============================================================================= 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 9.647 9.859 -3.502 -99.200 -91.000 PHE 4 1.000 6.326 6.361 -7.685 -99.200 -91.000 PHE 9 1.000 19.148 -9.594 -5.610 -99.200 -91.000 HIS 15 0.900 21.389 -8.011 -20.854 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA11 ASP 1 HA 0.00 -0.10 0.18 -0.75 4.63 3.96 2kefA11 ASP 1 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.68 2kefA11 ASP 1 HB3 -0.01 0.12 -0.05 -0.04 2.70 2.73 2kefA11 THR 2 H 0.00 -0.00 0.08 -0.55 8.28 7.81 2kefA11 THR 2 HA 0.00 0.04 0.37 -0.75 4.39 4.05 2kefA11 THR 2 HB -0.02 -0.02 0.12 -0.04 4.32 4.36 2kefA11 THR 2 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 2kefA11 HIS 3 H -0.23 0.21 0.20 -0.55 8.41 8.04 2kefA11 HIS 3 HA -0.28 0.02 0.62 -0.75 4.63 4.23 2kefA11 HIS 3 HB2 -0.61 -0.06 0.08 -0.04 3.26 2.64 2kefA11 HIS 3 HB3 -0.24 0.18 -0.15 -0.04 3.20 2.94 2kefA11 HIS 3 HD2 -0.08 0.09 -0.02 -0.04 6.97 6.92 2kefA11 HIS 3 HE1 -0.03 -0.06 0.00 -0.04 7.75 7.62 2kefA11 PHE 4 H -0.56 0.06 0.09 -0.55 8.34 7.37 2kefA11 PHE 4 HA -0.04 -0.02 0.07 -0.75 4.62 3.88 2kefA11 PHE 4 HB2 0.01 0.01 0.05 -0.04 3.15 3.18 2kefA11 PHE 4 HB3 0.01 -0.03 0.07 -0.04 3.06 3.07 2kefA11 PHE 4 HD2 0.05 0.04 -0.14 -0.04 7.28 7.19 2kefA11 PHE 4 HE2 0.04 0.01 -0.01 -0.04 7.38 7.38 2kefA11 PHE 4 HZ 0.03 0.00 -0.00 -0.04 7.32 7.31 2kefA11 PRO 5 HA 0.18 0.03 0.34 -0.51 4.44 4.48 2kefA11 PRO 5 HB2 0.03 -0.20 0.01 -0.04 2.28 2.08 2kefA11 PRO 5 HB3 0.06 0.22 -0.07 -0.04 2.02 2.19 2kefA11 PRO 5 HG2 0.01 -0.02 -0.00 -0.04 2.03 1.98 2kefA11 PRO 5 HG3 0.04 0.13 0.03 -0.04 2.03 2.18 2kefA11 PRO 5 HD2 0.03 0.13 0.31 -0.04 3.68 4.11 2kefA11 PRO 5 HD3 0.14 0.11 0.17 -0.04 3.65 4.03 2kefA11 ILE 6 H 0.05 0.09 0.26 -0.55 8.25 8.10 2kefA11 ILE 6 HA -0.00 0.20 0.67 -0.75 4.18 4.29 2kefA11 ILE 6 HB 0.03 0.06 -0.13 -0.04 1.89 1.81 2kefA11 ILE 6 HG12 0.10 -0.02 -0.48 -0.04 1.49 1.06 2kefA11 ILE 6 HG13 0.07 -0.07 -0.00 -0.04 1.21 1.17 2kefA11 ILE 6 HG23 -0.01 0.07 -0.05 -0.04 0.93 0.90 2kefA11 ILE 6 HD13 0.07 0.02 -0.11 -0.04 0.88 0.82 2kefA11 CYS 7 H 0.00 0.22 0.15 -0.55 8.50 8.33 2kefA11 CYS 7 HA -0.01 0.32 1.04 -0.75 4.58 5.18 2kefA11 CYS 7 HB2 -0.01 -0.04 0.02 -0.04 2.97 2.91 2kefA11 CYS 7 HB3 -0.00 0.03 -0.06 -0.04 2.97 2.89 2kefA11 ILE 8 H -0.01 0.66 0.33 -0.55 8.25 8.68 2kefA11 ILE 8 HA 0.07 0.10 0.62 -0.75 4.18 4.22 2kefA11 ILE 8 HB 0.08 0.01 0.13 -0.04 1.89 2.06 2kefA11 ILE 8 HG12 0.03 -0.07 -0.25 -0.04 1.49 1.15 2kefA11 ILE 8 HG13 0.02 0.04 -0.14 -0.04 1.21 1.10 2kefA11 ILE 8 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.81 2kefA11 ILE 8 HD13 0.04 0.00 -0.07 -0.04 0.88 0.81 2kefA11 PHE 9 H 0.22 0.11 0.15 -0.55 8.34 8.27 2kefA11 PHE 9 HA 0.00 0.18 0.60 -0.75 4.62 4.65 2kefA11 PHE 9 HB2 0.00 -0.03 0.09 -0.04 3.15 3.17 2kefA11 PHE 9 HB3 0.00 0.03 -0.11 -0.04 3.06 2.94 2kefA11 PHE 9 HD2 0.00 -0.01 -0.16 -0.04 7.28 7.06 2kefA11 PHE 9 HE2 -0.00 0.12 -0.15 -0.04 7.38 7.30 2kefA11 PHE 9 HZ -0.00 0.02 -0.03 -0.04 7.32 7.28 2kefA11 CYS 10 H 0.06 0.53 0.29 -0.55 8.50 8.83 2kefA11 CYS 10 HA 0.09 0.05 0.48 -0.75 4.58 4.45 2kefA11 CYS 10 HB2 0.02 -0.01 -0.21 -0.04 2.97 2.73 2kefA11 CYS 10 HB3 0.03 0.12 -0.01 -0.04 2.97 3.08 2kefA11 CYS 11 H 0.05 0.17 0.08 -0.55 8.50 8.25 2kefA11 CYS 11 HA 0.05 0.11 0.80 -0.75 4.58 4.78 2kefA11 CYS 11 HB2 0.03 -0.10 0.27 -0.04 2.97 3.13 2kefA11 CYS 11 HB3 0.03 0.16 0.25 -0.04 2.97 3.36 2kefA11 GLY 12 H 0.01 0.25 0.07 -0.55 8.43 8.21 2kefA11 GLY 12 HA2 0.01 -0.10 0.01 -0.51 4.01 3.41 2kefA11 GLY 12 HA3 0.01 0.20 0.92 -0.51 4.01 4.63 2kefA11 CYS 13 H -0.00 0.27 0.06 -0.55 8.50 8.28 2kefA11 CYS 13 HA 0.01 0.19 0.74 -0.75 4.58 4.77 2kefA11 CYS 13 HB2 -0.01 -0.02 -0.03 -0.04 2.97 2.86 2kefA11 CYS 13 HB3 -0.00 0.08 -0.26 -0.04 2.97 2.75 2kefA11 CYS 14 H 0.00 0.20 0.05 -0.55 8.50 8.21 2kefA11 CYS 14 HA 0.02 0.05 0.28 -0.75 4.58 4.17 2kefA11 CYS 14 HB2 -0.00 0.04 0.13 -0.04 2.97 3.09 2kefA11 CYS 14 HB3 -0.02 -0.02 -0.02 -0.04 2.97 2.87 2kefA11 HIS 15 H 0.08 -0.02 -0.58 -0.55 8.41 7.35 2kefA11 HIS 15 HA -0.01 -0.04 0.18 -0.75 4.63 4.00 2kefA11 HIS 15 HB2 -0.01 -0.07 -0.28 -0.04 3.26 2.87 2kefA11 HIS 15 HB3 -0.02 0.18 0.31 -0.04 3.20 3.63 2kefA11 HIS 15 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.86 2kefA11 HIS 15 HE1 -0.01 0.00 0.00 -0.04 7.75 7.71 2kefA11 ARG 16 H 0.01 0.01 -0.28 -0.55 8.46 7.65 2kefA11 ARG 16 HA -0.09 0.11 0.61 -0.75 4.34 4.22 2kefA11 ARG 16 HB2 -0.04 0.25 -0.36 -0.04 1.90 1.70 2kefA11 ARG 16 HB3 -0.03 -0.17 0.14 -0.04 1.80 1.70 2kefA11 ARG 16 HG2 -0.04 -0.08 -0.33 -0.04 1.67 1.18 2kefA11 ARG 16 HG3 -0.04 -0.11 -0.09 -0.04 1.67 1.39 2kefA11 ARG 16 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 2kefA11 ARG 16 HD3 -0.05 0.16 0.04 -0.04 3.22 3.33 2kefA11 SER 17 H -0.08 0.19 -0.04 -0.55 8.46 7.99 2kefA11 SER 17 HA -0.01 0.07 0.30 -0.75 4.49 4.10 2kefA11 SER 17 HB2 -0.03 0.00 0.08 -0.04 3.95 3.96 2kefA11 SER 17 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.89 2kefA11 LYS 18 H -0.02 0.01 -0.16 -0.55 8.42 7.70 2kefA11 LYS 18 HA 0.01 0.07 0.34 -0.75 4.32 3.98 2kefA11 LYS 18 HB2 -0.00 0.00 0.09 -0.04 1.87 1.92 2kefA11 LYS 18 HB3 0.00 -0.10 0.10 -0.04 1.79 1.76 2kefA11 LYS 18 HG2 0.04 0.06 -0.00 -0.04 1.46 1.52 2kefA11 LYS 18 HG3 0.03 0.05 -0.17 -0.04 1.46 1.33 2kefA11 LYS 18 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 2kefA11 LYS 18 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 2kefA11 LYS 18 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 2kefA11 LYS 18 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2kefA11 CYS 19 H 0.03 0.05 -0.12 -0.55 8.50 7.92 2kefA11 CYS 19 HA 0.08 0.16 0.49 -0.75 4.58 4.56 2kefA11 CYS 19 HB2 0.08 0.04 -0.47 -0.04 2.97 2.58 2kefA11 CYS 19 HB3 0.22 -0.06 -0.04 -0.04 2.97 3.05 2kefA11 GLY 20 H -0.03 0.61 0.34 -0.55 8.43 8.81 2kefA11 GLY 20 HA2 -0.35 0.17 0.81 -0.51 4.01 4.13 2kefA11 GLY 20 HA3 -0.19 0.07 0.30 -0.51 4.01 3.67 2kefA11 MET 21 H -0.60 0.17 0.14 -0.55 8.47 7.64 2kefA11 MET 21 HA -0.46 0.30 0.91 -0.75 4.52 4.52 2kefA11 MET 21 HB2 -0.93 -0.04 -0.09 -0.04 2.15 1.04 2kefA11 MET 21 HB3 -0.31 -0.00 0.06 -0.04 2.03 1.73 2kefA11 MET 21 HG2 -0.12 0.09 -0.31 -0.04 2.63 2.25 2kefA11 MET 21 HG3 -0.05 -0.12 -0.41 -0.04 2.56 1.94 2kefA11 MET 21 HE3 -0.05 -0.00 -0.15 -0.04 2.10 1.85 2kefA11 CYS 22 H -0.12 0.66 0.32 -0.55 8.50 8.81 2kefA11 CYS 22 HA -0.07 0.16 0.83 -0.75 4.58 4.75 2kefA11 CYS 22 HB2 -0.04 0.01 -0.13 -0.04 2.97 2.77 2kefA11 CYS 22 HB3 -0.04 0.00 0.04 -0.04 2.97 2.94 2kefA11 CYS 23 H -0.03 0.17 0.16 -0.55 8.50 8.25 2kefA11 CYS 23 HA -0.01 0.36 1.00 -0.75 4.58 5.18 2kefA11 CYS 23 HB2 -0.01 0.01 0.03 -0.04 2.97 2.96 2kefA11 CYS 23 HB3 -0.00 -0.03 -0.08 -0.04 2.97 2.82 2kefA11 LYS 24 H 0.01 0.47 0.29 -0.55 8.42 8.63 2kefA11 LYS 24 HA -0.00 0.09 0.41 -0.75 4.32 4.06 2kefA11 LYS 24 HB2 0.03 -0.08 0.30 -0.04 1.87 2.09 2kefA11 LYS 24 HB3 0.03 0.05 0.08 -0.04 1.79 1.91 2kefA11 LYS 24 HG2 -0.02 0.03 0.15 -0.04 1.46 1.58 2kefA11 LYS 24 HG3 -0.00 0.02 0.08 -0.04 1.46 1.52 2kefA11 LYS 24 HD2 -0.11 0.02 0.03 -0.04 1.69 1.59 2kefA11 LYS 24 HD3 0.01 -0.09 0.05 -0.04 1.68 1.62 2kefA11 LYS 24 HE2 -0.01 0.09 -0.09 -0.04 2.99 2.94 2kefA11 LYS 24 HE3 -0.08 -0.01 0.03 -0.04 2.99 2.89 2kefA11 THR 25 H 0.00 -0.09 -0.62 -0.55 8.28 7.03 2kefA11 THR 25 HA 0.01 0.03 0.10 -0.75 4.39 3.77 2kefA11 THR 25 HB -0.01 -0.00 -0.11 -0.04 4.32 4.16 2kefA11 THR 25 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02