============================================================================= 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 6.541 7.479 -2.101 -99.200 -91.000 PHE 4 1.000 5.399 4.899 -8.109 -99.200 -91.000 PHE 9 1.000 19.205 -9.411 -5.698 -99.200 -91.000 HIS 15 0.900 21.427 -8.246 -20.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA15 ASP 1 HA 0.03 -0.05 0.19 -0.75 4.63 4.04 2kefA15 ASP 1 HB2 -0.01 -0.02 0.02 -0.04 2.71 2.66 2kefA15 ASP 1 HB3 -0.04 -0.01 -0.11 -0.04 2.70 2.51 2kefA15 THR 2 H 0.01 0.20 0.11 -0.55 8.28 8.05 2kefA15 THR 2 HA -0.01 0.06 0.63 -0.75 4.39 4.31 2kefA15 THR 2 HB 0.04 0.10 -0.11 -0.04 4.32 4.31 2kefA15 THR 2 HG23 0.12 -0.01 -0.05 -0.04 1.22 1.24 2kefA15 HIS 3 H 0.01 0.08 0.11 -0.55 8.41 8.07 2kefA15 HIS 3 HA -0.67 0.10 0.47 -0.75 4.63 3.78 2kefA15 HIS 3 HB2 -0.13 -0.03 0.13 -0.04 3.26 3.19 2kefA15 HIS 3 HB3 -0.14 0.07 -0.01 -0.04 3.20 3.08 2kefA15 HIS 3 HD2 -0.18 0.09 0.10 -0.04 6.97 6.94 2kefA15 HIS 3 HE1 -0.08 -0.01 -0.00 -0.04 7.75 7.61 2kefA15 PHE 4 H -0.26 0.24 0.20 -0.55 8.34 7.97 2kefA15 PHE 4 HA 0.06 0.05 0.16 -0.75 4.62 4.13 2kefA15 PHE 4 HB2 0.02 -0.04 0.01 -0.04 3.15 3.10 2kefA15 PHE 4 HB3 0.02 0.12 0.02 -0.04 3.06 3.18 2kefA15 PHE 4 HD2 0.01 0.05 -0.20 -0.04 7.28 7.10 2kefA15 PHE 4 HE2 -0.03 -0.02 0.00 -0.04 7.38 7.29 2kefA15 PHE 4 HZ -0.05 -0.03 -0.01 -0.04 7.32 7.19 2kefA15 PRO 5 HA 0.20 0.11 0.34 -0.51 4.44 4.58 2kefA15 PRO 5 HB2 0.06 -0.16 0.00 -0.04 2.28 2.14 2kefA15 PRO 5 HB3 0.07 0.10 -0.07 -0.04 2.02 2.08 2kefA15 PRO 5 HG2 0.06 -0.01 -0.03 -0.04 2.03 2.01 2kefA15 PRO 5 HG3 0.06 0.21 0.01 -0.04 2.03 2.27 2kefA15 PRO 5 HD2 0.11 0.10 0.30 -0.04 3.68 4.16 2kefA15 PRO 5 HD3 0.14 0.14 0.19 -0.04 3.65 4.07 2kefA15 ILE 6 H 0.08 0.10 0.26 -0.55 8.25 8.14 2kefA15 ILE 6 HA 0.05 0.16 0.64 -0.75 4.18 4.28 2kefA15 ILE 6 HB 0.05 0.05 -0.12 -0.04 1.89 1.83 2kefA15 ILE 6 HG12 0.16 0.07 -0.39 -0.04 1.49 1.29 2kefA15 ILE 6 HG13 0.11 -0.13 0.02 -0.04 1.21 1.17 2kefA15 ILE 6 HG23 0.05 0.04 -0.03 -0.04 0.93 0.94 2kefA15 ILE 6 HD13 0.10 0.04 -0.07 -0.04 0.88 0.92 2kefA15 CYS 7 H 0.02 0.22 0.14 -0.55 8.50 8.33 2kefA15 CYS 7 HA -0.01 0.31 1.00 -0.75 4.58 5.13 2kefA15 CYS 7 HB2 -0.00 -0.04 0.04 -0.04 2.97 2.92 2kefA15 CYS 7 HB3 -0.01 0.04 -0.04 -0.04 2.97 2.92 2kefA15 ILE 8 H -0.02 0.65 0.33 -0.55 8.25 8.66 2kefA15 ILE 8 HA 0.03 0.10 0.59 -0.75 4.18 4.16 2kefA15 ILE 8 HB 0.08 -0.02 0.16 -0.04 1.89 2.06 2kefA15 ILE 8 HG12 0.03 -0.08 -0.32 -0.04 1.49 1.08 2kefA15 ILE 8 HG13 0.03 0.04 -0.16 -0.04 1.21 1.08 2kefA15 ILE 8 HG23 0.05 -0.00 -0.08 -0.04 0.93 0.86 2kefA15 ILE 8 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 2kefA15 PHE 9 H 0.20 0.12 0.16 -0.55 8.34 8.26 2kefA15 PHE 9 HA 0.01 0.22 0.75 -0.75 4.62 4.85 2kefA15 PHE 9 HB2 0.01 -0.03 0.08 -0.04 3.15 3.17 2kefA15 PHE 9 HB3 0.01 0.03 -0.12 -0.04 3.06 2.93 2kefA15 PHE 9 HD2 0.01 -0.00 -0.20 -0.04 7.28 7.04 2kefA15 PHE 9 HE2 0.01 0.15 -0.15 -0.04 7.38 7.34 2kefA15 PHE 9 HZ 0.01 0.02 -0.03 -0.04 7.32 7.27 2kefA15 CYS 10 H 0.22 0.63 0.31 -0.55 8.50 9.10 2kefA15 CYS 10 HA 0.10 0.07 0.55 -0.75 4.58 4.55 2kefA15 CYS 10 HB2 0.04 -0.02 -0.21 -0.04 2.97 2.74 2kefA15 CYS 10 HB3 0.05 0.11 -0.05 -0.04 2.97 3.04 2kefA15 CYS 11 H 0.06 0.17 0.07 -0.55 8.50 8.26 2kefA15 CYS 11 HA 0.08 0.12 0.81 -0.75 4.58 4.83 2kefA15 CYS 11 HB2 0.04 -0.10 0.27 -0.04 2.97 3.13 2kefA15 CYS 11 HB3 0.03 0.14 0.26 -0.04 2.97 3.37 2kefA15 GLY 12 H 0.05 0.23 0.09 -0.55 8.43 8.26 2kefA15 GLY 12 HA2 0.02 -0.08 0.13 -0.51 4.01 3.58 2kefA15 GLY 12 HA3 0.02 0.17 0.96 -0.51 4.01 4.65 2kefA15 CYS 13 H 0.03 0.30 0.09 -0.55 8.50 8.38 2kefA15 CYS 13 HA 0.01 0.18 0.72 -0.75 4.58 4.73 2kefA15 CYS 13 HB2 0.00 -0.03 0.00 -0.04 2.97 2.90 2kefA15 CYS 13 HB3 0.02 0.06 -0.32 -0.04 2.97 2.69 2kefA15 CYS 14 H 0.01 0.19 0.04 -0.55 8.50 8.19 2kefA15 CYS 14 HA 0.03 0.04 0.27 -0.75 4.58 4.16 2kefA15 CYS 14 HB2 0.01 0.04 0.11 -0.04 2.97 3.08 2kefA15 CYS 14 HB3 -0.00 0.01 -0.02 -0.04 2.97 2.91 2kefA15 HIS 15 H 0.04 -0.01 -0.49 -0.55 8.41 7.41 2kefA15 HIS 15 HA -0.00 -0.05 0.19 -0.75 4.63 4.01 2kefA15 HIS 15 HB2 -0.00 -0.06 -0.21 -0.04 3.26 2.94 2kefA15 HIS 15 HB3 -0.00 0.17 0.23 -0.04 3.20 3.56 2kefA15 HIS 15 HD2 -0.00 0.00 -0.02 -0.04 6.97 6.90 2kefA15 HIS 15 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 2kefA15 ARG 16 H 0.06 0.02 -0.29 -0.55 8.46 7.70 2kefA15 ARG 16 HA 0.10 0.06 0.53 -0.75 4.34 4.28 2kefA15 ARG 16 HB2 0.05 0.28 -0.42 -0.04 1.90 1.77 2kefA15 ARG 16 HB3 0.05 -0.18 0.10 -0.04 1.80 1.74 2kefA15 ARG 16 HG2 0.04 0.14 0.06 -0.04 1.67 1.88 2kefA15 ARG 16 HG3 0.04 -0.05 -0.11 -0.04 1.67 1.51 2kefA15 ARG 16 HD2 0.08 0.12 -0.36 -0.04 3.22 3.02 2kefA15 ARG 16 HD3 0.07 -0.07 -0.43 -0.04 3.22 2.74 2kefA15 SER 17 H 0.07 0.17 -0.01 -0.55 8.46 8.15 2kefA15 SER 17 HA 0.02 0.08 0.34 -0.75 4.49 4.19 2kefA15 SER 17 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 2kefA15 SER 17 HB3 0.04 -0.08 0.13 -0.04 3.93 3.97 2kefA15 LYS 18 H 0.05 0.02 -0.07 -0.55 8.42 7.86 2kefA15 LYS 18 HA 0.03 0.06 0.33 -0.75 4.32 3.99 2kefA15 LYS 18 HB2 0.04 0.00 0.11 -0.04 1.87 1.97 2kefA15 LYS 18 HB3 0.05 -0.10 0.11 -0.04 1.79 1.81 2kefA15 LYS 18 HG2 0.05 0.06 -0.00 -0.04 1.46 1.53 2kefA15 LYS 18 HG3 0.03 0.04 -0.15 -0.04 1.46 1.34 2kefA15 LYS 18 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 2kefA15 LYS 18 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2kefA15 LYS 18 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 2kefA15 LYS 18 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 2kefA15 CYS 19 H 0.09 0.06 -0.14 -0.55 8.50 7.95 2kefA15 CYS 19 HA 0.13 0.18 0.48 -0.75 4.58 4.62 2kefA15 CYS 19 HB2 0.06 0.02 -0.48 -0.04 2.97 2.53 2kefA15 CYS 19 HB3 0.11 -0.05 -0.05 -0.04 2.97 2.93 2kefA15 GLY 20 H 0.14 0.59 0.32 -0.55 8.43 8.93 2kefA15 GLY 20 HA2 0.14 0.18 0.90 -0.51 4.01 4.71 2kefA15 GLY 20 HA3 -0.02 0.07 0.29 -0.51 4.01 3.85 2kefA15 MET 21 H -0.52 0.18 0.15 -0.55 8.47 7.74 2kefA15 MET 21 HA -0.52 0.32 1.03 -0.75 4.52 4.60 2kefA15 MET 21 HB2 -1.90 -0.05 -0.10 -0.04 2.15 0.06 2kefA15 MET 21 HB3 -0.52 -0.01 0.06 -0.04 2.03 1.52 2kefA15 MET 21 HG2 -0.23 0.20 -0.25 -0.04 2.63 2.31 2kefA15 MET 21 HG3 -0.23 -0.08 -0.32 -0.04 2.56 1.89 2kefA15 MET 21 HE3 0.00 -0.00 -0.15 -0.04 2.10 1.91 2kefA15 CYS 22 H -0.14 0.66 0.33 -0.55 8.50 8.80 2kefA15 CYS 22 HA -0.08 0.12 0.69 -0.75 4.58 4.56 2kefA15 CYS 22 HB2 -0.05 -0.02 -0.15 -0.04 2.97 2.70 2kefA15 CYS 22 HB3 -0.03 0.01 0.06 -0.04 2.97 2.97 2kefA15 CYS 23 H -0.03 0.17 0.16 -0.55 8.50 8.25 2kefA15 CYS 23 HA -0.00 0.37 0.98 -0.75 4.58 5.17 2kefA15 CYS 23 HB2 -0.00 0.01 0.03 -0.04 2.97 2.97 2kefA15 CYS 23 HB3 0.01 -0.04 -0.09 -0.04 2.97 2.81 2kefA15 LYS 24 H 0.02 0.48 0.29 -0.55 8.42 8.66 2kefA15 LYS 24 HA 0.00 0.11 0.40 -0.75 4.32 4.07 2kefA15 LYS 24 HB2 0.05 -0.06 0.30 -0.04 1.87 2.12 2kefA15 LYS 24 HB3 0.04 -0.00 0.06 -0.04 1.79 1.85 2kefA15 LYS 24 HG2 -0.02 0.02 0.11 -0.04 1.46 1.52 2kefA15 LYS 24 HG3 0.00 0.03 0.09 -0.04 1.46 1.54 2kefA15 LYS 24 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 2kefA15 LYS 24 HD3 -0.06 0.04 0.02 -0.04 1.68 1.64 2kefA15 LYS 24 HE2 0.05 0.01 0.07 -0.04 2.99 3.08 2kefA15 LYS 24 HE3 0.15 0.02 0.04 -0.04 2.99 3.16 2kefA15 THR 25 H 0.02 -0.06 -0.63 -0.55 8.28 7.06 2kefA15 THR 25 HA 0.01 0.02 0.10 -0.75 4.39 3.77 2kefA15 THR 25 HB 0.00 0.00 -0.11 -0.04 4.32 4.17 2kefA15 THR 25 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.02