============================================================================= 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 5.199 6.780 -2.464 -99.200 -91.000 PHE 4 1.000 5.068 4.001 -8.866 -99.200 -91.000 PHE 9 1.000 19.063 -9.782 -5.406 -99.200 -91.000 HIS 15 0.900 19.206 -5.012 -20.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA17 ASP 1 HA -0.06 -0.03 0.17 -0.75 4.63 3.95 2kefA17 ASP 1 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.68 2kefA17 ASP 1 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 2kefA17 THR 2 H 0.02 0.19 0.07 -0.55 8.28 8.01 2kefA17 THR 2 HA -0.06 0.06 0.78 -0.75 4.39 4.41 2kefA17 THR 2 HB 0.07 0.10 -0.02 -0.04 4.32 4.43 2kefA17 THR 2 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.16 2kefA17 HIS 3 H -0.06 0.09 0.15 -0.55 8.41 8.04 2kefA17 HIS 3 HA -0.28 0.10 0.44 -0.75 4.63 4.14 2kefA17 HIS 3 HB2 -0.08 -0.03 0.10 -0.04 3.26 3.21 2kefA17 HIS 3 HB3 -0.21 0.05 0.08 -0.04 3.20 3.08 2kefA17 HIS 3 HD2 -0.26 0.03 -0.06 -0.04 6.97 6.63 2kefA17 HIS 3 HE1 -0.06 -0.03 0.00 -0.04 7.75 7.63 2kefA17 PHE 4 H -0.66 0.20 0.18 -0.55 8.34 7.51 2kefA17 PHE 4 HA 0.04 0.13 0.43 -0.75 4.62 4.46 2kefA17 PHE 4 HB2 0.01 -0.04 0.01 -0.04 3.15 3.09 2kefA17 PHE 4 HB3 0.03 0.07 -0.09 -0.04 3.06 3.02 2kefA17 PHE 4 HD2 0.03 0.11 -0.20 -0.04 7.28 7.18 2kefA17 PHE 4 HE2 0.03 0.03 -0.02 -0.04 7.38 7.37 2kefA17 PHE 4 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 2kefA17 PRO 5 HA 0.20 0.10 0.34 -0.51 4.44 4.57 2kefA17 PRO 5 HB2 0.05 -0.13 -0.01 -0.04 2.28 2.15 2kefA17 PRO 5 HB3 0.07 0.04 -0.08 -0.04 2.02 2.02 2kefA17 PRO 5 HG2 0.04 0.03 -0.03 -0.04 2.03 2.02 2kefA17 PRO 5 HG3 0.04 0.08 0.01 -0.04 2.03 2.12 2kefA17 PRO 5 HD2 0.03 0.13 0.29 -0.04 3.68 4.09 2kefA17 PRO 5 HD3 0.09 0.12 0.18 -0.04 3.65 3.99 2kefA17 ILE 6 H 0.07 0.08 0.26 -0.55 8.25 8.12 2kefA17 ILE 6 HA 0.05 0.17 0.69 -0.75 4.18 4.33 2kefA17 ILE 6 HB 0.05 0.02 -0.11 -0.04 1.89 1.82 2kefA17 ILE 6 HG12 0.17 0.15 -0.21 -0.04 1.49 1.56 2kefA17 ILE 6 HG13 0.10 -0.16 0.04 -0.04 1.21 1.15 2kefA17 ILE 6 HG23 0.06 0.04 0.01 -0.04 0.93 1.00 2kefA17 ILE 6 HD13 0.11 0.03 -0.10 -0.04 0.88 0.88 2kefA17 CYS 7 H 0.02 0.22 0.14 -0.55 8.50 8.34 2kefA17 CYS 7 HA -0.00 0.32 0.98 -0.75 4.58 5.11 2kefA17 CYS 7 HB2 0.00 -0.04 0.04 -0.04 2.97 2.93 2kefA17 CYS 7 HB3 -0.00 0.04 -0.02 -0.04 2.97 2.94 2kefA17 ILE 8 H -0.01 0.66 0.33 -0.55 8.25 8.67 2kefA17 ILE 8 HA 0.05 0.07 0.53 -0.75 4.18 4.08 2kefA17 ILE 8 HB 0.08 0.01 0.14 -0.04 1.89 2.08 2kefA17 ILE 8 HG12 0.04 0.02 -0.14 -0.04 1.49 1.38 2kefA17 ILE 8 HG13 0.03 -0.14 -0.57 -0.04 1.21 0.49 2kefA17 ILE 8 HG23 0.05 0.00 0.02 -0.04 0.93 0.97 2kefA17 ILE 8 HD13 0.02 0.09 -0.14 -0.04 0.88 0.81 2kefA17 PHE 9 H 0.22 0.10 0.15 -0.55 8.34 8.26 2kefA17 PHE 9 HA 0.00 0.17 0.55 -0.75 4.62 4.58 2kefA17 PHE 9 HB2 0.00 -0.03 0.10 -0.04 3.15 3.18 2kefA17 PHE 9 HB3 0.00 0.03 -0.11 -0.04 3.06 2.94 2kefA17 PHE 9 HD2 0.00 -0.02 -0.14 -0.04 7.28 7.08 2kefA17 PHE 9 HE2 0.00 0.11 -0.15 -0.04 7.38 7.29 2kefA17 PHE 9 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 2kefA17 CYS 10 H 0.12 0.48 0.28 -0.55 8.50 8.83 2kefA17 CYS 10 HA 0.09 0.05 0.48 -0.75 4.58 4.45 2kefA17 CYS 10 HB2 0.01 -0.04 -0.20 -0.04 2.97 2.71 2kefA17 CYS 10 HB3 0.03 0.13 0.01 -0.04 2.97 3.09 2kefA17 CYS 11 H 0.05 0.18 0.07 -0.55 8.50 8.26 2kefA17 CYS 11 HA 0.06 0.11 0.79 -0.75 4.58 4.78 2kefA17 CYS 11 HB2 0.04 -0.10 0.26 -0.04 2.97 3.13 2kefA17 CYS 11 HB3 0.03 0.16 0.25 -0.04 2.97 3.38 2kefA17 GLY 12 H 0.02 0.22 0.05 -0.55 8.43 8.18 2kefA17 GLY 12 HA2 0.02 -0.11 -0.06 -0.51 4.01 3.35 2kefA17 GLY 12 HA3 0.02 0.20 0.91 -0.51 4.01 4.63 2kefA17 CYS 13 H -0.01 0.23 0.04 -0.55 8.50 8.21 2kefA17 CYS 13 HA -0.04 0.22 0.82 -0.75 4.58 4.83 2kefA17 CYS 13 HB2 -0.05 -0.02 -0.03 -0.04 2.97 2.82 2kefA17 CYS 13 HB3 -0.02 0.05 -0.23 -0.04 2.97 2.73 2kefA17 CYS 14 H -0.12 0.20 0.04 -0.55 8.50 8.07 2kefA17 CYS 14 HA -0.36 0.05 0.27 -0.75 4.58 3.78 2kefA17 CYS 14 HB2 -0.14 0.04 0.11 -0.04 2.97 2.94 2kefA17 CYS 14 HB3 -0.12 -0.00 -0.03 -0.04 2.97 2.78 2kefA17 HIS 15 H -0.14 -0.00 -0.56 -0.55 8.41 7.16 2kefA17 HIS 15 HA -0.01 -0.04 0.17 -0.75 4.63 4.00 2kefA17 HIS 15 HB2 -0.01 0.22 0.18 -0.04 3.26 3.62 2kefA17 HIS 15 HB3 -0.01 -0.04 0.10 -0.04 3.20 3.22 2kefA17 HIS 15 HD2 -0.01 0.04 -0.10 -0.04 6.97 6.86 2kefA17 HIS 15 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 2kefA17 ARG 16 H 0.04 0.03 -0.33 -0.55 8.46 7.64 2kefA17 ARG 16 HA 0.03 0.10 0.59 -0.75 4.34 4.30 2kefA17 ARG 16 HB2 -0.01 0.26 -0.39 -0.04 1.90 1.72 2kefA17 ARG 16 HB3 -0.00 -0.18 0.12 -0.04 1.80 1.70 2kefA17 ARG 16 HG2 0.02 -0.19 -0.23 -0.04 1.67 1.22 2kefA17 ARG 16 HG3 0.02 0.01 0.03 -0.04 1.67 1.69 2kefA17 ARG 16 HD2 -0.04 0.09 -0.11 -0.04 3.22 3.12 2kefA17 ARG 16 HD3 -0.03 -0.06 -0.08 -0.04 3.22 3.00 2kefA17 SER 17 H 0.03 0.19 -0.04 -0.55 8.46 8.10 2kefA17 SER 17 HA 0.03 0.07 0.29 -0.75 4.49 4.13 2kefA17 SER 17 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 2kefA17 SER 17 HB3 0.02 -0.05 0.07 -0.04 3.93 3.93 2kefA17 LYS 18 H 0.03 0.00 -0.21 -0.55 8.42 7.69 2kefA17 LYS 18 HA 0.03 0.06 0.33 -0.75 4.32 3.99 2kefA17 LYS 18 HB2 0.03 -0.00 0.09 -0.04 1.87 1.94 2kefA17 LYS 18 HB3 0.04 -0.10 0.10 -0.04 1.79 1.79 2kefA17 LYS 18 HG2 0.06 0.07 0.01 -0.04 1.46 1.55 2kefA17 LYS 18 HG3 0.04 0.04 -0.13 -0.04 1.46 1.37 2kefA17 LYS 18 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 2kefA17 LYS 18 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 2kefA17 LYS 18 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2kefA17 LYS 18 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2kefA17 CYS 19 H 0.06 0.06 -0.10 -0.55 8.50 7.97 2kefA17 CYS 19 HA 0.10 0.15 0.50 -0.75 4.58 4.58 2kefA17 CYS 19 HB2 0.09 0.06 -0.47 -0.04 2.97 2.61 2kefA17 CYS 19 HB3 0.21 -0.06 -0.04 -0.04 2.97 3.05 2kefA17 GLY 20 H 0.02 0.62 0.35 -0.55 8.43 8.88 2kefA17 GLY 20 HA2 -0.25 0.17 0.82 -0.51 4.01 4.24 2kefA17 GLY 20 HA3 -0.14 0.07 0.29 -0.51 4.01 3.72 2kefA17 MET 21 H -0.55 0.18 0.14 -0.55 8.47 7.69 2kefA17 MET 21 HA -0.43 0.32 0.92 -0.75 4.52 4.57 2kefA17 MET 21 HB2 -1.17 -0.05 -0.10 -0.04 2.15 0.80 2kefA17 MET 21 HB3 -0.37 -0.00 0.06 -0.04 2.03 1.68 2kefA17 MET 21 HG2 -0.14 0.12 -0.30 -0.04 2.63 2.27 2kefA17 MET 21 HG3 -0.08 -0.12 -0.35 -0.04 2.56 1.97 2kefA17 MET 21 HE3 0.10 0.00 -0.07 -0.04 2.10 2.09 2kefA17 CYS 22 H -0.13 0.66 0.31 -0.55 8.50 8.79 2kefA17 CYS 22 HA -0.08 0.13 0.67 -0.75 4.58 4.54 2kefA17 CYS 22 HB2 -0.09 -0.03 -0.19 -0.04 2.97 2.62 2kefA17 CYS 22 HB3 -0.07 0.01 0.05 -0.04 2.97 2.92 2kefA17 CYS 23 H -0.04 0.17 0.15 -0.55 8.50 8.23 2kefA17 CYS 23 HA -0.01 0.37 0.94 -0.75 4.58 5.12 2kefA17 CYS 23 HB2 -0.01 0.02 0.03 -0.04 2.97 2.97 2kefA17 CYS 23 HB3 0.00 -0.04 -0.09 -0.04 2.97 2.80 2kefA17 LYS 24 H 0.01 0.46 0.28 -0.55 8.42 8.62 2kefA17 LYS 24 HA -0.02 0.11 0.39 -0.75 4.32 4.06 2kefA17 LYS 24 HB2 0.04 -0.05 0.30 -0.04 1.87 2.12 2kefA17 LYS 24 HB3 0.05 -0.04 0.07 -0.04 1.79 1.82 2kefA17 LYS 24 HG2 -0.02 0.02 0.12 -0.04 1.46 1.53 2kefA17 LYS 24 HG3 -0.02 0.05 0.09 -0.04 1.46 1.54 2kefA17 LYS 24 HD2 0.02 -0.07 0.04 -0.04 1.69 1.65 2kefA17 LYS 24 HD3 -0.11 0.04 0.02 -0.04 1.68 1.59 2kefA17 LYS 24 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 2kefA17 LYS 24 HE3 0.05 -0.06 0.06 -0.04 2.99 3.01 2kefA17 THR 25 H 0.01 -0.05 -0.64 -0.55 8.28 7.05 2kefA17 THR 25 HA 0.01 0.02 0.09 -0.75 4.39 3.76 2kefA17 THR 25 HB -0.02 0.00 -0.11 -0.04 4.32 4.15 2kefA17 THR 25 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.00