============================================================================= 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 5.293 5.774 -1.617 -99.200 -91.000 PHE 4 1.000 5.172 4.338 -8.675 -99.200 -91.000 PHE 9 1.000 19.256 -9.594 -5.692 -99.200 -91.000 HIS 15 0.900 19.765 -4.798 -20.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA4 ASP 1 HA -0.08 -0.04 0.16 -0.75 4.63 3.92 2kefA4 ASP 1 HB2 -0.03 -0.01 0.04 -0.04 2.71 2.67 2kefA4 ASP 1 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 2kefA4 THR 2 H -0.04 0.26 0.07 -0.55 8.28 8.03 2kefA4 THR 2 HA -0.22 0.09 0.96 -0.75 4.39 4.47 2kefA4 THR 2 HB 0.06 0.01 0.12 -0.04 4.32 4.47 2kefA4 THR 2 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 2kefA4 HIS 3 H -0.38 0.09 0.09 -0.55 8.41 7.66 2kefA4 HIS 3 HA -0.64 0.13 0.47 -0.75 4.63 3.83 2kefA4 HIS 3 HB2 -0.13 0.00 0.04 -0.04 3.26 3.13 2kefA4 HIS 3 HB3 -0.28 -0.04 0.17 -0.04 3.20 3.01 2kefA4 HIS 3 HD2 -0.07 -0.02 0.02 -0.04 6.97 6.86 2kefA4 HIS 3 HE1 -0.08 -0.00 -0.07 -0.04 7.75 7.55 2kefA4 PHE 4 H -0.34 0.24 0.17 -0.55 8.34 7.86 2kefA4 PHE 4 HA 0.04 0.01 0.09 -0.75 4.62 4.01 2kefA4 PHE 4 HB2 0.02 -0.03 0.00 -0.04 3.15 3.10 2kefA4 PHE 4 HB3 0.03 0.13 0.09 -0.04 3.06 3.27 2kefA4 PHE 4 HD2 0.02 0.11 -0.25 -0.04 7.28 7.13 2kefA4 PHE 4 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 2kefA4 PHE 4 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 2kefA4 PRO 5 HA 0.20 0.11 0.33 -0.51 4.44 4.58 2kefA4 PRO 5 HB2 0.06 -0.20 -0.01 -0.04 2.28 2.09 2kefA4 PRO 5 HB3 0.07 0.22 -0.09 -0.04 2.02 2.18 2kefA4 PRO 5 HG2 0.05 -0.04 -0.03 -0.04 2.03 1.98 2kefA4 PRO 5 HG3 0.05 0.17 0.01 -0.04 2.03 2.23 2kefA4 PRO 5 HD2 0.07 0.09 0.30 -0.04 3.68 4.10 2kefA4 PRO 5 HD3 0.13 0.14 0.18 -0.04 3.65 4.06 2kefA4 ILE 6 H 0.07 0.11 0.25 -0.55 8.25 8.14 2kefA4 ILE 6 HA 0.05 0.16 0.67 -0.75 4.18 4.30 2kefA4 ILE 6 HB 0.05 0.05 -0.13 -0.04 1.89 1.81 2kefA4 ILE 6 HG12 0.15 0.06 -0.41 -0.04 1.49 1.25 2kefA4 ILE 6 HG13 0.10 -0.11 0.02 -0.04 1.21 1.18 2kefA4 ILE 6 HG23 0.05 0.03 -0.04 -0.04 0.93 0.93 2kefA4 ILE 6 HD13 0.09 0.05 -0.07 -0.04 0.88 0.90 2kefA4 CYS 7 H 0.02 0.22 0.14 -0.55 8.50 8.33 2kefA4 CYS 7 HA -0.01 0.32 1.01 -0.75 4.58 5.15 2kefA4 CYS 7 HB2 0.00 -0.04 0.03 -0.04 2.97 2.92 2kefA4 CYS 7 HB3 -0.01 0.03 -0.03 -0.04 2.97 2.93 2kefA4 ILE 8 H -0.02 0.66 0.33 -0.55 8.25 8.67 2kefA4 ILE 8 HA 0.03 0.08 0.53 -0.75 4.18 4.07 2kefA4 ILE 8 HB 0.07 0.03 0.13 -0.04 1.89 2.08 2kefA4 ILE 8 HG12 0.04 0.02 -0.14 -0.04 1.49 1.37 2kefA4 ILE 8 HG13 0.03 -0.14 -0.55 -0.04 1.21 0.51 2kefA4 ILE 8 HG23 0.04 -0.00 0.02 -0.04 0.93 0.95 2kefA4 ILE 8 HD13 0.02 0.07 -0.16 -0.04 0.88 0.77 2kefA4 PHE 9 H 0.19 0.11 0.15 -0.55 8.34 8.24 2kefA4 PHE 9 HA 0.00 0.20 0.67 -0.75 4.62 4.74 2kefA4 PHE 9 HB2 0.00 -0.03 0.09 -0.04 3.15 3.17 2kefA4 PHE 9 HB3 0.00 0.03 -0.12 -0.04 3.06 2.93 2kefA4 PHE 9 HD2 0.00 -0.01 -0.17 -0.04 7.28 7.06 2kefA4 PHE 9 HE2 0.00 0.16 -0.18 -0.04 7.38 7.33 2kefA4 PHE 9 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 2kefA4 CYS 10 H 0.19 0.58 0.30 -0.55 8.50 9.03 2kefA4 CYS 10 HA 0.09 0.06 0.50 -0.75 4.58 4.48 2kefA4 CYS 10 HB2 0.02 -0.01 -0.21 -0.04 2.97 2.73 2kefA4 CYS 10 HB3 0.03 0.12 -0.03 -0.04 2.97 3.06 2kefA4 CYS 11 H 0.05 0.17 0.07 -0.55 8.50 8.25 2kefA4 CYS 11 HA 0.07 0.11 0.79 -0.75 4.58 4.80 2kefA4 CYS 11 HB2 0.03 -0.10 0.27 -0.04 2.97 3.13 2kefA4 CYS 11 HB3 0.03 0.16 0.25 -0.04 2.97 3.37 2kefA4 GLY 12 H 0.03 0.25 0.06 -0.55 8.43 8.22 2kefA4 GLY 12 HA2 0.01 -0.11 0.02 -0.51 4.01 3.42 2kefA4 GLY 12 HA3 0.01 0.20 0.93 -0.51 4.01 4.63 2kefA4 CYS 13 H -0.01 0.27 0.06 -0.55 8.50 8.27 2kefA4 CYS 13 HA -0.06 0.19 0.74 -0.75 4.58 4.69 2kefA4 CYS 13 HB2 -0.05 -0.02 -0.04 -0.04 2.97 2.82 2kefA4 CYS 13 HB3 -0.03 0.08 -0.27 -0.04 2.97 2.72 2kefA4 CYS 14 H -0.13 0.20 0.04 -0.55 8.50 8.07 2kefA4 CYS 14 HA -0.27 0.04 0.27 -0.75 4.58 3.87 2kefA4 CYS 14 HB2 -0.02 0.03 0.12 -0.04 2.97 3.06 2kefA4 CYS 14 HB3 -0.07 0.01 -0.03 -0.04 2.97 2.84 2kefA4 HIS 15 H -0.30 -0.01 -0.54 -0.55 8.41 7.01 2kefA4 HIS 15 HA -0.00 -0.05 0.19 -0.75 4.63 4.01 2kefA4 HIS 15 HB2 -0.01 0.23 0.21 -0.04 3.26 3.66 2kefA4 HIS 15 HB3 -0.00 -0.04 0.11 -0.04 3.20 3.23 2kefA4 HIS 15 HD2 -0.00 0.00 -0.04 -0.04 6.97 6.89 2kefA4 HIS 15 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 2kefA4 ARG 16 H 0.01 0.01 -0.28 -0.55 8.46 7.65 2kefA4 ARG 16 HA 0.04 0.10 0.58 -0.75 4.34 4.31 2kefA4 ARG 16 HB2 0.01 0.26 -0.38 -0.04 1.90 1.75 2kefA4 ARG 16 HB3 0.01 -0.17 0.14 -0.04 1.80 1.74 2kefA4 ARG 16 HG2 0.04 -0.08 -0.33 -0.04 1.67 1.26 2kefA4 ARG 16 HG3 0.04 -0.11 -0.08 -0.04 1.67 1.49 2kefA4 ARG 16 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.16 2kefA4 ARG 16 HD3 0.03 0.19 0.05 -0.04 3.22 3.44 2kefA4 SER 17 H 0.03 0.19 -0.03 -0.55 8.46 8.11 2kefA4 SER 17 HA 0.02 0.07 0.30 -0.75 4.49 4.13 2kefA4 SER 17 HB2 0.02 -0.00 0.08 -0.04 3.95 4.01 2kefA4 SER 17 HB3 0.02 -0.05 0.08 -0.04 3.93 3.94 2kefA4 LYS 18 H 0.03 0.01 -0.16 -0.55 8.42 7.75 2kefA4 LYS 18 HA 0.03 0.07 0.34 -0.75 4.32 4.00 2kefA4 LYS 18 HB2 0.03 -0.00 0.09 -0.04 1.87 1.95 2kefA4 LYS 18 HB3 0.05 -0.10 0.10 -0.04 1.79 1.80 2kefA4 LYS 18 HG2 0.06 0.06 -0.01 -0.04 1.46 1.53 2kefA4 LYS 18 HG3 0.04 0.04 -0.15 -0.04 1.46 1.35 2kefA4 LYS 18 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2kefA4 LYS 18 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 2kefA4 LYS 18 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2kefA4 LYS 18 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2kefA4 CYS 19 H 0.08 0.05 -0.12 -0.55 8.50 7.96 2kefA4 CYS 19 HA 0.12 0.17 0.50 -0.75 4.58 4.61 2kefA4 CYS 19 HB2 0.07 0.03 -0.48 -0.04 2.97 2.55 2kefA4 CYS 19 HB3 0.15 -0.06 -0.04 -0.04 2.97 2.97 2kefA4 GLY 20 H 0.10 0.60 0.34 -0.55 8.43 8.93 2kefA4 GLY 20 HA2 0.00 0.18 0.87 -0.51 4.01 4.55 2kefA4 GLY 20 HA3 -0.07 0.07 0.30 -0.51 4.01 3.79 2kefA4 MET 21 H -0.57 0.18 0.15 -0.55 8.47 7.69 2kefA4 MET 21 HA -0.49 0.33 0.98 -0.75 4.52 4.58 2kefA4 MET 21 HB2 -1.57 -0.04 -0.10 -0.04 2.15 0.39 2kefA4 MET 21 HB3 -0.46 -0.01 0.06 -0.04 2.03 1.58 2kefA4 MET 21 HG2 -0.18 0.09 -0.30 -0.04 2.63 2.19 2kefA4 MET 21 HG3 -0.18 -0.14 -0.45 -0.04 2.56 1.75 2kefA4 MET 21 HE3 -0.07 -0.01 -0.17 -0.04 2.10 1.81 2kefA4 CYS 22 H -0.14 0.66 0.32 -0.55 8.50 8.79 2kefA4 CYS 22 HA -0.08 0.12 0.66 -0.75 4.58 4.53 2kefA4 CYS 22 HB2 -0.07 -0.03 -0.19 -0.04 2.97 2.64 2kefA4 CYS 22 HB3 -0.05 0.02 0.05 -0.04 2.97 2.95 2kefA4 CYS 23 H -0.03 0.16 0.16 -0.55 8.50 8.24 2kefA4 CYS 23 HA -0.01 0.37 0.96 -0.75 4.58 5.15 2kefA4 CYS 23 HB2 -0.00 0.01 0.03 -0.04 2.97 2.96 2kefA4 CYS 23 HB3 0.01 -0.03 -0.09 -0.04 2.97 2.82 2kefA4 LYS 24 H 0.02 0.46 0.28 -0.55 8.42 8.62 2kefA4 LYS 24 HA -0.01 0.09 0.40 -0.75 4.32 4.04 2kefA4 LYS 24 HB2 0.04 -0.07 0.30 -0.04 1.87 2.10 2kefA4 LYS 24 HB3 0.04 0.04 0.07 -0.04 1.79 1.90 2kefA4 LYS 24 HG2 -0.03 0.03 0.06 -0.04 1.46 1.48 2kefA4 LYS 24 HG3 -0.03 0.01 0.15 -0.04 1.46 1.54 2kefA4 LYS 24 HD2 -0.03 0.01 0.02 -0.04 1.69 1.66 2kefA4 LYS 24 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2kefA4 LYS 24 HE2 0.06 -0.06 0.07 -0.04 2.99 3.02 2kefA4 LYS 24 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 2kefA4 THR 25 H 0.01 -0.09 -0.63 -0.55 8.28 7.02 2kefA4 THR 25 HA 0.01 0.02 0.10 -0.75 4.39 3.76 2kefA4 THR 25 HB -0.00 -0.00 -0.11 -0.04 4.32 4.16 2kefA4 THR 25 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01