============================================================================= 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 10.486 4.820 0.364 -99.200 -91.000 PHE 4 1.000 7.433 5.677 -7.075 -99.200 -91.000 PHE 9 1.000 19.156 -9.607 -5.595 -99.200 -91.000 HIS 15 0.900 21.053 -8.007 -20.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA2 ASP 1 HA 0.02 0.03 0.23 -0.75 4.63 4.15 2kefA2 ASP 1 HB2 0.03 0.12 0.14 -0.04 2.71 2.95 2kefA2 ASP 1 HB3 0.02 -0.27 0.19 -0.04 2.70 2.61 2kefA2 THR 2 H 0.04 -0.09 0.20 -0.55 8.28 7.89 2kefA2 THR 2 HA 0.03 0.13 0.63 -0.75 4.39 4.43 2kefA2 THR 2 HB 0.05 0.20 -0.15 -0.04 4.32 4.38 2kefA2 THR 2 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 2kefA2 HIS 3 H 0.16 -0.11 0.00 -0.55 8.41 7.91 2kefA2 HIS 3 HA 0.05 -0.13 0.26 -0.75 4.63 4.06 2kefA2 HIS 3 HB2 0.05 0.15 -0.49 -0.04 3.26 2.93 2kefA2 HIS 3 HB3 0.09 0.01 0.16 -0.04 3.20 3.42 2kefA2 HIS 3 HD2 0.03 0.02 -0.06 -0.04 6.97 6.91 2kefA2 HIS 3 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.69 2kefA2 PHE 4 H -0.06 -0.09 -0.45 -0.55 8.34 7.18 2kefA2 PHE 4 HA -0.00 -0.19 0.26 -0.75 4.62 3.94 2kefA2 PHE 4 HB2 -0.01 0.07 -0.38 -0.04 3.15 2.78 2kefA2 PHE 4 HB3 -0.00 0.05 0.12 -0.04 3.06 3.18 2kefA2 PHE 4 HD2 -0.06 0.02 -0.08 -0.04 7.28 7.13 2kefA2 PHE 4 HE2 -0.04 0.01 -0.02 -0.04 7.38 7.29 2kefA2 PHE 4 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.24 2kefA2 PRO 5 HA -0.09 0.06 0.27 -0.51 4.44 4.18 2kefA2 PRO 5 HB2 -0.02 -0.18 -0.10 -0.04 2.28 1.93 2kefA2 PRO 5 HB3 -0.00 0.22 -0.04 -0.04 2.02 2.15 2kefA2 PRO 5 HG2 0.02 -0.01 -0.07 -0.04 2.03 1.92 2kefA2 PRO 5 HG3 0.02 0.06 0.01 -0.04 2.03 2.08 2kefA2 PRO 5 HD2 0.06 0.19 0.19 -0.04 3.68 4.08 2kefA2 PRO 5 HD3 0.07 0.12 0.14 -0.04 3.65 3.94 2kefA2 ILE 6 H -0.16 0.16 0.20 -0.55 8.25 7.90 2kefA2 ILE 6 HA -0.02 0.08 1.04 -0.75 4.18 4.53 2kefA2 ILE 6 HB -0.10 0.13 -0.05 -0.04 1.89 1.83 2kefA2 ILE 6 HG12 -0.51 -0.14 -0.01 -0.04 1.49 0.78 2kefA2 ILE 6 HG13 -0.30 -0.04 0.19 -0.04 1.21 1.01 2kefA2 ILE 6 HG23 -0.03 -0.00 0.07 -0.04 0.93 0.92 2kefA2 ILE 6 HD13 -0.34 0.05 0.01 -0.04 0.88 0.56 2kefA2 CYS 7 H -0.00 0.13 0.21 -0.55 8.50 8.29 2kefA2 CYS 7 HA -0.04 0.35 1.03 -0.75 4.58 5.17 2kefA2 CYS 7 HB2 -0.01 -0.07 0.01 -0.04 2.97 2.86 2kefA2 CYS 7 HB3 -0.01 0.05 -0.05 -0.04 2.97 2.93 2kefA2 ILE 8 H -0.04 0.65 0.34 -0.55 8.25 8.65 2kefA2 ILE 8 HA 0.06 0.11 0.64 -0.75 4.18 4.23 2kefA2 ILE 8 HB 0.06 0.00 0.14 -0.04 1.89 2.05 2kefA2 ILE 8 HG12 -0.02 -0.07 -0.24 -0.04 1.49 1.11 2kefA2 ILE 8 HG13 -0.01 0.02 -0.08 -0.04 1.21 1.10 2kefA2 ILE 8 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.80 2kefA2 ILE 8 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 2kefA2 PHE 9 H 0.21 0.12 0.15 -0.55 8.34 8.27 2kefA2 PHE 9 HA -0.01 0.18 0.58 -0.75 4.62 4.62 2kefA2 PHE 9 HB2 -0.00 -0.03 0.10 -0.04 3.15 3.18 2kefA2 PHE 9 HB3 -0.01 0.03 -0.11 -0.04 3.06 2.93 2kefA2 PHE 9 HD2 -0.00 -0.01 -0.16 -0.04 7.28 7.06 2kefA2 PHE 9 HE2 -0.00 0.12 -0.14 -0.04 7.38 7.32 2kefA2 PHE 9 HZ -0.00 0.02 -0.02 -0.04 7.32 7.28 2kefA2 CYS 10 H 0.05 0.54 0.29 -0.55 8.50 8.83 2kefA2 CYS 10 HA 0.07 0.05 0.49 -0.75 4.58 4.44 2kefA2 CYS 10 HB2 0.00 -0.01 -0.21 -0.04 2.97 2.71 2kefA2 CYS 10 HB3 0.01 0.12 -0.01 -0.04 2.97 3.06 2kefA2 CYS 11 H 0.04 0.17 0.08 -0.55 8.50 8.24 2kefA2 CYS 11 HA 0.04 0.11 0.79 -0.75 4.58 4.76 2kefA2 CYS 11 HB2 0.02 -0.10 0.27 -0.04 2.97 3.12 2kefA2 CYS 11 HB3 0.02 0.16 0.25 -0.04 2.97 3.35 2kefA2 GLY 12 H -0.00 0.26 0.08 -0.55 8.43 8.21 2kefA2 GLY 12 HA2 -0.03 -0.10 0.01 -0.51 4.01 3.38 2kefA2 GLY 12 HA3 -0.01 0.20 0.92 -0.51 4.01 4.61 2kefA2 CYS 13 H -0.02 0.28 0.06 -0.55 8.50 8.27 2kefA2 CYS 13 HA -0.01 0.19 0.73 -0.75 4.58 4.73 2kefA2 CYS 13 HB2 -0.03 -0.02 -0.03 -0.04 2.97 2.85 2kefA2 CYS 13 HB3 -0.02 0.08 -0.26 -0.04 2.97 2.73 2kefA2 CYS 14 H -0.01 0.20 0.05 -0.55 8.50 8.20 2kefA2 CYS 14 HA 0.02 0.05 0.28 -0.75 4.58 4.17 2kefA2 CYS 14 HB2 -0.01 0.04 0.13 -0.04 2.97 3.09 2kefA2 CYS 14 HB3 -0.02 -0.02 -0.02 -0.04 2.97 2.86 2kefA2 HIS 15 H 0.05 -0.02 -0.58 -0.55 8.41 7.31 2kefA2 HIS 15 HA -0.01 -0.05 0.18 -0.75 4.63 4.00 2kefA2 HIS 15 HB2 -0.02 -0.07 -0.27 -0.04 3.26 2.87 2kefA2 HIS 15 HB3 -0.02 0.18 0.31 -0.04 3.20 3.62 2kefA2 HIS 15 HD2 -0.01 0.01 0.06 -0.04 6.97 6.99 2kefA2 HIS 15 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 2kefA2 ARG 16 H -0.05 0.01 -0.27 -0.55 8.46 7.59 2kefA2 ARG 16 HA -0.04 0.12 0.62 -0.75 4.34 4.28 2kefA2 ARG 16 HB2 -0.02 0.25 -0.36 -0.04 1.90 1.72 2kefA2 ARG 16 HB3 -0.03 -0.17 0.15 -0.04 1.80 1.70 2kefA2 ARG 16 HG2 -0.02 -0.14 -0.35 -0.04 1.67 1.12 2kefA2 ARG 16 HG3 -0.01 -0.06 -0.05 -0.04 1.67 1.51 2kefA2 ARG 16 HD2 -0.07 -0.04 -0.07 -0.04 3.22 3.00 2kefA2 ARG 16 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.11 2kefA2 SER 17 H -0.10 0.19 -0.04 -0.55 8.46 7.97 2kefA2 SER 17 HA -0.04 0.07 0.31 -0.75 4.49 4.07 2kefA2 SER 17 HB2 -0.08 0.00 0.08 -0.04 3.95 3.91 2kefA2 SER 17 HB3 -0.04 -0.06 0.09 -0.04 3.93 3.88 2kefA2 LYS 18 H -0.01 0.01 -0.15 -0.55 8.42 7.71 2kefA2 LYS 18 HA 0.01 0.07 0.34 -0.75 4.32 3.99 2kefA2 LYS 18 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 2kefA2 LYS 18 HB3 0.02 -0.10 0.10 -0.04 1.79 1.77 2kefA2 LYS 18 HG2 0.05 0.06 -0.00 -0.04 1.46 1.53 2kefA2 LYS 18 HG3 0.03 0.05 -0.17 -0.04 1.46 1.33 2kefA2 LYS 18 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 2kefA2 LYS 18 HD3 0.02 -0.02 0.02 -0.04 1.68 1.65 2kefA2 LYS 18 HE2 0.03 0.03 -0.02 -0.04 2.99 3.00 2kefA2 LYS 18 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2kefA2 CYS 19 H 0.04 0.05 -0.12 -0.55 8.50 7.92 2kefA2 CYS 19 HA 0.07 0.16 0.49 -0.75 4.58 4.54 2kefA2 CYS 19 HB2 0.08 0.04 -0.47 -0.04 2.97 2.58 2kefA2 CYS 19 HB3 0.22 -0.05 -0.04 -0.04 2.97 3.06 2kefA2 GLY 20 H -0.03 0.61 0.34 -0.55 8.43 8.81 2kefA2 GLY 20 HA2 -0.34 0.17 0.82 -0.51 4.01 4.15 2kefA2 GLY 20 HA3 -0.18 0.07 0.30 -0.51 4.01 3.68 2kefA2 MET 21 H -0.59 0.18 0.14 -0.55 8.47 7.64 2kefA2 MET 21 HA -0.46 0.31 0.90 -0.75 4.52 4.52 2kefA2 MET 21 HB2 -0.95 -0.04 -0.09 -0.04 2.15 1.03 2kefA2 MET 21 HB3 -0.32 -0.00 0.06 -0.04 2.03 1.72 2kefA2 MET 21 HG2 -0.13 0.11 -0.29 -0.04 2.63 2.29 2kefA2 MET 21 HG3 -0.04 -0.10 -0.36 -0.04 2.56 2.01 2kefA2 MET 21 HE3 -0.07 -0.00 -0.20 -0.04 2.10 1.78 2kefA2 CYS 22 H -0.14 0.65 0.32 -0.55 8.50 8.79 2kefA2 CYS 22 HA -0.08 0.16 0.83 -0.75 4.58 4.74 2kefA2 CYS 22 HB2 -0.06 0.01 -0.13 -0.04 2.97 2.75 2kefA2 CYS 22 HB3 -0.05 0.00 0.04 -0.04 2.97 2.92 2kefA2 CYS 23 H -0.04 0.17 0.15 -0.55 8.50 8.23 2kefA2 CYS 23 HA -0.05 0.36 0.95 -0.75 4.58 5.09 2kefA2 CYS 23 HB2 -0.03 0.02 0.01 -0.04 2.97 2.93 2kefA2 CYS 23 HB3 -0.03 -0.06 -0.13 -0.04 2.97 2.71 2kefA2 LYS 24 H -0.07 0.43 0.24 -0.55 8.42 8.47 2kefA2 LYS 24 HA -0.06 0.11 0.40 -0.75 4.32 4.01 2kefA2 LYS 24 HB2 -0.16 0.07 0.25 -0.04 1.87 1.99 2kefA2 LYS 24 HB3 -0.14 -0.11 0.12 -0.04 1.79 1.62 2kefA2 LYS 24 HG2 -0.06 0.03 0.17 -0.04 1.46 1.56 2kefA2 LYS 24 HG3 -0.14 0.03 0.09 -0.04 1.46 1.40 2kefA2 LYS 24 HD2 -0.13 0.03 0.02 -0.04 1.69 1.57 2kefA2 LYS 24 HD3 -0.31 -0.10 0.03 -0.04 1.68 1.26 2kefA2 LYS 24 HE2 0.05 0.07 -0.08 -0.04 2.99 2.99 2kefA2 LYS 24 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 2kefA2 THR 25 H -0.03 -0.08 -0.64 -0.55 8.28 6.98 2kefA2 THR 25 HA -0.00 0.03 0.09 -0.75 4.39 3.76 2kefA2 THR 25 HB -0.01 -0.00 -0.12 -0.04 4.32 4.14 2kefA2 THR 25 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01