============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 3 1.000 -3.188 7.222 -4.806 -99.200 -91.000 PHE 12 1.000 -2.048 1.386 1.188 -99.200 -91.000 HIS 17 0.900 2.034 7.611 1.457 -99.200 -91.000 HIS 21 0.900 -0.141 -2.601 1.309 -99.200 -91.000 HIS 25 0.900 -0.242 -7.717 -0.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A23 LYS 1 HA -0.01 -0.07 0.21 -0.75 4.32 3.69 1xf7A23 LYS 1 HB2 -0.10 0.01 0.07 -0.04 1.87 1.81 1xf7A23 LYS 1 HB3 -0.06 -0.07 0.07 -0.04 1.79 1.69 1xf7A23 LYS 1 HG2 -0.40 0.12 -0.21 -0.04 1.46 0.93 1xf7A23 LYS 1 HG3 -0.18 -0.04 -0.02 -0.04 1.46 1.18 1xf7A23 LYS 1 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 1xf7A23 LYS 1 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 1xf7A23 LYS 1 HE2 -0.10 0.01 -0.01 -0.04 2.99 2.85 1xf7A23 LYS 1 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1xf7A23 PRO 2 HA 0.13 0.17 0.53 -0.51 4.44 4.76 1xf7A23 PRO 2 HB2 -0.03 -0.03 0.00 -0.04 2.28 2.18 1xf7A23 PRO 2 HB3 0.02 0.04 0.18 -0.04 2.02 2.22 1xf7A23 PRO 2 HG2 -0.02 0.00 0.07 -0.04 2.03 2.04 1xf7A23 PRO 2 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1xf7A23 PRO 2 HD2 -0.08 0.07 0.15 -0.04 3.68 3.79 1xf7A23 PRO 2 HD3 -0.03 0.09 0.20 -0.04 3.65 3.87 1xf7A23 PHE 3 H 0.26 0.43 0.27 -0.55 8.34 8.75 1xf7A23 PHE 3 HA 0.06 0.18 0.73 -0.75 4.62 4.84 1xf7A23 PHE 3 HB2 0.19 -0.13 -0.12 -0.04 3.15 3.05 1xf7A23 PHE 3 HB3 0.13 -0.05 0.02 -0.04 3.06 3.11 1xf7A23 PHE 3 HD2 0.04 -0.03 -0.35 -0.04 7.28 6.90 1xf7A23 PHE 3 HE2 -0.01 0.14 -0.01 -0.04 7.38 7.47 1xf7A23 PHE 3 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.20 1xf7A23 GLN 4 H 0.23 0.23 0.18 -0.55 8.47 8.56 1xf7A23 GLN 4 HA 0.16 0.25 0.94 -0.75 4.36 4.97 1xf7A23 GLN 4 HB2 0.05 0.04 -0.23 -0.04 2.15 1.97 1xf7A23 GLN 4 HB3 0.07 -0.02 -0.06 -0.04 2.02 1.97 1xf7A23 GLN 4 HG2 0.03 0.01 -0.12 -0.04 2.40 2.28 1xf7A23 GLN 4 HG3 0.07 0.03 -0.16 -0.04 2.39 2.29 1xf7A23 GLN 4 HE21 -0.04 -0.04 -0.20 -0.04 6.97 6.65 1xf7A23 GLN 4 HE22 0.01 -0.00 -0.10 -0.04 7.69 7.55 1xf7A23 CYS 5 H 0.18 0.63 0.33 -0.55 8.50 9.09 1xf7A23 CYS 5 HA 0.20 0.15 0.81 -0.75 4.58 4.99 1xf7A23 CYS 5 HB2 0.40 0.13 0.09 -0.04 2.97 3.55 1xf7A23 CYS 5 HB3 0.26 -0.29 0.36 -0.04 2.97 3.26 1xf7A23 LYS 6 H 0.11 0.26 0.10 -0.55 8.42 8.33 1xf7A23 LYS 6 HA 0.05 0.19 0.62 -0.75 4.32 4.42 1xf7A23 LYS 6 HB2 0.05 0.02 0.03 -0.04 1.87 1.93 1xf7A23 LYS 6 HB3 0.05 0.02 0.14 -0.04 1.79 1.96 1xf7A23 LYS 6 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 1xf7A23 LYS 6 HG3 0.02 0.04 0.12 -0.04 1.46 1.59 1xf7A23 LYS 6 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1xf7A23 LYS 6 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1xf7A23 LYS 6 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1xf7A23 LYS 6 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1xf7A23 THR 7 H 0.07 -0.11 -0.83 -0.55 8.28 6.86 1xf7A23 THR 7 HA -0.05 0.26 0.80 -0.75 4.39 4.63 1xf7A23 THR 7 HB -0.07 -0.08 0.01 -0.04 4.32 4.14 1xf7A23 THR 7 HG23 -0.21 0.03 0.00 -0.04 1.22 1.00 1xf7A23 CYS 8 H 0.05 -0.23 0.08 -0.55 8.50 7.86 1xf7A23 CYS 8 HA -0.04 0.28 0.87 -0.75 4.58 4.93 1xf7A23 CYS 8 HB2 0.11 0.08 -0.02 -0.04 2.97 3.10 1xf7A23 CYS 8 HB3 -0.01 0.04 -0.07 -0.04 2.97 2.89 1xf7A23 GLN 9 H 0.10 -0.25 0.24 -0.55 8.47 8.01 1xf7A23 GLN 9 HA 0.05 0.20 0.44 -0.75 4.36 4.29 1xf7A23 GLN 9 HB2 0.01 0.14 0.50 -0.04 2.15 2.76 1xf7A23 GLN 9 HB3 0.01 -0.04 0.21 -0.04 2.02 2.16 1xf7A23 GLN 9 HG2 0.01 0.03 -0.58 -0.04 2.40 1.82 1xf7A23 GLN 9 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.32 1xf7A23 GLN 9 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.86 1xf7A23 GLN 9 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1xf7A23 ARG 10 H 0.08 -0.06 0.33 -0.55 8.46 8.27 1xf7A23 ARG 10 HA -0.12 0.24 0.87 -0.75 4.34 4.57 1xf7A23 ARG 10 HB2 0.01 0.04 -0.01 -0.04 1.90 1.89 1xf7A23 ARG 10 HB3 -0.10 -0.10 0.05 -0.04 1.80 1.61 1xf7A23 ARG 10 HG2 -0.94 0.20 -0.01 -0.04 1.67 0.88 1xf7A23 ARG 10 HG3 -0.26 0.01 0.14 -0.04 1.67 1.51 1xf7A23 ARG 10 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1xf7A23 ARG 10 HD3 -0.04 -0.05 -0.04 -0.04 3.22 3.05 1xf7A23 LYS 11 H -0.39 0.17 0.20 -0.55 8.42 7.85 1xf7A23 LYS 11 HA -0.13 0.22 1.08 -0.75 4.32 4.74 1xf7A23 LYS 11 HB2 -0.07 0.12 0.21 -0.04 1.87 2.09 1xf7A23 LYS 11 HB3 -0.10 -0.02 0.02 -0.04 1.79 1.65 1xf7A23 LYS 11 HG2 -0.20 -0.07 0.11 -0.04 1.46 1.25 1xf7A23 LYS 11 HG3 -0.18 0.01 -0.20 -0.04 1.46 1.04 1xf7A23 LYS 11 HD2 -0.05 0.04 -0.00 -0.04 1.69 1.64 1xf7A23 LYS 11 HD3 -0.07 0.00 0.00 -0.04 1.68 1.58 1xf7A23 LYS 11 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1xf7A23 LYS 11 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1xf7A23 PHE 12 H 0.12 0.58 0.31 -0.55 8.34 8.79 1xf7A23 PHE 12 HA 0.06 0.17 0.70 -0.75 4.62 4.80 1xf7A23 PHE 12 HB2 0.10 0.06 -0.07 -0.04 3.15 3.20 1xf7A23 PHE 12 HB3 0.09 -0.20 0.09 -0.04 3.06 3.00 1xf7A23 PHE 12 HD2 0.02 -0.03 -0.25 -0.04 7.28 6.97 1xf7A23 PHE 12 HE2 -0.19 -0.02 -0.17 -0.04 7.38 6.97 1xf7A23 PHE 12 HZ -1.50 -0.01 -0.13 -0.04 7.32 5.63 1xf7A23 SER 13 H 0.35 0.01 0.18 -0.55 8.46 8.45 1xf7A23 SER 13 HA 0.20 0.23 0.78 -0.75 4.49 4.94 1xf7A23 SER 13 HB2 0.11 0.08 0.01 -0.04 3.95 4.10 1xf7A23 SER 13 HB3 0.14 0.03 0.01 -0.04 3.93 4.06 1xf7A23 ARG 14 H -0.05 -0.12 0.16 -0.55 8.46 7.89 1xf7A23 ARG 14 HA -0.29 0.42 0.83 -0.75 4.34 4.55 1xf7A23 ARG 14 HB2 -1.07 -0.13 -0.00 -0.04 1.90 0.65 1xf7A23 ARG 14 HB3 -0.46 -0.07 0.19 -0.04 1.80 1.43 1xf7A23 ARG 14 HG2 -0.22 0.20 -0.14 -0.04 1.67 1.46 1xf7A23 ARG 14 HG3 -0.65 -0.06 -0.09 -0.04 1.67 0.83 1xf7A23 ARG 14 HD2 -0.19 0.06 -0.03 -0.04 3.22 3.02 1xf7A23 ARG 14 HD3 -0.60 -0.07 -0.03 -0.04 3.22 2.48 1xf7A23 SER 15 H -0.64 0.23 0.20 -0.55 8.46 7.70 1xf7A23 SER 15 HA -0.92 0.18 0.73 -0.75 4.49 3.72 1xf7A23 SER 15 HB2 -0.16 0.05 0.07 -0.04 3.95 3.87 1xf7A23 SER 15 HB3 -0.34 0.14 0.08 -0.04 3.93 3.76 1xf7A23 ASP 16 H -0.30 0.13 0.11 -0.55 8.40 7.78 1xf7A23 ASP 16 HA -0.09 0.14 0.45 -0.75 4.63 4.37 1xf7A23 ASP 16 HB2 -0.02 0.08 0.13 -0.04 2.71 2.86 1xf7A23 ASP 16 HB3 -0.08 0.05 0.11 -0.04 2.70 2.74 1xf7A23 HIS 17 H -0.20 -0.08 -1.10 -0.55 8.41 6.48 1xf7A23 HIS 17 HA -0.13 0.24 0.66 -0.75 4.63 4.65 1xf7A23 HIS 17 HB2 -0.13 0.03 -0.01 -0.04 3.26 3.12 1xf7A23 HIS 17 HB3 -0.01 0.08 -0.04 -0.04 3.20 3.19 1xf7A23 HIS 17 HD2 -0.07 0.04 -0.41 -0.04 6.97 6.49 1xf7A23 HIS 17 HE1 0.02 0.08 -0.02 -0.04 7.75 7.78 1xf7A23 LEU 18 H -0.27 0.16 -0.15 -0.55 8.37 7.56 1xf7A23 LEU 18 HA -0.93 0.05 0.27 -0.75 4.35 2.98 1xf7A23 LEU 18 HB2 -0.08 0.06 0.11 -0.04 1.64 1.69 1xf7A23 LEU 18 HB3 -0.16 0.10 0.20 -0.04 1.64 1.74 1xf7A23 LEU 18 HG -0.01 -0.04 -0.16 -0.04 1.64 1.38 1xf7A23 LEU 18 HD13 0.11 -0.03 -0.26 -0.04 0.93 0.70 1xf7A23 LEU 18 HD23 0.18 0.01 0.05 -0.04 0.89 1.08 1xf7A23 LYS 19 H -0.15 0.53 -0.18 -0.55 8.42 8.06 1xf7A23 LYS 19 HA -0.06 0.03 0.39 -0.75 4.32 3.93 1xf7A23 LYS 19 HB2 -0.07 -0.04 0.05 -0.04 1.87 1.76 1xf7A23 LYS 19 HB3 -0.05 0.04 -0.03 -0.04 1.79 1.71 1xf7A23 LYS 19 HG2 -0.04 0.00 0.02 -0.04 1.46 1.40 1xf7A23 LYS 19 HG3 -0.08 0.11 0.10 -0.04 1.46 1.55 1xf7A23 LYS 19 HD2 -0.07 -0.07 -0.08 -0.04 1.69 1.43 1xf7A23 LYS 19 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 1xf7A23 LYS 19 HE2 -0.06 -0.05 -0.09 -0.04 2.99 2.75 1xf7A23 LYS 19 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1xf7A23 THR 20 H -0.09 0.17 -0.41 -0.55 8.28 7.40 1xf7A23 THR 20 HA -0.07 0.02 0.29 -0.75 4.39 3.88 1xf7A23 THR 20 HB -0.08 0.05 0.09 -0.04 4.32 4.34 1xf7A23 THR 20 HG23 -0.05 -0.01 -0.00 -0.04 1.22 1.11 1xf7A23 HIS 21 H -0.15 0.25 -0.86 -0.55 8.41 7.11 1xf7A23 HIS 21 HA -0.14 0.09 0.52 -0.75 4.63 4.35 1xf7A23 HIS 21 HB2 -0.47 -0.01 -0.04 -0.04 3.26 2.70 1xf7A23 HIS 21 HB3 -0.65 0.09 0.14 -0.04 3.20 2.75 1xf7A23 HIS 21 HD2 0.06 -0.04 -0.11 -0.04 6.97 6.84 1xf7A23 HIS 21 HE1 0.18 0.03 -0.07 -0.04 7.75 7.85 1xf7A23 THR 22 H -0.05 0.69 0.17 -0.55 8.28 8.54 1xf7A23 THR 22 HA -0.00 -0.06 0.38 -0.75 4.39 3.96 1xf7A23 THR 22 HB 0.03 -0.02 0.00 -0.04 4.32 4.30 1xf7A23 THR 22 HG23 0.11 0.01 0.06 -0.04 1.22 1.36 1xf7A23 ARG 23 H -0.12 0.45 -0.48 -0.55 8.46 7.76 1xf7A23 ARG 23 HA -0.06 0.03 0.23 -0.75 4.34 3.79 1xf7A23 ARG 23 HB2 -0.06 -0.04 0.09 -0.04 1.90 1.85 1xf7A23 ARG 23 HB3 -0.06 0.00 0.02 -0.04 1.80 1.72 1xf7A23 ARG 23 HG2 -0.08 0.01 -0.09 -0.04 1.67 1.46 1xf7A23 ARG 23 HG3 -0.13 0.12 -0.31 -0.04 1.67 1.32 1xf7A23 ARG 23 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.03 1xf7A23 ARG 23 HD3 -0.06 0.05 -0.00 -0.04 3.22 3.16 1xf7A23 THR 24 H -0.35 0.35 -0.86 -0.55 8.28 6.87 1xf7A23 THR 24 HA -0.15 0.09 0.77 -0.75 4.39 4.35 1xf7A23 THR 24 HB -0.28 0.07 0.04 -0.04 4.32 4.11 1xf7A23 THR 24 HG23 -0.76 -0.01 -0.12 -0.04 1.22 0.29 1xf7A23 HIS 25 H -0.18 0.41 0.08 -0.55 8.41 8.18 1xf7A23 HIS 25 HA -0.03 0.18 0.79 -0.75 4.63 4.82 1xf7A23 HIS 25 HB2 -0.03 0.01 0.21 -0.04 3.26 3.41 1xf7A23 HIS 25 HB3 -0.01 0.03 0.02 -0.04 3.20 3.20 1xf7A23 HIS 25 HD2 0.01 -0.05 0.03 -0.04 6.97 6.92 1xf7A23 HIS 25 HE1 0.07 0.02 -0.09 -0.04 7.75 7.71 1xf7A23 THR 26 H 0.06 0.24 0.08 -0.55 8.28 8.11 1xf7A23 THR 26 HA 0.02 0.25 0.73 -0.75 4.39 4.65 1xf7A23 THR 26 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 1xf7A23 THR 26 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 1xf7A23 GLY 27 H -0.02 0.06 -0.36 -0.55 8.43 7.56 1xf7A23 GLY 27 HA2 -0.02 0.11 0.72 -0.51 4.01 4.31 1xf7A23 GLY 27 HA3 -0.04 -0.02 0.35 -0.51 4.01 3.79 1xf7A23 GLU 28 H -0.05 -0.07 -0.03 -0.55 8.60 7.90 1xf7A23 GLU 28 HA -0.03 0.13 0.75 -0.75 4.29 4.39 1xf7A23 GLU 28 HB2 -0.05 0.05 0.08 -0.04 2.09 2.13 1xf7A23 GLU 28 HB3 -0.06 -0.01 0.18 -0.04 1.99 2.05 1xf7A23 GLU 28 HG2 -0.03 -0.11 0.11 -0.04 2.34 2.28 1xf7A23 GLU 28 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 1xf7A23 LYS 29 H -0.02 0.17 0.05 -0.55 8.42 8.07 1xf7A23 LYS 29 HA -0.01 0.26 0.60 -0.75 4.32 4.42 1xf7A23 LYS 29 HB2 -0.00 0.01 0.03 -0.04 1.87 1.87 1xf7A23 LYS 29 HB3 -0.01 0.06 -0.14 -0.04 1.79 1.66 1xf7A23 LYS 29 HG2 -0.01 -0.04 0.10 -0.04 1.46 1.47 1xf7A23 LYS 29 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 1xf7A23 LYS 29 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 1xf7A23 LYS 29 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 1xf7A23 LYS 29 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1xf7A23 LYS 29 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94