============================================================================= 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 15.125 5.023 -2.052 -99.200 -91.000 PHE 4 1.000 8.938 7.660 -7.558 -99.200 -91.000 PHE 9 1.000 19.125 -9.656 -5.609 -99.200 -91.000 HIS 15 0.900 21.141 -7.879 -21.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kefA18 ASP 1 HA 0.01 -0.03 0.16 -0.75 4.63 4.02 2kefA18 ASP 1 HB2 0.01 -0.01 0.04 -0.04 2.71 2.71 2kefA18 ASP 1 HB3 0.02 -0.01 -0.04 -0.04 2.70 2.63 2kefA18 THR 2 H 0.03 0.22 0.03 -0.55 8.28 8.02 2kefA18 THR 2 HA 0.08 0.15 0.89 -0.75 4.39 4.75 2kefA18 THR 2 HB 0.08 0.01 0.06 -0.04 4.32 4.43 2kefA18 THR 2 HG23 0.04 0.00 -0.05 -0.04 1.22 1.18 2kefA18 HIS 3 H 0.13 0.26 0.05 -0.55 8.41 8.30 2kefA18 HIS 3 HA 0.08 0.17 0.66 -0.75 4.63 4.78 2kefA18 HIS 3 HB2 0.01 -0.02 -0.27 -0.04 3.26 2.95 2kefA18 HIS 3 HB3 -0.00 0.08 -0.03 -0.04 3.20 3.20 2kefA18 HIS 3 HD2 0.04 0.11 0.14 -0.04 6.97 7.21 2kefA18 HIS 3 HE1 0.02 -0.04 -0.00 -0.04 7.75 7.68 2kefA18 PHE 4 H -0.40 0.27 -0.04 -0.55 8.34 7.62 2kefA18 PHE 4 HA -0.04 -0.13 0.30 -0.75 4.62 3.99 2kefA18 PHE 4 HB2 -0.06 0.03 -0.50 -0.04 3.15 2.59 2kefA18 PHE 4 HB3 -0.08 -0.01 0.08 -0.04 3.06 3.00 2kefA18 PHE 4 HD2 -0.02 0.07 -0.02 -0.04 7.28 7.26 2kefA18 PHE 4 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.33 2kefA18 PHE 4 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 2kefA18 PRO 5 HA -0.27 0.16 0.26 -0.51 4.44 4.08 2kefA18 PRO 5 HB2 -0.05 -0.18 -0.04 -0.04 2.28 1.97 2kefA18 PRO 5 HB3 -0.05 0.26 0.00 -0.04 2.02 2.19 2kefA18 PRO 5 HG2 0.01 0.01 -0.04 -0.04 2.03 1.97 2kefA18 PRO 5 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 2kefA18 PRO 5 HD2 -0.03 0.12 0.31 -0.04 3.68 4.04 2kefA18 PRO 5 HD3 0.04 0.13 0.20 -0.04 3.65 3.98 2kefA18 ILE 6 H -0.14 0.13 0.10 -0.55 8.25 7.79 2kefA18 ILE 6 HA 0.12 0.20 0.88 -0.75 4.18 4.62 2kefA18 ILE 6 HB -0.07 -0.02 0.07 -0.04 1.89 1.83 2kefA18 ILE 6 HG12 -0.01 0.06 -0.09 -0.04 1.49 1.41 2kefA18 ILE 6 HG13 -0.08 -0.15 -0.90 -0.04 1.21 0.04 2kefA18 ILE 6 HG23 0.02 0.04 -0.18 -0.04 0.93 0.77 2kefA18 ILE 6 HD13 -0.32 -0.00 -0.01 -0.04 0.88 0.50 2kefA18 CYS 7 H 0.05 0.24 0.09 -0.55 8.50 8.33 2kefA18 CYS 7 HA -0.01 0.33 0.97 -0.75 4.58 5.11 2kefA18 CYS 7 HB2 0.03 -0.03 -0.03 -0.04 2.97 2.90 2kefA18 CYS 7 HB3 -0.00 0.03 -0.09 -0.04 2.97 2.87 2kefA18 ILE 8 H -0.03 0.65 0.31 -0.55 8.25 8.63 2kefA18 ILE 8 HA 0.05 0.10 0.62 -0.75 4.18 4.19 2kefA18 ILE 8 HB 0.06 -0.00 0.12 -0.04 1.89 2.02 2kefA18 ILE 8 HG12 -0.01 -0.06 -0.24 -0.04 1.49 1.14 2kefA18 ILE 8 HG13 0.00 0.05 -0.17 -0.04 1.21 1.06 2kefA18 ILE 8 HG23 0.02 0.02 -0.09 -0.04 0.93 0.83 2kefA18 ILE 8 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 2kefA18 PHE 9 H 0.21 0.12 0.14 -0.55 8.34 8.25 2kefA18 PHE 9 HA -0.00 0.17 0.56 -0.75 4.62 4.59 2kefA18 PHE 9 HB2 -0.01 -0.02 0.09 -0.04 3.15 3.17 2kefA18 PHE 9 HB3 -0.00 0.02 -0.12 -0.04 3.06 2.92 2kefA18 PHE 9 HD2 -0.00 -0.01 -0.16 -0.04 7.28 7.06 2kefA18 PHE 9 HE2 -0.00 0.12 -0.16 -0.04 7.38 7.30 2kefA18 PHE 9 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 2kefA18 CYS 10 H 0.06 0.52 0.28 -0.55 8.50 8.82 2kefA18 CYS 10 HA 0.08 0.05 0.48 -0.75 4.58 4.44 2kefA18 CYS 10 HB2 0.01 -0.02 -0.21 -0.04 2.97 2.71 2kefA18 CYS 10 HB3 0.02 0.13 -0.01 -0.04 2.97 3.07 2kefA18 CYS 11 H 0.05 0.17 0.08 -0.55 8.50 8.25 2kefA18 CYS 11 HA 0.05 0.11 0.79 -0.75 4.58 4.78 2kefA18 CYS 11 HB2 0.03 -0.10 0.27 -0.04 2.97 3.13 2kefA18 CYS 11 HB3 0.03 0.16 0.24 -0.04 2.97 3.36 2kefA18 GLY 12 H 0.01 0.25 0.07 -0.55 8.43 8.22 2kefA18 GLY 12 HA2 -0.00 -0.11 0.01 -0.51 4.01 3.40 2kefA18 GLY 12 HA3 -0.00 0.20 0.92 -0.51 4.01 4.62 2kefA18 CYS 13 H -0.01 0.27 0.06 -0.55 8.50 8.28 2kefA18 CYS 13 HA -0.02 0.19 0.74 -0.75 4.58 4.74 2kefA18 CYS 13 HB2 -0.02 -0.02 -0.04 -0.04 2.97 2.85 2kefA18 CYS 13 HB3 -0.02 0.09 -0.27 -0.04 2.97 2.73 2kefA18 CYS 14 H -0.01 0.20 0.05 -0.55 8.50 8.19 2kefA18 CYS 14 HA 0.02 0.05 0.27 -0.75 4.58 4.16 2kefA18 CYS 14 HB2 -0.01 0.03 0.13 -0.04 2.97 3.08 2kefA18 CYS 14 HB3 -0.02 -0.02 -0.03 -0.04 2.97 2.86 2kefA18 HIS 15 H 0.02 -0.02 -0.58 -0.55 8.41 7.28 2kefA18 HIS 15 HA -0.01 -0.05 0.18 -0.75 4.63 4.00 2kefA18 HIS 15 HB2 -0.01 -0.07 -0.28 -0.04 3.26 2.86 2kefA18 HIS 15 HB3 -0.02 0.17 0.31 -0.04 3.20 3.62 2kefA18 HIS 15 HD2 -0.01 -0.05 -0.09 -0.04 6.97 6.78 2kefA18 HIS 15 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 2kefA18 ARG 16 H 0.02 0.01 -0.28 -0.55 8.46 7.66 2kefA18 ARG 16 HA 0.06 0.11 0.62 -0.75 4.34 4.38 2kefA18 ARG 16 HB2 0.00 0.25 -0.36 -0.04 1.90 1.75 2kefA18 ARG 16 HB3 -0.01 -0.17 0.14 -0.04 1.80 1.73 2kefA18 ARG 16 HG2 -0.01 -0.11 -0.35 -0.04 1.67 1.17 2kefA18 ARG 16 HG3 0.02 -0.08 -0.07 -0.04 1.67 1.50 2kefA18 ARG 16 HD2 -0.05 -0.00 -0.08 -0.04 3.22 3.05 2kefA18 ARG 16 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2kefA18 SER 17 H 0.04 0.19 -0.04 -0.55 8.46 8.10 2kefA18 SER 17 HA 0.00 0.07 0.30 -0.75 4.49 4.11 2kefA18 SER 17 HB2 0.00 -0.00 0.08 -0.04 3.95 3.99 2kefA18 SER 17 HB3 0.02 -0.05 0.08 -0.04 3.93 3.94 2kefA18 LYS 18 H 0.03 0.01 -0.16 -0.55 8.42 7.75 2kefA18 LYS 18 HA 0.03 0.07 0.34 -0.75 4.32 4.00 2kefA18 LYS 18 HB2 0.03 -0.00 0.09 -0.04 1.87 1.95 2kefA18 LYS 18 HB3 0.04 -0.10 0.10 -0.04 1.79 1.80 2kefA18 LYS 18 HG2 0.06 0.06 -0.00 -0.04 1.46 1.54 2kefA18 LYS 18 HG3 0.05 0.05 -0.17 -0.04 1.46 1.34 2kefA18 LYS 18 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 2kefA18 LYS 18 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 2kefA18 LYS 18 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2kefA18 LYS 18 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2kefA18 CYS 19 H 0.06 0.05 -0.12 -0.55 8.50 7.94 2kefA18 CYS 19 HA 0.09 0.16 0.49 -0.75 4.58 4.57 2kefA18 CYS 19 HB2 0.09 0.04 -0.48 -0.04 2.97 2.59 2kefA18 CYS 19 HB3 0.23 -0.06 -0.04 -0.04 2.97 3.07 2kefA18 GLY 20 H -0.02 0.61 0.34 -0.55 8.43 8.82 2kefA18 GLY 20 HA2 -0.36 0.17 0.81 -0.51 4.01 4.12 2kefA18 GLY 20 HA3 -0.18 0.06 0.30 -0.51 4.01 3.68 2kefA18 MET 21 H -0.59 0.17 0.13 -0.55 8.47 7.64 2kefA18 MET 21 HA -0.45 0.32 0.89 -0.75 4.52 4.52 2kefA18 MET 21 HB2 -0.90 -0.04 -0.10 -0.04 2.15 1.07 2kefA18 MET 21 HB3 -0.31 -0.01 0.05 -0.04 2.03 1.72 2kefA18 MET 21 HG2 -0.12 0.08 -0.34 -0.04 2.63 2.21 2kefA18 MET 21 HG3 -0.06 -0.13 -0.44 -0.04 2.56 1.89 2kefA18 MET 21 HE3 -0.05 -0.01 -0.15 -0.04 2.10 1.84 2kefA18 CYS 22 H -0.13 0.66 0.30 -0.55 8.50 8.79 2kefA18 CYS 22 HA -0.07 0.16 0.82 -0.75 4.58 4.73 2kefA18 CYS 22 HB2 -0.05 0.02 -0.14 -0.04 2.97 2.75 2kefA18 CYS 22 HB3 -0.05 -0.00 0.03 -0.04 2.97 2.91 2kefA18 CYS 23 H -0.03 0.16 0.14 -0.55 8.50 8.21 2kefA18 CYS 23 HA -0.03 0.38 0.90 -0.75 4.58 5.08 2kefA18 CYS 23 HB2 -0.01 0.00 0.00 -0.04 2.97 2.92 2kefA18 CYS 23 HB3 -0.01 -0.05 -0.15 -0.04 2.97 2.72 2kefA18 LYS 24 H -0.06 0.46 0.21 -0.55 8.42 8.48 2kefA18 LYS 24 HA -0.06 0.09 0.39 -0.75 4.32 3.98 2kefA18 LYS 24 HB2 -0.12 0.08 0.23 -0.04 1.87 2.01 2kefA18 LYS 24 HB3 -0.18 -0.06 0.07 -0.04 1.79 1.58 2kefA18 LYS 24 HG2 -0.19 0.01 0.05 -0.04 1.46 1.30 2kefA18 LYS 24 HG3 -0.09 0.02 0.13 -0.04 1.46 1.48 2kefA18 LYS 24 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.63 2kefA18 LYS 24 HD3 -0.06 0.00 0.05 -0.04 1.68 1.63 2kefA18 LYS 24 HE2 -0.07 0.03 0.02 -0.04 2.99 2.93 2kefA18 LYS 24 HE3 -0.13 -0.00 0.04 -0.04 2.99 2.85 2kefA18 THR 25 H -0.04 -0.10 -0.64 -0.55 8.28 6.95 2kefA18 THR 25 HA -0.01 0.02 0.10 -0.75 4.39 3.75 2kefA18 THR 25 HB -0.01 0.00 -0.12 -0.04 4.32 4.15 2kefA18 THR 25 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01