============================================================================= 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 7.521 8.388 -2.124 -99.200 -91.000 PHE 4 1.000 6.205 6.031 -7.620 -99.200 -91.000 PHE 9 1.000 19.160 -9.590 -5.605 -99.200 -91.000 HIS 15 0.900 21.364 -8.112 -20.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA6 ASP 1 HA 0.02 -0.08 0.23 -0.75 4.63 4.05 2kefA6 ASP 1 HB2 -0.00 -0.02 0.08 -0.04 2.71 2.72 2kefA6 ASP 1 HB3 -0.02 -0.01 -0.05 -0.04 2.70 2.58 2kefA6 THR 2 H 0.05 0.22 0.15 -0.55 8.28 8.14 2kefA6 THR 2 HA -0.02 0.07 0.60 -0.75 4.39 4.29 2kefA6 THR 2 HB 0.10 0.13 -0.04 -0.04 4.32 4.48 2kefA6 THR 2 HG23 0.04 0.01 0.10 -0.04 1.22 1.32 2kefA6 HIS 3 H 0.03 0.08 0.11 -0.55 8.41 8.09 2kefA6 HIS 3 HA -0.59 0.15 0.60 -0.75 4.63 4.04 2kefA6 HIS 3 HB2 -0.11 -0.03 0.12 -0.04 3.26 3.20 2kefA6 HIS 3 HB3 -0.16 0.06 0.07 -0.04 3.20 3.12 2kefA6 HIS 3 HD2 -0.09 -0.01 0.00 -0.04 6.97 6.83 2kefA6 HIS 3 HE1 -0.17 0.00 0.03 -0.04 7.75 7.56 2kefA6 PHE 4 H -0.23 0.25 0.19 -0.55 8.34 7.99 2kefA6 PHE 4 HA 0.05 0.02 0.10 -0.75 4.62 4.04 2kefA6 PHE 4 HB2 0.04 -0.03 0.00 -0.04 3.15 3.12 2kefA6 PHE 4 HB3 0.04 0.13 0.07 -0.04 3.06 3.26 2kefA6 PHE 4 HD2 0.04 0.11 -0.30 -0.04 7.28 7.09 2kefA6 PHE 4 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 2kefA6 PHE 4 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.25 2kefA6 PRO 5 HA 0.21 0.11 0.34 -0.51 4.44 4.59 2kefA6 PRO 5 HB2 0.06 -0.17 -0.01 -0.04 2.28 2.11 2kefA6 PRO 5 HB3 0.08 0.15 -0.08 -0.04 2.02 2.13 2kefA6 PRO 5 HG2 0.04 -0.02 -0.02 -0.04 2.03 1.99 2kefA6 PRO 5 HG3 0.05 0.19 0.02 -0.04 2.03 2.25 2kefA6 PRO 5 HD2 0.05 0.09 0.31 -0.04 3.68 4.09 2kefA6 PRO 5 HD3 0.13 0.14 0.18 -0.04 3.65 4.06 2kefA6 ILE 6 H 0.08 0.10 0.26 -0.55 8.25 8.14 2kefA6 ILE 6 HA 0.04 0.17 0.68 -0.75 4.18 4.32 2kefA6 ILE 6 HB 0.06 0.06 -0.12 -0.04 1.89 1.85 2kefA6 ILE 6 HG12 0.17 0.05 -0.38 -0.04 1.49 1.29 2kefA6 ILE 6 HG13 0.11 -0.12 0.04 -0.04 1.21 1.20 2kefA6 ILE 6 HG23 0.06 0.03 -0.04 -0.04 0.93 0.94 2kefA6 ILE 6 HD13 0.11 0.01 -0.07 -0.04 0.88 0.90 2kefA6 CYS 7 H 0.03 0.22 0.15 -0.55 8.50 8.34 2kefA6 CYS 7 HA 0.01 0.33 1.04 -0.75 4.58 5.21 2kefA6 CYS 7 HB2 0.01 -0.05 0.02 -0.04 2.97 2.91 2kefA6 CYS 7 HB3 0.01 0.03 -0.06 -0.04 2.97 2.91 2kefA6 ILE 8 H 0.00 0.66 0.33 -0.55 8.25 8.69 2kefA6 ILE 8 HA 0.08 0.10 0.63 -0.75 4.18 4.23 2kefA6 ILE 8 HB 0.08 0.01 0.13 -0.04 1.89 2.07 2kefA6 ILE 8 HG12 0.04 -0.06 -0.26 -0.04 1.49 1.17 2kefA6 ILE 8 HG13 0.03 0.03 -0.12 -0.04 1.21 1.11 2kefA6 ILE 8 HG23 0.06 0.01 -0.09 -0.04 0.93 0.86 2kefA6 ILE 8 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 2kefA6 PHE 9 H 0.23 0.11 0.15 -0.55 8.34 8.28 2kefA6 PHE 9 HA 0.01 0.18 0.59 -0.75 4.62 4.65 2kefA6 PHE 9 HB2 0.01 -0.03 0.09 -0.04 3.15 3.18 2kefA6 PHE 9 HB3 0.01 0.03 -0.11 -0.04 3.06 2.94 2kefA6 PHE 9 HD2 0.01 -0.01 -0.16 -0.04 7.28 7.07 2kefA6 PHE 9 HE2 0.00 0.12 -0.15 -0.04 7.38 7.31 2kefA6 PHE 9 HZ 0.00 0.02 -0.03 -0.04 7.32 7.28 2kefA6 CYS 10 H 0.07 0.53 0.29 -0.55 8.50 8.83 2kefA6 CYS 10 HA 0.09 0.06 0.48 -0.75 4.58 4.45 2kefA6 CYS 10 HB2 0.02 -0.01 -0.21 -0.04 2.97 2.73 2kefA6 CYS 10 HB3 0.03 0.13 -0.01 -0.04 2.97 3.08 2kefA6 CYS 11 H 0.05 0.17 0.08 -0.55 8.50 8.25 2kefA6 CYS 11 HA 0.05 0.11 0.80 -0.75 4.58 4.77 2kefA6 CYS 11 HB2 0.03 -0.10 0.27 -0.04 2.97 3.13 2kefA6 CYS 11 HB3 0.02 0.16 0.24 -0.04 2.97 3.36 2kefA6 GLY 12 H 0.00 0.25 0.07 -0.55 8.43 8.21 2kefA6 GLY 12 HA2 -0.02 -0.11 0.01 -0.51 4.01 3.38 2kefA6 GLY 12 HA3 -0.00 0.20 0.92 -0.51 4.01 4.62 2kefA6 CYS 13 H -0.02 0.27 0.06 -0.55 8.50 8.27 2kefA6 CYS 13 HA -0.00 0.19 0.74 -0.75 4.58 4.75 2kefA6 CYS 13 HB2 -0.01 -0.02 -0.03 -0.04 2.97 2.86 2kefA6 CYS 13 HB3 -0.00 0.09 -0.27 -0.04 2.97 2.75 2kefA6 CYS 14 H 0.01 0.20 0.05 -0.55 8.50 8.21 2kefA6 CYS 14 HA 0.02 0.05 0.28 -0.75 4.58 4.17 2kefA6 CYS 14 HB2 -0.00 0.03 0.13 -0.04 2.97 3.09 2kefA6 CYS 14 HB3 -0.01 -0.02 -0.02 -0.04 2.97 2.88 2kefA6 HIS 15 H 0.07 -0.02 -0.58 -0.55 8.41 7.33 2kefA6 HIS 15 HA -0.01 -0.04 0.18 -0.75 4.63 4.00 2kefA6 HIS 15 HB2 -0.01 -0.07 -0.28 -0.04 3.26 2.86 2kefA6 HIS 15 HB3 -0.01 0.17 0.31 -0.04 3.20 3.63 2kefA6 HIS 15 HD2 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2kefA6 HIS 15 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.70 2kefA6 ARG 16 H -0.05 0.01 -0.28 -0.55 8.46 7.60 2kefA6 ARG 16 HA -0.07 0.11 0.61 -0.75 4.34 4.25 2kefA6 ARG 16 HB2 -0.03 0.25 -0.36 -0.04 1.90 1.72 2kefA6 ARG 16 HB3 -0.03 -0.17 0.15 -0.04 1.80 1.70 2kefA6 ARG 16 HG2 -0.02 -0.12 -0.35 -0.04 1.67 1.14 2kefA6 ARG 16 HG3 -0.02 -0.07 -0.06 -0.04 1.67 1.48 2kefA6 ARG 16 HD2 -0.06 -0.03 -0.07 -0.04 3.22 3.02 2kefA6 ARG 16 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2kefA6 SER 17 H -0.11 0.19 -0.04 -0.55 8.46 7.95 2kefA6 SER 17 HA -0.04 0.07 0.30 -0.75 4.49 4.07 2kefA6 SER 17 HB2 -0.07 0.01 0.07 -0.04 3.95 3.92 2kefA6 SER 17 HB3 -0.05 -0.06 0.10 -0.04 3.93 3.87 2kefA6 LYS 18 H -0.02 0.01 -0.16 -0.55 8.42 7.70 2kefA6 LYS 18 HA 0.01 0.07 0.34 -0.75 4.32 3.98 2kefA6 LYS 18 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 2kefA6 LYS 18 HB3 0.01 -0.10 0.10 -0.04 1.79 1.77 2kefA6 LYS 18 HG2 0.05 0.06 -0.00 -0.04 1.46 1.53 2kefA6 LYS 18 HG3 0.03 0.04 -0.15 -0.04 1.46 1.34 2kefA6 LYS 18 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2kefA6 LYS 18 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2kefA6 LYS 18 HE2 0.04 0.04 0.01 -0.04 2.99 3.03 2kefA6 LYS 18 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2kefA6 CYS 19 H 0.04 0.05 -0.12 -0.55 8.50 7.92 2kefA6 CYS 19 HA 0.08 0.16 0.49 -0.75 4.58 4.56 2kefA6 CYS 19 HB2 0.09 0.04 -0.47 -0.04 2.97 2.58 2kefA6 CYS 19 HB3 0.22 -0.06 -0.04 -0.04 2.97 3.05 2kefA6 GLY 20 H -0.02 0.61 0.34 -0.55 8.43 8.82 2kefA6 GLY 20 HA2 -0.33 0.17 0.82 -0.51 4.01 4.15 2kefA6 GLY 20 HA3 -0.18 0.06 0.30 -0.51 4.01 3.68 2kefA6 MET 21 H -0.59 0.17 0.14 -0.55 8.47 7.65 2kefA6 MET 21 HA -0.46 0.31 0.91 -0.75 4.52 4.53 2kefA6 MET 21 HB2 -0.94 -0.04 -0.09 -0.04 2.15 1.03 2kefA6 MET 21 HB3 -0.31 -0.01 0.06 -0.04 2.03 1.73 2kefA6 MET 21 HG2 -0.11 0.17 -0.26 -0.04 2.63 2.38 2kefA6 MET 21 HG3 -0.01 -0.07 -0.31 -0.04 2.56 2.12 2kefA6 MET 21 HE3 0.06 0.00 -0.10 -0.04 2.10 2.02 2kefA6 CYS 22 H -0.12 0.66 0.32 -0.55 8.50 8.82 2kefA6 CYS 22 HA -0.06 0.16 0.83 -0.75 4.58 4.75 2kefA6 CYS 22 HB2 -0.03 0.02 -0.13 -0.04 2.97 2.78 2kefA6 CYS 22 HB3 -0.03 0.00 0.04 -0.04 2.97 2.94 2kefA6 CYS 23 H -0.02 0.16 0.16 -0.55 8.50 8.25 2kefA6 CYS 23 HA 0.00 0.37 0.99 -0.75 4.58 5.19 2kefA6 CYS 23 HB2 0.00 0.01 0.03 -0.04 2.97 2.97 2kefA6 CYS 23 HB3 0.01 -0.04 -0.08 -0.04 2.97 2.82 2kefA6 LYS 24 H 0.03 0.46 0.28 -0.55 8.42 8.64 2kefA6 LYS 24 HA 0.01 0.11 0.40 -0.75 4.32 4.08 2kefA6 LYS 24 HB2 0.05 -0.03 0.30 -0.04 1.87 2.15 2kefA6 LYS 24 HB3 0.05 -0.01 0.08 -0.04 1.79 1.88 2kefA6 LYS 24 HG2 -0.01 0.02 0.15 -0.04 1.46 1.57 2kefA6 LYS 24 HG3 0.00 0.05 0.08 -0.04 1.46 1.55 2kefA6 LYS 24 HD2 -0.12 0.04 0.02 -0.04 1.69 1.58 2kefA6 LYS 24 HD3 0.01 -0.06 0.03 -0.04 1.68 1.63 2kefA6 LYS 24 HE2 0.01 0.03 -0.11 -0.04 2.99 2.88 2kefA6 LYS 24 HE3 -0.04 -0.02 0.07 -0.04 2.99 2.96 2kefA6 THR 25 H 0.02 -0.07 -0.62 -0.55 8.28 7.06 2kefA6 THR 25 HA 0.01 0.02 0.10 -0.75 4.39 3.77 2kefA6 THR 25 HB 0.00 -0.00 -0.11 -0.04 4.32 4.17 2kefA6 THR 25 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.02