20 LYS 24 H 0.03 0.47 0.29 -0.55 8.42 8.66 2kefA20 LYS 24 HA 0.00 0.11 0.41 -0.75 4.32 4.08 2kefA20 LYS 24 HB2 0.05 -0.05 0.30 -0.04 1.87 2.14 2kefA20 LYS 24 HB3 0.05 -0.00 0.08 -0.04 1.79 1.87 2kefA20 LYS 24 HG2 -0.03 0.04 0.07 -0.04 1.46 1.49 2kefA20 LYS 24 HG3 -0.02 0.01 0.15 -0.04 1.46 1.57 2kefA20 LYS 24 HD2 0.04 -0.01 0.08 -0.04 1.69 1.76 2kefA20 LYS 24 HD3 -0.03 0.05 0.03 -0.04 1.68 1.69 2kefA20 LYS 24 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2kefA20 LYS 24 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2kefA20 THR 25 H 0.02 -0.07 -0.62 -0.55 8.28 7.07 2kefA20 THR 25 HA 0.02 0.02 0.10 -0.75 4.39 3.77 2kefA20 THR 25 HB 0.01 -0.00 -0.11 -0.04 4.32 4.17 2kefA20 THR 25 HG23 0.00 0.02 -0.17 -0.04 1.22 1.03