============================================================================= 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 9.677 2.132 -1.044 -99.200 -91.000 PHE 4 1.000 6.487 3.978 -5.896 -99.200 -91.000 PHE 9 1.000 19.281 -9.539 -5.669 -99.200 -91.000 HIS 15 0.900 21.205 -8.318 -20.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA14 ASP 1 HA 0.02 -0.06 0.18 -0.75 4.63 4.02 2kefA14 ASP 1 HB2 0.03 -0.02 -0.05 -0.04 2.71 2.63 2kefA14 ASP 1 HB3 0.02 -0.04 0.02 -0.04 2.70 2.67 2kefA14 THR 2 H 0.06 0.25 0.06 -0.55 8.28 8.09 2kefA14 THR 2 HA 0.09 0.13 0.89 -0.75 4.39 4.75 2kefA14 THR 2 HB 0.04 -0.17 0.18 -0.04 4.32 4.33 2kefA14 THR 2 HG23 0.03 0.00 -0.18 -0.04 1.22 1.02 2kefA14 HIS 3 H 0.20 0.01 0.12 -0.55 8.41 8.20 2kefA14 HIS 3 HA -0.16 0.01 0.32 -0.75 4.63 4.05 2kefA14 HIS 3 HB2 0.08 0.01 0.06 -0.04 3.26 3.37 2kefA14 HIS 3 HB3 -0.72 -0.05 0.00 -0.04 3.20 2.39 2kefA14 HIS 3 HD2 -0.04 -0.01 0.04 -0.04 6.97 6.92 2kefA14 HIS 3 HE1 -0.04 0.00 0.01 -0.04 7.75 7.68 2kefA14 PHE 4 H -0.38 -0.08 -0.48 -0.55 8.34 6.85 2kefA14 PHE 4 HA 0.02 -0.19 0.31 -0.75 4.62 4.00 2kefA14 PHE 4 HB2 0.04 0.25 0.20 -0.04 3.15 3.60 2kefA14 PHE 4 HB3 0.02 -0.02 0.06 -0.04 3.06 3.08 2kefA14 PHE 4 HD2 0.05 0.10 -0.22 -0.04 7.28 7.17 2kefA14 PHE 4 HE2 0.06 0.00 -0.05 -0.04 7.38 7.35 2kefA14 PHE 4 HZ 0.06 0.00 -0.03 -0.04 7.32 7.31 2kefA14 PRO 5 HA 0.03 0.01 0.33 -0.51 4.44 4.30 2kefA14 PRO 5 HB2 -0.02 -0.16 -0.08 -0.04 2.28 1.98 2kefA14 PRO 5 HB3 0.02 0.07 -0.03 -0.04 2.02 2.04 2kefA14 PRO 5 HG2 0.01 0.06 -0.02 -0.04 2.03 2.03 2kefA14 PRO 5 HG3 0.02 0.06 0.03 -0.04 2.03 2.10 2kefA14 PRO 5 HD2 0.05 0.23 0.26 -0.04 3.68 4.17 2kefA14 PRO 5 HD3 0.06 0.09 0.17 -0.04 3.65 3.93 2kefA14 ILE 6 H -0.11 0.12 0.23 -0.55 8.25 7.94 2kefA14 ILE 6 HA -0.21 0.31 0.98 -0.75 4.18 4.50 2kefA14 ILE 6 HB -0.30 0.10 -0.07 -0.04 1.89 1.58 2kefA14 ILE 6 HG12 -0.54 -0.17 0.00 -0.04 1.49 0.75 2kefA14 ILE 6 HG13 -0.21 -0.03 0.19 -0.04 1.21 1.11 2kefA14 ILE 6 HG23 -0.69 -0.02 0.05 -0.04 0.93 0.23 2kefA14 ILE 6 HD13 -0.45 0.04 0.00 -0.04 0.88 0.44 2kefA14 CYS 7 H -0.15 0.25 0.11 -0.55 8.50 8.16 2kefA14 CYS 7 HA -0.10 0.32 0.98 -0.75 4.58 5.03 2kefA14 CYS 7 HB2 -0.07 0.00 -0.01 -0.04 2.97 2.85 2kefA14 CYS 7 HB3 -0.07 0.03 -0.05 -0.04 2.97 2.83 2kefA14 ILE 8 H -0.10 0.66 0.32 -0.55 8.25 8.58 2kefA14 ILE 8 HA -0.04 0.09 0.53 -0.75 4.18 4.01 2kefA14 ILE 8 HB 0.00 0.03 0.13 -0.04 1.89 2.01 2kefA14 ILE 8 HG12 -0.08 0.00 -0.14 -0.04 1.49 1.23 2kefA14 ILE 8 HG13 -0.12 -0.14 -0.55 -0.04 1.21 0.37 2kefA14 ILE 8 HG23 -0.07 -0.00 0.02 -0.04 0.93 0.84 2kefA14 ILE 8 HD13 -0.05 0.07 -0.18 -0.04 0.88 0.68 2kefA14 PHE 9 H 0.15 0.11 0.15 -0.55 8.34 8.20 2kefA14 PHE 9 HA -0.02 0.21 0.66 -0.75 4.62 4.72 2kefA14 PHE 9 HB2 -0.02 -0.03 0.09 -0.04 3.15 3.14 2kefA14 PHE 9 HB3 -0.01 0.02 -0.12 -0.04 3.06 2.91 2kefA14 PHE 9 HD2 -0.01 -0.01 -0.18 -0.04 7.28 7.04 2kefA14 PHE 9 HE2 -0.01 0.15 -0.15 -0.04 7.38 7.33 2kefA14 PHE 9 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 2kefA14 CYS 10 H 0.21 0.60 0.30 -0.55 8.50 9.06 2kefA14 CYS 10 HA 0.08 0.06 0.51 -0.75 4.58 4.48 2kefA14 CYS 10 HB2 0.03 -0.01 -0.21 -0.04 2.97 2.73 2kefA14 CYS 10 HB3 0.02 0.11 -0.04 -0.04 2.97 3.03 2kefA14 CYS 11 H 0.05 0.17 0.08 -0.55 8.50 8.25 2kefA14 CYS 11 HA 0.07 0.11 0.79 -0.75 4.58 4.79 2kefA14 CYS 11 HB2 0.03 -0.10 0.27 -0.04 2.97 3.13 2kefA14 CYS 11 HB3 0.03 0.17 0.25 -0.04 2.97 3.37 2kefA14 GLY 12 H 0.05 0.26 0.09 -0.55 8.43 8.27 2kefA14 GLY 12 HA2 0.03 -0.10 0.05 -0.51 4.01 3.49 2kefA14 GLY 12 HA3 0.02 0.19 0.93 -0.51 4.01 4.64 2kefA14 CYS 13 H 0.03 0.28 0.07 -0.55 8.50 8.34 2kefA14 CYS 13 HA 0.01 0.18 0.72 -0.75 4.58 4.74 2kefA14 CYS 13 HB2 -0.01 -0.02 -0.03 -0.04 2.97 2.86 2kefA14 CYS 13 HB3 0.00 0.08 -0.28 -0.04 2.97 2.73 2kefA14 CYS 14 H 0.00 0.20 0.04 -0.55 8.50 8.19 2kefA14 CYS 14 HA 0.02 0.05 0.27 -0.75 4.58 4.16 2kefA14 CYS 14 HB2 0.00 0.04 0.11 -0.04 2.97 3.08 2kefA14 CYS 14 HB3 -0.01 0.01 -0.03 -0.04 2.97 2.89 2kefA14 HIS 15 H 0.05 -0.02 -0.53 -0.55 8.41 7.36 2kefA14 HIS 15 HA -0.00 -0.05 0.19 -0.75 4.63 4.01 2kefA14 HIS 15 HB2 -0.01 -0.06 -0.25 -0.04 3.26 2.90 2kefA14 HIS 15 HB3 -0.01 0.17 0.28 -0.04 3.20 3.60 2kefA14 HIS 15 HD2 -0.00 0.01 -0.01 -0.04 6.97 6.92 2kefA14 HIS 15 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 2kefA14 ARG 16 H 0.09 0.01 -0.27 -0.55 8.46 7.73 2kefA14 ARG 16 HA 0.06 0.10 0.59 -0.75 4.34 4.33 2kefA14 ARG 16 HB2 0.03 0.26 -0.38 -0.04 1.90 1.77 2kefA14 ARG 16 HB3 0.04 -0.18 0.15 -0.04 1.80 1.77 2kefA14 ARG 16 HG2 0.06 -0.14 -0.36 -0.04 1.67 1.18 2kefA14 ARG 16 HG3 0.03 -0.06 -0.04 -0.04 1.67 1.56 2kefA14 ARG 16 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 2kefA14 ARG 16 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 2kefA14 SER 17 H 0.09 0.19 -0.03 -0.55 8.46 8.16 2kefA14 SER 17 HA 0.04 0.07 0.32 -0.75 4.49 4.16 2kefA14 SER 17 HB2 0.03 0.08 -0.05 -0.04 3.95 3.97 2kefA14 SER 17 HB3 0.04 0.04 0.06 -0.04 3.93 4.02 2kefA14 LYS 18 H 0.04 0.02 -0.13 -0.55 8.42 7.79 2kefA14 LYS 18 HA 0.03 0.07 0.34 -0.75 4.32 4.00 2kefA14 LYS 18 HB2 0.03 0.00 0.10 -0.04 1.87 1.95 2kefA14 LYS 18 HB3 0.04 -0.10 0.11 -0.04 1.79 1.80 2kefA14 LYS 18 HG2 0.04 0.06 -0.01 -0.04 1.46 1.52 2kefA14 LYS 18 HG3 0.03 0.04 -0.15 -0.04 1.46 1.33 2kefA14 LYS 18 HD2 0.02 -0.02 0.01 -0.04 1.69 1.67 2kefA14 LYS 18 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2kefA14 LYS 18 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 2kefA14 LYS 18 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2kefA14 CYS 19 H 0.07 0.05 -0.13 -0.55 8.50 7.95 2kefA14 CYS 19 HA 0.12 0.17 0.48 -0.75 4.58 4.59 2kefA14 CYS 19 HB2 0.05 0.03 -0.48 -0.04 2.97 2.52 2kefA14 CYS 19 HB3 0.10 -0.05 -0.05 -0.04 2.97 2.92 2kefA14 GLY 20 H 0.12 0.60 0.33 -0.55 8.43 8.94 2kefA14 GLY 20 HA2 0.11 0.18 0.88 -0.51 4.01 4.66 2kefA14 GLY 20 HA3 -0.04 0.07 0.30 -0.51 4.01 3.83 2kefA14 MET 21 H -0.55 0.19 0.14 -0.55 8.47 7.71 2kefA14 MET 21 HA -0.50 0.32 0.98 -0.75 4.52 4.57 2kefA14 MET 21 HB2 -1.77 -0.05 -0.11 -0.04 2.15 0.18 2kefA14 MET 21 HB3 -0.53 0.00 0.05 -0.04 2.03 1.51 2kefA14 MET 21 HG2 -0.24 0.10 -0.31 -0.04 2.63 2.14 2kefA14 MET 21 HG3 -0.27 -0.15 -0.44 -0.04 2.56 1.66 2kefA14 MET 21 HE3 -0.11 -0.01 -0.18 -0.04 2.10 1.76 2kefA14 CYS 22 H -0.17 0.64 0.31 -0.55 8.50 8.74 2kefA14 CYS 22 HA -0.10 0.13 0.66 -0.75 4.58 4.51 2kefA14 CYS 22 HB2 -0.07 -0.04 -0.18 -0.04 2.97 2.64 2kefA14 CYS 22 HB3 -0.05 0.02 0.05 -0.04 2.97 2.94 2kefA14 CYS 23 H -0.06 0.17 0.14 -0.55 8.50 8.21 2kefA14 CYS 23 HA -0.07 0.36 0.91 -0.75 4.58 5.02 2kefA14 CYS 23 HB2 -0.03 0.02 0.01 -0.04 2.97 2.92 2kefA14 CYS 23 HB3 -0.04 -0.03 -0.14 -0.04 2.97 2.72 2kefA14 LYS 24 H -0.06 0.45 0.24 -0.55 8.42 8.50 2kefA14 LYS 24 HA -0.02 0.10 0.39 -0.75 4.32 4.04 2kefA14 LYS 24 HB2 -0.05 0.06 0.27 -0.04 1.87 2.10 2kefA14 LYS 24 HB3 -0.00 -0.08 0.11 -0.04 1.79 1.77 2kefA14 LYS 24 HG2 0.01 0.03 0.16 -0.04 1.46 1.62 2kefA14 LYS 24 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 2kefA14 LYS 24 HD2 0.04 -0.00 -0.07 -0.04 1.69 1.62 2kefA14 LYS 24 HD3 0.05 0.03 0.03 -0.04 1.68 1.75 2kefA14 LYS 24 HE2 0.09 -0.16 0.06 -0.04 2.99 2.93 2kefA14 LYS 24 HE3 0.15 0.07 -0.01 -0.04 2.99 3.16 2kefA14 THR 25 H -0.02 -0.05 -0.64 -0.55 8.28 7.03 2kefA14 THR 25 HA 0.00 0.05 0.10 -0.75 4.39 3.78 2kefA14 THR 25 HB -0.01 0.00 -0.12 -0.04 4.32 4.15 2kefA14 THR 25 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.02