============================================================================= 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 8.421 7.045 -2.973 -99.200 -91.000 PHE 4 1.000 5.352 4.710 -8.250 -99.200 -91.000 PHE 9 1.000 19.132 -9.556 -5.638 -99.200 -91.000 HIS 15 0.900 19.457 -5.138 -20.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA12 ASP 1 HA 0.02 -0.10 0.21 -0.75 4.63 4.01 2kefA12 ASP 1 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 2kefA12 ASP 1 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.60 2kefA12 THR 2 H 0.06 0.08 0.08 -0.55 8.28 7.95 2kefA12 THR 2 HA 0.07 0.10 0.71 -0.75 4.39 4.52 2kefA12 THR 2 HB 0.28 0.04 -0.07 -0.04 4.32 4.52 2kefA12 THR 2 HG23 0.09 -0.00 0.01 -0.04 1.22 1.29 2kefA12 HIS 3 H 0.09 0.13 0.18 -0.55 8.41 8.27 2kefA12 HIS 3 HA -0.56 0.20 0.85 -0.75 4.63 4.36 2kefA12 HIS 3 HB2 -0.12 0.05 -0.01 -0.04 3.26 3.14 2kefA12 HIS 3 HB3 -0.08 -0.02 -0.01 -0.04 3.20 3.05 2kefA12 HIS 3 HD2 -0.31 0.04 0.07 -0.04 6.97 6.73 2kefA12 HIS 3 HE1 -0.06 -0.03 -0.02 -0.04 7.75 7.60 2kefA12 PHE 4 H -1.23 0.28 0.18 -0.55 8.34 7.02 2kefA12 PHE 4 HA -0.16 0.04 0.14 -0.75 4.62 3.88 2kefA12 PHE 4 HB2 -0.09 -0.05 -0.01 -0.04 3.15 2.97 2kefA12 PHE 4 HB3 -0.06 0.11 0.04 -0.04 3.06 3.11 2kefA12 PHE 4 HD2 -0.05 0.07 -0.37 -0.04 7.28 6.88 2kefA12 PHE 4 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.23 2kefA12 PHE 4 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 2kefA12 PRO 5 HA 0.11 0.12 0.34 -0.51 4.44 4.50 2kefA12 PRO 5 HB2 0.00 -0.12 -0.01 -0.04 2.28 2.11 2kefA12 PRO 5 HB3 0.02 0.05 -0.08 -0.04 2.02 1.97 2kefA12 PRO 5 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.99 2kefA12 PRO 5 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 2kefA12 PRO 5 HD2 -0.06 0.14 0.30 -0.04 3.68 4.03 2kefA12 PRO 5 HD3 0.03 0.12 0.18 -0.04 3.65 3.94 2kefA12 ILE 6 H 0.03 0.10 0.26 -0.55 8.25 8.09 2kefA12 ILE 6 HA 0.02 0.17 0.67 -0.75 4.18 4.29 2kefA12 ILE 6 HB 0.04 0.05 -0.11 -0.04 1.89 1.83 2kefA12 ILE 6 HG12 0.09 0.06 -0.34 -0.04 1.49 1.26 2kefA12 ILE 6 HG13 0.06 -0.13 0.05 -0.04 1.21 1.16 2kefA12 ILE 6 HG23 0.05 0.04 -0.02 -0.04 0.93 0.96 2kefA12 ILE 6 HD13 0.09 0.01 -0.02 -0.04 0.88 0.92 2kefA12 CYS 7 H 0.01 0.22 0.14 -0.55 8.50 8.32 2kefA12 CYS 7 HA -0.03 0.32 0.99 -0.75 4.58 5.11 2kefA12 CYS 7 HB2 -0.01 -0.05 0.04 -0.04 2.97 2.92 2kefA12 CYS 7 HB3 -0.02 0.04 -0.03 -0.04 2.97 2.92 2kefA12 ILE 8 H -0.04 0.64 0.34 -0.55 8.25 8.64 2kefA12 ILE 8 HA 0.02 0.10 0.60 -0.75 4.18 4.14 2kefA12 ILE 8 HB 0.07 -0.03 0.17 -0.04 1.89 2.05 2kefA12 ILE 8 HG12 0.02 -0.09 -0.32 -0.04 1.49 1.06 2kefA12 ILE 8 HG13 0.02 0.05 -0.13 -0.04 1.21 1.10 2kefA12 ILE 8 HG23 0.04 0.01 -0.05 -0.04 0.93 0.90 2kefA12 ILE 8 HD13 0.04 0.02 -0.06 -0.04 0.88 0.84 2kefA12 PHE 9 H 0.19 0.11 0.16 -0.55 8.34 8.24 2kefA12 PHE 9 HA 0.00 0.20 0.68 -0.75 4.62 4.75 2kefA12 PHE 9 HB2 0.00 -0.03 0.09 -0.04 3.15 3.17 2kefA12 PHE 9 HB3 0.00 0.02 -0.11 -0.04 3.06 2.94 2kefA12 PHE 9 HD2 0.00 -0.01 -0.18 -0.04 7.28 7.06 2kefA12 PHE 9 HE2 0.00 0.14 -0.16 -0.04 7.38 7.32 2kefA12 PHE 9 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 2kefA12 CYS 10 H 0.25 0.54 0.28 -0.55 8.50 9.03 2kefA12 CYS 10 HA 0.09 0.06 0.51 -0.75 4.58 4.48 2kefA12 CYS 10 HB2 0.03 -0.03 -0.21 -0.04 2.97 2.72 2kefA12 CYS 10 HB3 0.04 0.12 -0.02 -0.04 2.97 3.07 2kefA12 CYS 11 H 0.06 0.17 0.07 -0.55 8.50 8.26 2kefA12 CYS 11 HA 0.07 0.11 0.78 -0.75 4.58 4.79 2kefA12 CYS 11 HB2 0.03 -0.10 0.27 -0.04 2.97 3.13 2kefA12 CYS 11 HB3 0.03 0.17 0.25 -0.04 2.97 3.38 2kefA12 GLY 12 H 0.05 0.25 0.07 -0.55 8.43 8.24 2kefA12 GLY 12 HA2 0.03 -0.11 0.01 -0.51 4.01 3.43 2kefA12 GLY 12 HA3 0.03 0.20 0.92 -0.51 4.01 4.65 2kefA12 CYS 13 H 0.02 0.24 0.02 -0.55 8.50 8.24 2kefA12 CYS 13 HA -0.01 0.20 0.78 -0.75 4.58 4.79 2kefA12 CYS 13 HB2 -0.03 -0.02 -0.02 -0.04 2.97 2.86 2kefA12 CYS 13 HB3 -0.00 0.04 -0.29 -0.04 2.97 2.67 2kefA12 CYS 14 H -0.09 0.19 0.04 -0.55 8.50 8.09 2kefA12 CYS 14 HA -0.34 0.04 0.27 -0.75 4.58 3.79 2kefA12 CYS 14 HB2 -0.16 0.03 0.12 -0.04 2.97 2.92 2kefA12 CYS 14 HB3 -0.12 -0.00 -0.03 -0.04 2.97 2.77 2kefA12 HIS 15 H -0.01 -0.02 -0.56 -0.55 8.41 7.27 2kefA12 HIS 15 HA -0.00 -0.07 0.20 -0.75 4.63 4.01 2kefA12 HIS 15 HB2 -0.01 0.23 0.20 -0.04 3.26 3.65 2kefA12 HIS 15 HB3 -0.00 -0.04 0.08 -0.04 3.20 3.19 2kefA12 HIS 15 HD2 -0.01 0.03 -0.07 -0.04 6.97 6.88 2kefA12 HIS 15 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 2kefA12 ARG 16 H 0.07 0.02 -0.26 -0.55 8.46 7.74 2kefA12 ARG 16 HA 0.05 0.05 0.42 -0.75 4.34 4.10 2kefA12 ARG 16 HB2 0.02 0.31 -0.50 -0.04 1.90 1.70 2kefA12 ARG 16 HB3 0.04 -0.16 0.10 -0.04 1.80 1.73 2kefA12 ARG 16 HG2 0.05 -0.05 -0.26 -0.04 1.67 1.37 2kefA12 ARG 16 HG3 0.05 -0.15 -0.08 -0.04 1.67 1.45 2kefA12 ARG 16 HD2 0.03 -0.05 0.01 -0.04 3.22 3.18 2kefA12 ARG 16 HD3 0.04 0.12 0.16 -0.04 3.22 3.51 2kefA12 SER 17 H 0.04 0.18 0.02 -0.55 8.46 8.15 2kefA12 SER 17 HA 0.03 0.08 0.31 -0.75 4.49 4.16 2kefA12 SER 17 HB2 0.02 -0.01 0.10 -0.04 3.95 4.03 2kefA12 SER 17 HB3 0.02 -0.05 0.08 -0.04 3.93 3.95 2kefA12 LYS 18 H 0.03 0.00 -0.16 -0.55 8.42 7.74 2kefA12 LYS 18 HA 0.03 0.06 0.34 -0.75 4.32 4.00 2kefA12 LYS 18 HB2 0.03 -0.00 0.09 -0.04 1.87 1.95 2kefA12 LYS 18 HB3 0.05 -0.10 0.10 -0.04 1.79 1.80 2kefA12 LYS 18 HG2 0.03 0.05 -0.17 -0.04 1.46 1.32 2kefA12 LYS 18 HG3 0.02 -0.01 0.00 -0.04 1.46 1.43 2kefA12 LYS 18 HD2 0.06 -0.06 0.03 -0.04 1.69 1.69 2kefA12 LYS 18 HD3 0.07 0.17 0.03 -0.04 1.68 1.91 2kefA12 LYS 18 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2kefA12 LYS 18 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 2kefA12 CYS 19 H 0.08 0.05 -0.12 -0.55 8.50 7.96 2kefA12 CYS 19 HA 0.12 0.16 0.48 -0.75 4.58 4.59 2kefA12 CYS 19 HB2 0.04 0.04 -0.48 -0.04 2.97 2.53 2kefA12 CYS 19 HB3 0.09 -0.06 -0.04 -0.04 2.97 2.92 2kefA12 GLY 20 H 0.14 0.61 0.34 -0.55 8.43 8.96 2kefA12 GLY 20 HA2 0.12 0.18 0.89 -0.51 4.01 4.69 2kefA12 GLY 20 HA3 -0.02 0.08 0.30 -0.51 4.01 3.86 2kefA12 MET 21 H -0.48 0.18 0.15 -0.55 8.47 7.78 2kefA12 MET 21 HA -0.47 0.32 1.01 -0.75 4.52 4.63 2kefA12 MET 21 HB2 -1.69 -0.05 -0.10 -0.04 2.15 0.26 2kefA12 MET 21 HB3 -0.50 -0.01 0.06 -0.04 2.03 1.54 2kefA12 MET 21 HG2 -0.23 0.16 -0.26 -0.04 2.63 2.27 2kefA12 MET 21 HG3 -0.27 -0.10 -0.35 -0.04 2.56 1.79 2kefA12 MET 21 HE3 -0.02 -0.00 -0.08 -0.04 2.10 1.96 2kefA12 CYS 22 H -0.15 0.66 0.32 -0.55 8.50 8.79 2kefA12 CYS 22 HA -0.10 0.12 0.68 -0.75 4.58 4.53 2kefA12 CYS 22 HB2 -0.09 -0.03 -0.18 -0.04 2.97 2.64 2kefA12 CYS 22 HB3 -0.08 0.02 0.05 -0.04 2.97 2.92 2kefA12 CYS 23 H -0.06 0.17 0.16 -0.55 8.50 8.23 2kefA12 CYS 23 HA -0.03 0.36 0.96 -0.75 4.58 5.12 2kefA12 CYS 23 HB2 -0.03 0.03 0.03 -0.04 2.97 2.96 2kefA12 CYS 23 HB3 -0.02 -0.05 -0.09 -0.04 2.97 2.77 2kefA12 LYS 24 H -0.01 0.46 0.28 -0.55 8.42 8.59 2kefA12 LYS 24 HA -0.03 0.12 0.39 -0.75 4.32 4.05 2kefA12 LYS 24 HB2 0.00 -0.05 0.31 -0.04 1.87 2.09 2kefA12 LYS 24 HB3 -0.00 -0.05 0.07 -0.04 1.79 1.76 2kefA12 LYS 24 HG2 -0.06 0.02 0.06 -0.04 1.46 1.43 2kefA12 LYS 24 HG3 -0.05 0.04 0.14 -0.04 1.46 1.55 2kefA12 LYS 24 HD2 -0.01 0.01 0.08 -0.04 1.69 1.73 2kefA12 LYS 24 HD3 -0.05 0.03 0.03 -0.04 1.68 1.65 2kefA12 LYS 24 HE2 -0.04 0.00 0.00 -0.04 2.99 2.92 2kefA12 LYS 24 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2kefA12 THR 25 H -0.02 -0.05 -0.63 -0.55 8.28 7.02 2kefA12 THR 25 HA -0.01 0.02 0.10 -0.75 4.39 3.74 2kefA12 THR 25 HB -0.03 0.00 -0.11 -0.04 4.32 4.14 2kefA12 THR 25 HG23 -0.03 0.02 -0.17 -0.04 1.22 0.99