============================================================================= 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 12.398 7.950 -1.424 -99.200 -91.000 PHE 4 1.000 7.794 3.721 -7.096 -99.200 -91.000 PHE 9 1.000 19.199 -9.467 -5.656 -99.200 -91.000 HIS 15 0.900 21.093 -8.176 -20.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA3 ASP 1 HA 0.06 0.00 0.17 -0.75 4.63 4.11 2kefA3 ASP 1 HB2 0.08 -0.13 0.06 -0.04 2.71 2.68 2kefA3 ASP 1 HB3 0.09 0.03 -0.09 -0.04 2.70 2.68 2kefA3 THR 2 H 0.12 0.11 0.05 -0.55 8.28 8.01 2kefA3 THR 2 HA 0.18 -0.04 0.31 -0.75 4.39 4.08 2kefA3 THR 2 HB 0.04 0.22 0.28 -0.04 4.32 4.82 2kefA3 THR 2 HG23 -0.05 -0.03 0.02 -0.04 1.22 1.12 2kefA3 HIS 3 H 0.31 0.07 -0.05 -0.55 8.41 8.20 2kefA3 HIS 3 HA 0.12 0.24 0.89 -0.75 4.63 5.13 2kefA3 HIS 3 HB2 0.05 -0.02 -0.09 -0.04 3.26 3.16 2kefA3 HIS 3 HB3 0.01 -0.04 0.16 -0.04 3.20 3.29 2kefA3 HIS 3 HD2 -0.02 0.03 -0.13 -0.04 6.97 6.80 2kefA3 HIS 3 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 2kefA3 PHE 4 H 0.14 0.28 0.03 -0.55 8.34 8.25 2kefA3 PHE 4 HA 0.01 0.18 0.66 -0.75 4.62 4.71 2kefA3 PHE 4 HB2 -0.03 0.04 -0.05 -0.04 3.15 3.07 2kefA3 PHE 4 HB3 -0.02 0.01 -0.02 -0.04 3.06 3.00 2kefA3 PHE 4 HD2 0.01 -0.09 -0.37 -0.04 7.28 6.79 2kefA3 PHE 4 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.28 2kefA3 PHE 4 HZ 0.02 0.01 -0.04 -0.04 7.32 7.26 2kefA3 PRO 5 HA 0.14 0.09 0.30 -0.51 4.44 4.46 2kefA3 PRO 5 HB2 -0.01 -0.23 0.03 -0.04 2.28 2.02 2kefA3 PRO 5 HB3 0.06 0.25 -0.07 -0.04 2.02 2.22 2kefA3 PRO 5 HG2 -0.00 -0.00 -0.05 -0.04 2.03 1.93 2kefA3 PRO 5 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 2kefA3 PRO 5 HD2 0.00 0.11 0.27 -0.04 3.68 4.02 2kefA3 PRO 5 HD3 0.03 0.16 0.17 -0.04 3.65 3.97 2kefA3 ILE 6 H -0.22 0.08 0.22 -0.55 8.25 7.79 2kefA3 ILE 6 HA -0.18 0.28 1.02 -0.75 4.18 4.55 2kefA3 ILE 6 HB -0.24 0.03 -0.07 -0.04 1.89 1.57 2kefA3 ILE 6 HG12 -1.86 0.02 -0.06 -0.04 1.49 -0.45 2kefA3 ILE 6 HG13 -0.42 -0.11 0.18 -0.04 1.21 0.82 2kefA3 ILE 6 HG23 -0.35 0.08 0.04 -0.04 0.93 0.67 2kefA3 ILE 6 HD13 -0.32 0.02 -0.02 -0.04 0.88 0.52 2kefA3 CYS 7 H -0.08 0.25 0.15 -0.55 8.50 8.27 2kefA3 CYS 7 HA -0.07 0.32 1.00 -0.75 4.58 5.08 2kefA3 CYS 7 HB2 -0.04 -0.02 0.02 -0.04 2.97 2.89 2kefA3 CYS 7 HB3 -0.05 0.03 -0.02 -0.04 2.97 2.88 2kefA3 ILE 8 H -0.07 0.63 0.33 -0.55 8.25 8.60 2kefA3 ILE 8 HA -0.00 0.10 0.60 -0.75 4.18 4.12 2kefA3 ILE 8 HB 0.04 -0.04 0.17 -0.04 1.89 2.02 2kefA3 ILE 8 HG12 -0.05 -0.08 -0.31 -0.04 1.49 1.01 2kefA3 ILE 8 HG13 -0.01 0.06 -0.16 -0.04 1.21 1.06 2kefA3 ILE 8 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.85 2kefA3 ILE 8 HD13 -0.00 0.00 -0.06 -0.04 0.88 0.78 2kefA3 PHE 9 H 0.17 0.11 0.16 -0.55 8.34 8.23 2kefA3 PHE 9 HA -0.01 0.21 0.72 -0.75 4.62 4.79 2kefA3 PHE 9 HB2 -0.01 -0.03 0.09 -0.04 3.15 3.15 2kefA3 PHE 9 HB3 -0.01 0.02 -0.11 -0.04 3.06 2.93 2kefA3 PHE 9 HD2 -0.01 -0.01 -0.17 -0.04 7.28 7.06 2kefA3 PHE 9 HE2 -0.01 0.14 -0.17 -0.04 7.38 7.30 2kefA3 PHE 9 HZ -0.01 0.02 -0.03 -0.04 7.32 7.27 2kefA3 CYS 10 H 0.23 0.54 0.28 -0.55 8.50 9.00 2kefA3 CYS 10 HA 0.09 0.05 0.48 -0.75 4.58 4.45 2kefA3 CYS 10 HB2 0.04 -0.01 -0.21 -0.04 2.97 2.74 2kefA3 CYS 10 HB3 0.04 0.12 -0.01 -0.04 2.97 3.09 2kefA3 CYS 11 H 0.05 0.17 0.08 -0.55 8.50 8.25 2kefA3 CYS 11 HA 0.06 0.11 0.80 -0.75 4.58 4.79 2kefA3 CYS 11 HB2 0.03 -0.10 0.27 -0.04 2.97 3.13 2kefA3 CYS 11 HB3 0.02 0.17 0.25 -0.04 2.97 3.37 2kefA3 GLY 12 H 0.03 0.25 0.06 -0.55 8.43 8.23 2kefA3 GLY 12 HA2 0.01 -0.11 0.02 -0.51 4.01 3.42 2kefA3 GLY 12 HA3 0.02 0.19 0.93 -0.51 4.01 4.64 2kefA3 CYS 13 H 0.02 0.28 0.05 -0.55 8.50 8.30 2kefA3 CYS 13 HA 0.02 0.19 0.73 -0.75 4.58 4.77 2kefA3 CYS 13 HB2 0.01 -0.02 -0.04 -0.04 2.97 2.88 2kefA3 CYS 13 HB3 0.02 0.08 -0.27 -0.04 2.97 2.75 2kefA3 CYS 14 H 0.02 0.20 0.04 -0.55 8.50 8.21 2kefA3 CYS 14 HA 0.03 0.04 0.27 -0.75 4.58 4.17 2kefA3 CYS 14 HB2 0.01 0.04 0.11 -0.04 2.97 3.09 2kefA3 CYS 14 HB3 -0.00 0.01 -0.03 -0.04 2.97 2.90 2kefA3 HIS 15 H 0.10 -0.02 -0.55 -0.55 8.41 7.40 2kefA3 HIS 15 HA 0.00 -0.05 0.19 -0.75 4.63 4.01 2kefA3 HIS 15 HB2 -0.00 -0.06 -0.25 -0.04 3.26 2.91 2kefA3 HIS 15 HB3 -0.00 0.18 0.28 -0.04 3.20 3.61 2kefA3 HIS 15 HD2 -0.00 0.02 0.04 -0.04 6.97 6.99 2kefA3 HIS 15 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 2kefA3 ARG 16 H 0.00 0.01 -0.28 -0.55 8.46 7.64 2kefA3 ARG 16 HA -0.08 0.10 0.58 -0.75 4.34 4.18 2kefA3 ARG 16 HB2 -0.01 0.26 -0.38 -0.04 1.90 1.73 2kefA3 ARG 16 HB3 0.00 -0.18 0.14 -0.04 1.80 1.73 2kefA3 ARG 16 HG2 0.03 -0.14 -0.37 -0.04 1.67 1.15 2kefA3 ARG 16 HG3 -0.01 -0.06 -0.04 -0.04 1.67 1.52 2kefA3 ARG 16 HD2 -0.03 -0.04 -0.07 -0.04 3.22 3.05 2kefA3 ARG 16 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 2kefA3 SER 17 H -0.09 0.19 -0.03 -0.55 8.46 7.98 2kefA3 SER 17 HA -0.01 0.07 0.31 -0.75 4.49 4.10 2kefA3 SER 17 HB2 -0.04 0.01 0.08 -0.04 3.95 3.95 2kefA3 SER 17 HB3 -0.04 -0.06 0.10 -0.04 3.93 3.89 2kefA3 LYS 18 H -0.02 0.01 -0.15 -0.55 8.42 7.70 2kefA3 LYS 18 HA 0.00 0.07 0.34 -0.75 4.32 3.98 2kefA3 LYS 18 HB2 -0.00 -0.00 0.09 -0.04 1.87 1.92 2kefA3 LYS 18 HB3 0.01 -0.09 0.10 -0.04 1.79 1.77 2kefA3 LYS 18 HG2 0.03 0.06 -0.00 -0.04 1.46 1.51 2kefA3 LYS 18 HG3 0.01 0.05 -0.17 -0.04 1.46 1.31 2kefA3 LYS 18 HD2 0.00 -0.02 0.02 -0.04 1.69 1.64 2kefA3 LYS 18 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2kefA3 LYS 18 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2kefA3 LYS 18 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2kefA3 CYS 19 H 0.05 0.05 -0.12 -0.55 8.50 7.94 2kefA3 CYS 19 HA 0.10 0.17 0.50 -0.75 4.58 4.60 2kefA3 CYS 19 HB2 0.04 0.03 -0.48 -0.04 2.97 2.52 2kefA3 CYS 19 HB3 0.10 -0.05 -0.05 -0.04 2.97 2.93 2kefA3 GLY 20 H 0.11 0.60 0.34 -0.55 8.43 8.94 2kefA3 GLY 20 HA2 0.11 0.17 0.85 -0.51 4.01 4.62 2kefA3 GLY 20 HA3 -0.05 0.07 0.30 -0.51 4.01 3.82 2kefA3 MET 21 H -0.55 0.18 0.15 -0.55 8.47 7.70 2kefA3 MET 21 HA -0.52 0.33 1.03 -0.75 4.52 4.60 2kefA3 MET 21 HB2 -1.81 -0.05 -0.10 -0.04 2.15 0.14 2kefA3 MET 21 HB3 -0.52 -0.01 0.05 -0.04 2.03 1.51 2kefA3 MET 21 HG2 -0.23 0.14 -0.26 -0.04 2.63 2.23 2kefA3 MET 21 HG3 -0.25 -0.13 -0.42 -0.04 2.56 1.72 2kefA3 MET 21 HE3 -0.11 -0.01 -0.20 -0.04 2.10 1.73 2kefA3 CYS 22 H -0.16 0.66 0.33 -0.55 8.50 8.78 2kefA3 CYS 22 HA -0.09 0.12 0.65 -0.75 4.58 4.51 2kefA3 CYS 22 HB2 -0.06 -0.03 -0.19 -0.04 2.97 2.65 2kefA3 CYS 22 HB3 -0.04 0.02 0.04 -0.04 2.97 2.95 2kefA3 CYS 23 H -0.04 0.16 0.15 -0.55 8.50 8.22 2kefA3 CYS 23 HA -0.05 0.37 0.93 -0.75 4.58 5.07 2kefA3 CYS 23 HB2 -0.02 0.01 0.01 -0.04 2.97 2.93 2kefA3 CYS 23 HB3 -0.03 -0.02 -0.13 -0.04 2.97 2.74 2kefA3 LYS 24 H -0.05 0.47 0.25 -0.55 8.42 8.54 2kefA3 LYS 24 HA 0.01 0.09 0.39 -0.75 4.32 4.06 2kefA3 LYS 24 HB2 -0.01 0.08 0.25 -0.04 1.87 2.14 2kefA3 LYS 24 HB3 0.06 -0.10 0.13 -0.04 1.79 1.84 2kefA3 LYS 24 HG2 0.07 0.02 0.17 -0.04 1.46 1.67 2kefA3 LYS 24 HG3 0.13 0.02 0.08 -0.04 1.46 1.64 2kefA3 LYS 24 HD2 0.21 0.01 0.01 -0.04 1.69 1.88 2kefA3 LYS 24 HD3 0.31 -0.06 -0.01 -0.04 1.68 1.88 2kefA3 LYS 24 HE2 0.08 0.07 -0.22 -0.04 2.99 2.88 2kefA3 LYS 24 HE3 0.07 -0.03 0.05 -0.04 2.99 3.04 2kefA3 THR 25 H 0.00 -0.07 -0.63 -0.55 8.28 7.03 2kefA3 THR 25 HA 0.01 0.03 0.11 -0.75 4.39 3.79 2kefA3 THR 25 HB -0.00 0.00 -0.11 -0.04 4.32 4.17 2kefA3 THR 25 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03