============================================================================= 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 10.833 5.673 -0.878 -99.200 -91.000 PHE 4 1.000 6.161 5.983 -7.422 -99.200 -91.000 PHE 9 1.000 19.035 -9.730 -5.530 -99.200 -91.000 HIS 15 0.900 19.360 -4.944 -20.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA19 ASP 1 HA 0.07 -0.04 0.18 -0.75 4.63 4.08 2kefA19 ASP 1 HB2 0.06 -0.02 -0.05 -0.04 2.71 2.66 2kefA19 ASP 1 HB3 0.04 -0.02 0.03 -0.04 2.70 2.72 2kefA19 THR 2 H 0.19 0.34 0.07 -0.55 8.28 8.33 2kefA19 THR 2 HA 0.19 0.03 0.47 -0.75 4.39 4.32 2kefA19 THR 2 HB 0.08 0.13 -0.19 -0.04 4.32 4.29 2kefA19 THR 2 HG23 0.07 -0.00 -0.11 -0.04 1.22 1.14 2kefA19 HIS 3 H -0.17 0.09 0.09 -0.55 8.41 7.88 2kefA19 HIS 3 HA -0.31 -0.01 0.40 -0.75 4.63 3.95 2kefA19 HIS 3 HB2 -0.08 -0.06 -0.05 -0.04 3.26 3.04 2kefA19 HIS 3 HB3 -0.03 0.16 0.07 -0.04 3.20 3.36 2kefA19 HIS 3 HD2 -0.12 0.01 -0.03 -0.04 6.97 6.78 2kefA19 HIS 3 HE1 -0.01 -0.04 -0.00 -0.04 7.75 7.65 2kefA19 PHE 4 H -0.79 0.12 0.09 -0.55 8.34 7.21 2kefA19 PHE 4 HA -0.13 0.19 0.52 -0.75 4.62 4.44 2kefA19 PHE 4 HB2 -0.03 0.01 -0.03 -0.04 3.15 3.05 2kefA19 PHE 4 HB3 -0.03 0.09 -0.18 -0.04 3.06 2.90 2kefA19 PHE 4 HD2 0.00 0.08 -0.37 -0.04 7.28 6.95 2kefA19 PHE 4 HE2 0.01 0.04 -0.15 -0.04 7.38 7.25 2kefA19 PHE 4 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 2kefA19 PRO 5 HA 0.14 0.10 0.32 -0.51 4.44 4.49 2kefA19 PRO 5 HB2 0.00 -0.18 -0.01 -0.04 2.28 2.06 2kefA19 PRO 5 HB3 0.04 0.29 -0.08 -0.04 2.02 2.23 2kefA19 PRO 5 HG2 -0.00 -0.02 -0.03 -0.04 2.03 1.93 2kefA19 PRO 5 HG3 0.02 0.08 0.01 -0.04 2.03 2.10 2kefA19 PRO 5 HD2 0.02 0.09 0.28 -0.04 3.68 4.04 2kefA19 PRO 5 HD3 0.09 0.12 0.17 -0.04 3.65 3.99 2kefA19 ILE 6 H 0.00 0.09 0.28 -0.55 8.25 8.07 2kefA19 ILE 6 HA -0.09 0.15 0.71 -0.75 4.18 4.19 2kefA19 ILE 6 HB -0.02 0.01 -0.05 -0.04 1.89 1.78 2kefA19 ILE 6 HG12 0.02 0.14 -0.17 -0.04 1.49 1.44 2kefA19 ILE 6 HG13 0.03 -0.17 0.06 -0.04 1.21 1.09 2kefA19 ILE 6 HG23 -0.20 0.05 0.10 -0.04 0.93 0.84 2kefA19 ILE 6 HD13 0.06 0.07 0.02 -0.04 0.88 0.98 2kefA19 CYS 7 H -0.03 0.22 0.17 -0.55 8.50 8.31 2kefA19 CYS 7 HA -0.03 0.32 1.05 -0.75 4.58 5.18 2kefA19 CYS 7 HB2 -0.02 -0.05 0.03 -0.04 2.97 2.89 2kefA19 CYS 7 HB3 -0.01 0.02 -0.05 -0.04 2.97 2.89 2kefA19 ILE 8 H -0.02 0.66 0.34 -0.55 8.25 8.67 2kefA19 ILE 8 HA 0.06 0.09 0.63 -0.75 4.18 4.21 2kefA19 ILE 8 HB 0.07 -0.01 0.15 -0.04 1.89 2.05 2kefA19 ILE 8 HG12 0.01 -0.04 -0.24 -0.04 1.49 1.18 2kefA19 ILE 8 HG13 0.01 0.02 -0.09 -0.04 1.21 1.11 2kefA19 ILE 8 HG23 0.04 0.00 -0.08 -0.04 0.93 0.85 2kefA19 ILE 8 HD13 0.03 0.03 -0.05 -0.04 0.88 0.84 2kefA19 PHE 9 H 0.22 0.11 0.15 -0.55 8.34 8.27 2kefA19 PHE 9 HA -0.00 0.16 0.55 -0.75 4.62 4.56 2kefA19 PHE 9 HB2 0.00 -0.03 0.10 -0.04 3.15 3.18 2kefA19 PHE 9 HB3 -0.00 0.03 -0.11 -0.04 3.06 2.93 2kefA19 PHE 9 HD2 -0.00 -0.02 -0.16 -0.04 7.28 7.07 2kefA19 PHE 9 HE2 0.00 0.10 -0.14 -0.04 7.38 7.30 2kefA19 PHE 9 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 2kefA19 CYS 10 H 0.02 0.52 0.28 -0.55 8.50 8.78 2kefA19 CYS 10 HA 0.08 0.06 0.51 -0.75 4.58 4.48 2kefA19 CYS 10 HB2 0.00 -0.03 -0.20 -0.04 2.97 2.70 2kefA19 CYS 10 HB3 0.02 0.13 -0.02 -0.04 2.97 3.06 2kefA19 CYS 11 H 0.05 0.17 0.08 -0.55 8.50 8.25 2kefA19 CYS 11 HA 0.05 0.11 0.81 -0.75 4.58 4.80 2kefA19 CYS 11 HB2 0.04 -0.10 0.27 -0.04 2.97 3.14 2kefA19 CYS 11 HB3 0.03 0.14 0.25 -0.04 2.97 3.36 2kefA19 GLY 12 H 0.01 0.23 0.09 -0.55 8.43 8.22 2kefA19 GLY 12 HA2 0.02 -0.08 0.09 -0.51 4.01 3.53 2kefA19 GLY 12 HA3 0.01 0.18 0.95 -0.51 4.01 4.64 2kefA19 CYS 13 H -0.01 0.28 0.09 -0.55 8.50 8.31 2kefA19 CYS 13 HA -0.03 0.19 0.76 -0.75 4.58 4.75 2kefA19 CYS 13 HB2 -0.06 -0.03 0.00 -0.04 2.97 2.85 2kefA19 CYS 13 HB3 -0.03 0.06 -0.29 -0.04 2.97 2.67 2kefA19 CYS 14 H -0.12 0.20 0.05 -0.55 8.50 8.09 2kefA19 CYS 14 HA -0.36 0.04 0.28 -0.75 4.58 3.78 2kefA19 CYS 14 HB2 -0.16 0.03 0.13 -0.04 2.97 2.93 2kefA19 CYS 14 HB3 -0.13 -0.01 -0.01 -0.04 2.97 2.77 2kefA19 HIS 15 H -0.08 -0.01 -0.55 -0.55 8.41 7.23 2kefA19 HIS 15 HA -0.01 -0.04 0.18 -0.75 4.63 4.00 2kefA19 HIS 15 HB2 -0.02 0.23 0.20 -0.04 3.26 3.63 2kefA19 HIS 15 HB3 -0.01 -0.04 0.11 -0.04 3.20 3.22 2kefA19 HIS 15 HD2 -0.01 0.03 -0.08 -0.04 6.97 6.86 2kefA19 HIS 15 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 2kefA19 ARG 16 H 0.04 0.03 -0.29 -0.55 8.46 7.68 2kefA19 ARG 16 HA 0.03 0.08 0.58 -0.75 4.34 4.27 2kefA19 ARG 16 HB2 -0.03 0.27 -0.39 -0.04 1.90 1.71 2kefA19 ARG 16 HB3 -0.02 -0.17 0.11 -0.04 1.80 1.67 2kefA19 ARG 16 HG2 -0.00 0.14 0.04 -0.04 1.67 1.80 2kefA19 ARG 16 HG3 -0.05 -0.04 -0.13 -0.04 1.67 1.42 2kefA19 ARG 16 HD2 0.02 0.09 -0.28 -0.04 3.22 3.00 2kefA19 ARG 16 HD3 0.02 -0.07 -0.42 -0.04 3.22 2.70 2kefA19 SER 17 H 0.03 0.18 -0.02 -0.55 8.46 8.10 2kefA19 SER 17 HA 0.02 0.08 0.33 -0.75 4.49 4.17 2kefA19 SER 17 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 2kefA19 SER 17 HB3 0.02 -0.07 0.10 -0.04 3.93 3.94 2kefA19 LYS 18 H 0.02 0.02 -0.09 -0.55 8.42 7.81 2kefA19 LYS 18 HA 0.03 0.06 0.33 -0.75 4.32 3.98 2kefA19 LYS 18 HB2 0.03 0.00 0.10 -0.04 1.87 1.96 2kefA19 LYS 18 HB3 0.03 -0.10 0.11 -0.04 1.79 1.79 2kefA19 LYS 18 HG2 0.06 0.07 0.00 -0.04 1.46 1.55 2kefA19 LYS 18 HG3 0.05 0.04 -0.13 -0.04 1.46 1.37 2kefA19 LYS 18 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 2kefA19 LYS 18 HD3 0.04 0.02 -0.00 -0.04 1.68 1.69 2kefA19 LYS 18 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2kefA19 LYS 18 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2kefA19 CYS 19 H 0.05 0.06 -0.13 -0.55 8.50 7.93 2kefA19 CYS 19 HA 0.08 0.17 0.49 -0.75 4.58 4.56 2kefA19 CYS 19 HB2 0.10 0.05 -0.47 -0.04 2.97 2.61 2kefA19 CYS 19 HB3 0.25 -0.06 -0.04 -0.04 2.97 3.08 2kefA19 GLY 20 H -0.04 0.62 0.33 -0.55 8.43 8.79 2kefA19 GLY 20 HA2 -0.40 0.17 0.83 -0.51 4.01 4.10 2kefA19 GLY 20 HA3 -0.20 0.07 0.29 -0.51 4.01 3.66 2kefA19 MET 21 H -0.56 0.17 0.14 -0.55 8.47 7.67 2kefA19 MET 21 HA -0.44 0.30 0.89 -0.75 4.52 4.52 2kefA19 MET 21 HB2 -0.80 -0.04 -0.08 -0.04 2.15 1.18 2kefA19 MET 21 HB3 -0.28 -0.01 0.06 -0.04 2.03 1.76 2kefA19 MET 21 HG2 -0.12 0.18 -0.26 -0.04 2.63 2.39 2kefA19 MET 21 HG3 -0.01 -0.07 -0.30 -0.04 2.56 2.14 2kefA19 MET 21 HE3 0.05 0.01 -0.10 -0.04 2.10 2.03 2kefA19 CYS 22 H -0.13 0.68 0.33 -0.55 8.50 8.82 2kefA19 CYS 22 HA -0.10 0.15 0.84 -0.75 4.58 4.72 2kefA19 CYS 22 HB2 -0.08 0.02 -0.13 -0.04 2.97 2.74 2kefA19 CYS 22 HB3 -0.10 -0.00 0.05 -0.04 2.97 2.88 2kefA19 CYS 23 H -0.06 0.15 0.16 -0.55 8.50 8.21 2kefA19 CYS 23 HA -0.04 0.38 1.01 -0.75 4.58 5.18 2kefA19 CYS 23 HB2 -0.03 -0.00 0.03 -0.04 2.97 2.92 2kefA19 CYS 23 HB3 -0.03 -0.03 -0.08 -0.04 2.97 2.80 2kefA19 LYS 24 H -0.02 0.48 0.30 -0.55 8.42 8.62 2kefA19 LYS 24 HA -0.03 0.08 0.40 -0.75 4.32 4.02 2kefA19 LYS 24 HB2 -0.00 -0.05 0.30 -0.04 1.87 2.08 2kefA19 LYS 24 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 2kefA19 LYS 24 HG2 -0.06 0.02 0.04 -0.04 1.46 1.42 2kefA19 LYS 24 HG3 -0.05 0.01 0.15 -0.04 1.46 1.53 2kefA19 LYS 24 HD2 -0.01 0.01 0.06 -0.04 1.69 1.71 2kefA19 LYS 24 HD3 -0.06 0.03 0.01 -0.04 1.68 1.62 2kefA19 LYS 24 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 2kefA19 LYS 24 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.91 2kefA19 THR 25 H -0.02 -0.10 -0.62 -0.55 8.28 6.99 2kefA19 THR 25 HA -0.01 0.02 0.10 -0.75 4.39 3.74 2kefA19 THR 25 HB -0.03 -0.00 -0.11 -0.04 4.32 4.14 2kefA19 THR 25 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.99