============================================================================= 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 7.889 6.472 -1.781 -99.200 -91.000 PHE 4 1.000 5.370 4.732 -8.226 -99.200 -91.000 PHE 9 1.000 19.127 -9.560 -5.656 -99.200 -91.000 HIS 15 0.900 21.564 -8.164 -20.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA13 ASP 1 HA 0.01 -0.06 0.17 -0.75 4.63 4.00 2kefA13 ASP 1 HB2 0.03 0.00 0.01 -0.04 2.71 2.72 2kefA13 ASP 1 HB3 0.03 -0.04 -0.08 -0.04 2.70 2.58 2kefA13 THR 2 H 0.02 0.11 -0.04 -0.55 8.28 7.82 2kefA13 THR 2 HA 0.09 0.15 0.71 -0.75 4.39 4.59 2kefA13 THR 2 HB -0.02 -0.02 0.08 -0.04 4.32 4.31 2kefA13 THR 2 HG23 0.08 0.02 -0.07 -0.04 1.22 1.21 2kefA13 HIS 3 H 0.04 0.28 0.03 -0.55 8.41 8.22 2kefA13 HIS 3 HA -0.54 0.14 0.71 -0.75 4.63 4.19 2kefA13 HIS 3 HB2 -0.10 -0.08 -0.25 -0.04 3.26 2.79 2kefA13 HIS 3 HB3 -0.07 0.00 -0.09 -0.04 3.20 3.00 2kefA13 HIS 3 HD2 -0.05 0.01 -0.05 -0.04 6.97 6.83 2kefA13 HIS 3 HE1 -0.08 -0.02 0.04 -0.04 7.75 7.65 2kefA13 PHE 4 H -0.77 0.29 0.16 -0.55 8.34 7.47 2kefA13 PHE 4 HA -0.01 0.02 0.10 -0.75 4.62 3.98 2kefA13 PHE 4 HB2 -0.02 -0.01 0.01 -0.04 3.15 3.08 2kefA13 PHE 4 HB3 -0.00 0.12 0.14 -0.04 3.06 3.28 2kefA13 PHE 4 HD2 -0.02 0.11 -0.26 -0.04 7.28 7.06 2kefA13 PHE 4 HE2 -0.02 0.02 -0.09 -0.04 7.38 7.24 2kefA13 PHE 4 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 2kefA13 PRO 5 HA 0.18 0.10 0.34 -0.51 4.44 4.55 2kefA13 PRO 5 HB2 0.05 -0.18 -0.01 -0.04 2.28 2.09 2kefA13 PRO 5 HB3 0.05 0.17 -0.08 -0.04 2.02 2.12 2kefA13 PRO 5 HG2 0.04 -0.03 -0.02 -0.04 2.03 1.97 2kefA13 PRO 5 HG3 0.03 0.20 0.02 -0.04 2.03 2.24 2kefA13 PRO 5 HD2 0.02 0.10 0.31 -0.04 3.68 4.06 2kefA13 PRO 5 HD3 0.08 0.14 0.18 -0.04 3.65 4.01 2kefA13 ILE 6 H 0.07 0.11 0.26 -0.55 8.25 8.15 2kefA13 ILE 6 HA 0.06 0.17 0.68 -0.75 4.18 4.34 2kefA13 ILE 6 HB 0.07 0.05 -0.12 -0.04 1.89 1.85 2kefA13 ILE 6 HG12 0.17 0.04 -0.37 -0.04 1.49 1.28 2kefA13 ILE 6 HG13 0.11 -0.11 0.05 -0.04 1.21 1.22 2kefA13 ILE 6 HG23 0.10 0.04 -0.04 -0.04 0.93 0.98 2kefA13 ILE 6 HD13 0.12 0.06 -0.03 -0.04 0.88 0.99 2kefA13 CYS 7 H 0.03 0.22 0.14 -0.55 8.50 8.34 2kefA13 CYS 7 HA -0.00 0.32 0.99 -0.75 4.58 5.14 2kefA13 CYS 7 HB2 0.01 -0.04 0.04 -0.04 2.97 2.93 2kefA13 CYS 7 HB3 -0.01 0.04 -0.03 -0.04 2.97 2.93 2kefA13 ILE 8 H -0.02 0.65 0.33 -0.55 8.25 8.66 2kefA13 ILE 8 HA 0.03 0.10 0.59 -0.75 4.18 4.14 2kefA13 ILE 8 HB 0.08 -0.03 0.16 -0.04 1.89 2.06 2kefA13 ILE 8 HG12 0.04 -0.09 -0.32 -0.04 1.49 1.08 2kefA13 ILE 8 HG13 0.03 0.06 -0.14 -0.04 1.21 1.12 2kefA13 ILE 8 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 2kefA13 ILE 8 HD13 0.05 0.02 -0.06 -0.04 0.88 0.85 2kefA13 PHE 9 H 0.19 0.11 0.15 -0.55 8.34 8.24 2kefA13 PHE 9 HA 0.01 0.20 0.68 -0.75 4.62 4.76 2kefA13 PHE 9 HB2 0.01 -0.03 0.09 -0.04 3.15 3.17 2kefA13 PHE 9 HB3 0.01 0.02 -0.11 -0.04 3.06 2.94 2kefA13 PHE 9 HD2 0.00 -0.01 -0.18 -0.04 7.28 7.06 2kefA13 PHE 9 HE2 0.00 0.15 -0.17 -0.04 7.38 7.32 2kefA13 PHE 9 HZ 0.00 0.02 -0.03 -0.04 7.32 7.26 2kefA13 CYS 10 H 0.27 0.53 0.28 -0.55 8.50 9.02 2kefA13 CYS 10 HA 0.10 0.06 0.50 -0.75 4.58 4.49 2kefA13 CYS 10 HB2 0.04 -0.04 -0.21 -0.04 2.97 2.73 2kefA13 CYS 10 HB3 0.05 0.12 -0.01 -0.04 2.97 3.09 2kefA13 CYS 11 H 0.06 0.18 0.07 -0.55 8.50 8.26 2kefA13 CYS 11 HA 0.06 0.11 0.77 -0.75 4.58 4.77 2kefA13 CYS 11 HB2 0.03 -0.10 0.27 -0.04 2.97 3.13 2kefA13 CYS 11 HB3 0.02 0.17 0.25 -0.04 2.97 3.37 2kefA13 GLY 12 H 0.04 0.25 0.07 -0.55 8.43 8.23 2kefA13 GLY 12 HA2 0.02 -0.11 0.01 -0.51 4.01 3.42 2kefA13 GLY 12 HA3 0.02 0.20 0.92 -0.51 4.01 4.64 2kefA13 CYS 13 H 0.03 0.24 0.02 -0.55 8.50 8.24 2kefA13 CYS 13 HA 0.02 0.20 0.78 -0.75 4.58 4.82 2kefA13 CYS 13 HB2 0.01 -0.02 -0.02 -0.04 2.97 2.90 2kefA13 CYS 13 HB3 0.02 0.04 -0.30 -0.04 2.97 2.69 2kefA13 CYS 14 H 0.02 0.19 0.04 -0.55 8.50 8.20 2kefA13 CYS 14 HA 0.03 0.03 0.27 -0.75 4.58 4.16 2kefA13 CYS 14 HB2 0.01 0.03 0.12 -0.04 2.97 3.09 2kefA13 CYS 14 HB3 0.00 -0.00 -0.03 -0.04 2.97 2.89 2kefA13 HIS 15 H 0.10 -0.02 -0.56 -0.55 8.41 7.38 2kefA13 HIS 15 HA 0.00 -0.07 0.20 -0.75 4.63 4.01 2kefA13 HIS 15 HB2 -0.00 -0.06 -0.24 -0.04 3.26 2.92 2kefA13 HIS 15 HB3 -0.00 0.18 0.27 -0.04 3.20 3.60 2kefA13 HIS 15 HD2 0.00 -0.02 -0.03 -0.04 6.97 6.87 2kefA13 HIS 15 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 2kefA13 ARG 16 H 0.00 0.02 -0.26 -0.55 8.46 7.67 2kefA13 ARG 16 HA -0.09 0.04 0.41 -0.75 4.34 3.95 2kefA13 ARG 16 HB2 -0.00 0.31 -0.50 -0.04 1.90 1.67 2kefA13 ARG 16 HB3 0.01 -0.16 0.10 -0.04 1.80 1.71 2kefA13 ARG 16 HG2 0.03 -0.05 -0.26 -0.04 1.67 1.35 2kefA13 ARG 16 HG3 -0.01 -0.15 -0.07 -0.04 1.67 1.40 2kefA13 ARG 16 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 2kefA13 ARG 16 HD3 -0.04 0.12 0.17 -0.04 3.22 3.43 2kefA13 SER 17 H -0.07 0.17 0.02 -0.55 8.46 8.03 2kefA13 SER 17 HA -0.00 0.08 0.31 -0.75 4.49 4.13 2kefA13 SER 17 HB2 -0.02 0.00 0.09 -0.04 3.95 3.98 2kefA13 SER 17 HB3 -0.03 -0.06 0.10 -0.04 3.93 3.90 2kefA13 LYS 18 H -0.01 0.00 -0.16 -0.55 8.42 7.69 2kefA13 LYS 18 HA 0.01 0.07 0.34 -0.75 4.32 3.97 2kefA13 LYS 18 HB2 -0.00 -0.00 0.09 -0.04 1.87 1.92 2kefA13 LYS 18 HB3 0.01 -0.10 0.10 -0.04 1.79 1.76 2kefA13 LYS 18 HG2 0.03 0.08 -0.03 -0.04 1.46 1.51 2kefA13 LYS 18 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 2kefA13 LYS 18 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2kefA13 LYS 18 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2kefA13 LYS 18 HE2 -0.00 0.02 0.00 -0.04 2.99 2.96 2kefA13 LYS 18 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2kefA13 CYS 19 H 0.05 0.05 -0.12 -0.55 8.50 7.93 2kefA13 CYS 19 HA 0.11 0.16 0.48 -0.75 4.58 4.58 2kefA13 CYS 19 HB2 0.03 0.03 -0.48 -0.04 2.97 2.52 2kefA13 CYS 19 HB3 0.08 -0.06 -0.04 -0.04 2.97 2.91 2kefA13 GLY 20 H 0.13 0.61 0.34 -0.55 8.43 8.96 2kefA13 GLY 20 HA2 0.12 0.18 0.90 -0.51 4.01 4.70 2kefA13 GLY 20 HA3 -0.02 0.08 0.30 -0.51 4.01 3.86 2kefA13 MET 21 H -0.47 0.18 0.15 -0.55 8.47 7.79 2kefA13 MET 21 HA -0.46 0.33 1.01 -0.75 4.52 4.65 2kefA13 MET 21 HB2 -1.68 -0.05 -0.11 -0.04 2.15 0.27 2kefA13 MET 21 HB3 -0.49 -0.01 0.06 -0.04 2.03 1.55 2kefA13 MET 21 HG2 -0.21 0.12 -0.28 -0.04 2.63 2.22 2kefA13 MET 21 HG3 -0.27 -0.13 -0.42 -0.04 2.56 1.70 2kefA13 MET 21 HE3 -0.02 -0.00 -0.28 -0.04 2.10 1.76 2kefA13 CYS 22 H -0.13 0.66 0.32 -0.55 8.50 8.81 2kefA13 CYS 22 HA -0.07 0.12 0.68 -0.75 4.58 4.55 2kefA13 CYS 22 HB2 -0.04 -0.03 -0.17 -0.04 2.97 2.69 2kefA13 CYS 22 HB3 -0.03 0.01 0.05 -0.04 2.97 2.97 2kefA13 CYS 23 H -0.02 0.16 0.16 -0.55 8.50 8.25 2kefA13 CYS 23 HA 0.00 0.36 0.96 -0.75 4.58 5.15 2kefA13 CYS 23 HB2 -0.00 0.01 0.03 -0.04 2.97 2.97 2kefA13 CYS 23 HB3 0.01 -0.03 -0.09 -0.04 2.97 2.81 2kefA13 LYS 24 H 0.02 0.46 0.28 -0.55 8.42 8.63 2kefA13 LYS 24 HA 0.00 0.10 0.40 -0.75 4.32 4.06 2kefA13 LYS 24 HB2 0.04 -0.07 0.31 -0.04 1.87 2.11 2kefA13 LYS 24 HB3 0.03 0.02 0.07 -0.04 1.79 1.87 2kefA13 LYS 24 HG2 -0.03 0.02 0.07 -0.04 1.46 1.48 2kefA13 LYS 24 HG3 -0.03 0.02 0.14 -0.04 1.46 1.55 2kefA13 LYS 24 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 2kefA13 LYS 24 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 2kefA13 LYS 24 HE2 0.05 -0.07 0.09 -0.04 2.99 3.02 2kefA13 LYS 24 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 2kefA13 THR 25 H 0.01 -0.08 -0.63 -0.55 8.28 7.03 2kefA13 THR 25 HA 0.01 0.02 0.10 -0.75 4.39 3.76 2kefA13 THR 25 HB -0.00 0.00 -0.11 -0.04 4.32 4.16 2kefA13 THR 25 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.02