============================================================================= 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 -3.413 7.436 -4.685 -99.200 -91.000 PHE 12 1.000 -2.045 1.505 1.144 -99.200 -91.000 HIS 17 0.900 1.839 7.524 1.451 -99.200 -91.000 HIS 21 0.900 -0.126 -2.632 1.147 -99.200 -91.000 HIS 25 0.900 -0.159 -7.679 -0.700 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A10 LYS 1 HA -0.08 -0.02 0.19 -0.75 4.32 3.65 1xf7A10 LYS 1 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 1xf7A10 LYS 1 HB3 0.04 -0.03 0.15 -0.04 1.79 1.91 1xf7A10 LYS 1 HG2 0.04 0.05 -0.04 -0.04 1.46 1.47 1xf7A10 LYS 1 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 1xf7A10 LYS 1 HD2 0.17 -0.07 0.04 -0.04 1.69 1.78 1xf7A10 LYS 1 HD3 0.07 -0.02 0.05 -0.04 1.68 1.73 1xf7A10 LYS 1 HE2 0.09 -0.02 0.10 -0.04 2.99 3.13 1xf7A10 LYS 1 HE3 0.24 0.26 0.19 -0.04 2.99 3.64 1xf7A10 PRO 2 HA 0.14 0.25 0.92 -0.51 4.44 5.23 1xf7A10 PRO 2 HB2 0.02 -0.00 0.09 -0.04 2.28 2.35 1xf7A10 PRO 2 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1xf7A10 PRO 2 HG2 -0.06 -0.03 -0.02 -0.04 2.03 1.88 1xf7A10 PRO 2 HG3 -0.03 0.00 0.04 -0.04 2.03 2.01 1xf7A10 PRO 2 HD2 -0.10 0.01 0.20 -0.04 3.68 3.75 1xf7A10 PRO 2 HD3 -0.03 0.24 0.15 -0.04 3.65 3.96 1xf7A10 PHE 3 H 0.29 0.47 0.27 -0.55 8.34 8.82 1xf7A10 PHE 3 HA 0.06 0.18 0.74 -0.75 4.62 4.85 1xf7A10 PHE 3 HB2 0.20 -0.12 -0.13 -0.04 3.15 3.06 1xf7A10 PHE 3 HB3 0.14 -0.04 -0.02 -0.04 3.06 3.10 1xf7A10 PHE 3 HD2 0.05 0.03 -0.38 -0.04 7.28 6.94 1xf7A10 PHE 3 HE2 0.00 0.12 -0.08 -0.04 7.38 7.38 1xf7A10 PHE 3 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.18 1xf7A10 GLN 4 H 0.21 0.20 0.16 -0.55 8.47 8.49 1xf7A10 GLN 4 HA 0.14 0.24 0.94 -0.75 4.36 4.94 1xf7A10 GLN 4 HB2 0.04 0.05 -0.24 -0.04 2.15 1.96 1xf7A10 GLN 4 HB3 0.06 -0.02 -0.04 -0.04 2.02 1.98 1xf7A10 GLN 4 HG2 0.03 0.00 -0.10 -0.04 2.40 2.29 1xf7A10 GLN 4 HG3 0.06 0.09 -0.18 -0.04 2.39 2.32 1xf7A10 GLN 4 HE21 -0.03 -0.01 -0.19 -0.04 6.97 6.69 1xf7A10 GLN 4 HE22 0.00 0.00 -0.12 -0.04 7.69 7.53 1xf7A10 CYS 5 H 0.16 0.53 0.34 -0.55 8.50 8.97 1xf7A10 CYS 5 HA 0.20 0.16 0.83 -0.75 4.58 5.02 1xf7A10 CYS 5 HB2 0.41 0.14 0.10 -0.04 2.97 3.58 1xf7A10 CYS 5 HB3 0.23 -0.26 0.31 -0.04 2.97 3.22 1xf7A10 LYS 6 H 0.10 0.24 0.12 -0.55 8.42 8.33 1xf7A10 LYS 6 HA 0.04 0.21 0.74 -0.75 4.32 4.56 1xf7A10 LYS 6 HB2 0.04 0.01 0.12 -0.04 1.87 2.00 1xf7A10 LYS 6 HB3 0.03 0.06 0.17 -0.04 1.79 2.01 1xf7A10 LYS 6 HG2 0.03 0.03 -0.02 -0.04 1.46 1.46 1xf7A10 LYS 6 HG3 0.04 0.04 -0.15 -0.04 1.46 1.35 1xf7A10 LYS 6 HD2 0.06 0.03 -0.14 -0.04 1.69 1.60 1xf7A10 LYS 6 HD3 0.09 -0.18 -0.39 -0.04 1.68 1.16 1xf7A10 LYS 6 HE2 0.06 -0.03 0.04 -0.04 2.99 3.02 1xf7A10 LYS 6 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1xf7A10 THR 7 H 0.06 -0.22 -0.45 -0.55 8.28 7.12 1xf7A10 THR 7 HA -0.09 0.27 0.83 -0.75 4.39 4.64 1xf7A10 THR 7 HB -0.35 -0.06 0.03 -0.04 4.32 3.90 1xf7A10 THR 7 HG23 -0.40 0.03 0.00 -0.04 1.22 0.81 1xf7A10 CYS 8 H 0.07 -0.26 0.06 -0.55 8.50 7.82 1xf7A10 CYS 8 HA 0.01 0.28 0.78 -0.75 4.58 4.89 1xf7A10 CYS 8 HB2 0.14 0.08 0.04 -0.04 2.97 3.18 1xf7A10 CYS 8 HB3 0.13 0.04 -0.14 -0.04 2.97 2.96 1xf7A10 GLN 9 H 0.08 -0.26 0.07 -0.55 8.47 7.80 1xf7A10 GLN 9 HA 0.04 0.24 0.46 -0.75 4.36 4.35 1xf7A10 GLN 9 HB2 0.01 0.24 0.09 -0.04 2.15 2.45 1xf7A10 GLN 9 HB3 0.01 -0.02 0.18 -0.04 2.02 2.15 1xf7A10 GLN 9 HG2 0.01 0.02 -0.08 -0.04 2.40 2.31 1xf7A10 GLN 9 HG3 0.02 0.02 0.01 -0.04 2.39 2.39 1xf7A10 GLN 9 HE21 0.02 0.04 -0.05 -0.04 6.97 6.94 1xf7A10 GLN 9 HE22 0.00 0.07 -0.63 -0.04 7.69 7.09 1xf7A10 ARG 10 H 0.07 -0.03 0.22 -0.55 8.46 8.17 1xf7A10 ARG 10 HA -0.13 0.22 0.81 -0.75 4.34 4.48 1xf7A10 ARG 10 HB2 0.02 0.03 -0.11 -0.04 1.90 1.79 1xf7A10 ARG 10 HB3 -0.15 -0.09 0.01 -0.04 1.80 1.52 1xf7A10 ARG 10 HG2 -0.66 0.13 -0.01 -0.04 1.67 1.09 1xf7A10 ARG 10 HG3 -0.18 0.04 0.07 -0.04 1.67 1.56 1xf7A10 ARG 10 HD2 0.09 0.01 -0.05 -0.04 3.22 3.24 1xf7A10 ARG 10 HD3 -0.10 -0.05 -0.07 -0.04 3.22 2.95 1xf7A10 LYS 11 H -0.36 0.17 0.18 -0.55 8.42 7.86 1xf7A10 LYS 11 HA -0.13 0.23 1.05 -0.75 4.32 4.73 1xf7A10 LYS 11 HB2 -0.06 0.10 0.19 -0.04 1.87 2.05 1xf7A10 LYS 11 HB3 -0.09 -0.02 0.04 -0.04 1.79 1.68 1xf7A10 LYS 11 HG2 -0.19 -0.07 0.13 -0.04 1.46 1.29 1xf7A10 LYS 11 HG3 -0.18 -0.01 -0.12 -0.04 1.46 1.12 1xf7A10 LYS 11 HD2 -0.05 0.04 -0.00 -0.04 1.69 1.63 1xf7A10 LYS 11 HD3 -0.06 0.01 0.01 -0.04 1.68 1.59 1xf7A10 LYS 11 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.88 1xf7A10 LYS 11 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1xf7A10 PHE 12 H 0.13 0.57 0.33 -0.55 8.34 8.81 1xf7A10 PHE 12 HA 0.06 0.17 0.73 -0.75 4.62 4.83 1xf7A10 PHE 12 HB2 0.10 0.08 -0.03 -0.04 3.15 3.26 1xf7A10 PHE 12 HB3 0.10 -0.22 0.14 -0.04 3.06 3.04 1xf7A10 PHE 12 HD2 0.01 -0.03 -0.21 -0.04 7.28 7.01 1xf7A10 PHE 12 HE2 -0.18 -0.01 -0.15 -0.04 7.38 7.00 1xf7A10 PHE 12 HZ -1.34 -0.00 -0.14 -0.04 7.32 5.79 1xf7A10 SER 13 H 0.37 0.00 0.22 -0.55 8.46 8.50 1xf7A10 SER 13 HA 0.22 0.30 0.87 -0.75 4.49 5.13 1xf7A10 SER 13 HB2 0.13 0.07 0.07 -0.04 3.95 4.18 1xf7A10 SER 13 HB3 0.15 0.04 0.06 -0.04 3.93 4.13 1xf7A10 ARG 14 H 0.05 -0.12 0.17 -0.55 8.46 8.02 1xf7A10 ARG 14 HA -0.52 0.37 0.82 -0.75 4.34 4.25 1xf7A10 ARG 14 HB2 -1.49 -0.08 0.07 -0.04 1.90 0.35 1xf7A10 ARG 14 HB3 -0.57 -0.15 0.20 -0.04 1.80 1.23 1xf7A10 ARG 14 HG2 -0.19 0.17 -0.03 -0.04 1.67 1.58 1xf7A10 ARG 14 HG3 -0.22 -0.03 -0.21 -0.04 1.67 1.17 1xf7A10 ARG 14 HD2 -0.35 0.01 -0.01 -0.04 3.22 2.83 1xf7A10 ARG 14 HD3 -0.38 -0.07 0.03 -0.04 3.22 2.76 1xf7A10 SER 15 H -0.67 0.19 0.19 -0.55 8.46 7.61 1xf7A10 SER 15 HA -0.65 0.19 0.72 -0.75 4.49 4.00 1xf7A10 SER 15 HB2 -0.12 0.06 0.03 -0.04 3.95 3.89 1xf7A10 SER 15 HB3 -0.36 0.11 0.03 -0.04 3.93 3.67 1xf7A10 ASP 16 H -0.32 0.09 0.13 -0.55 8.40 7.75 1xf7A10 ASP 16 HA -0.10 0.13 0.40 -0.75 4.63 4.30 1xf7A10 ASP 16 HB2 -0.05 0.09 0.07 -0.04 2.71 2.78 1xf7A10 ASP 16 HB3 -0.11 0.04 0.13 -0.04 2.70 2.72 1xf7A10 HIS 17 H -0.27 -0.09 -0.61 -0.55 8.41 6.90 1xf7A10 HIS 17 HA -0.14 0.15 0.34 -0.75 4.63 4.23 1xf7A10 HIS 17 HB2 -0.18 0.02 -0.03 -0.04 3.26 3.04 1xf7A10 HIS 17 HB3 -0.08 0.10 -0.03 -0.04 3.20 3.14 1xf7A10 HIS 17 HD2 -0.07 0.01 -0.15 -0.04 6.97 6.71 1xf7A10 HIS 17 HE1 0.01 0.09 0.01 -0.04 7.75 7.81 1xf7A10 LEU 18 H -0.29 0.20 -0.20 -0.55 8.37 7.54 1xf7A10 LEU 18 HA -1.02 0.01 0.23 -0.75 4.35 2.82 1xf7A10 LEU 18 HB2 -0.07 0.03 0.07 -0.04 1.64 1.62 1xf7A10 LEU 18 HB3 -0.13 0.09 0.13 -0.04 1.64 1.69 1xf7A10 LEU 18 HG 0.00 -0.01 -0.27 -0.04 1.64 1.32 1xf7A10 LEU 18 HD13 0.14 -0.05 -0.16 -0.04 0.93 0.82 1xf7A10 LEU 18 HD23 0.16 -0.00 0.01 -0.04 0.89 1.02 1xf7A10 LYS 19 H -0.14 0.53 -0.39 -0.55 8.42 7.86 1xf7A10 LYS 19 HA -0.04 -0.00 0.38 -0.75 4.32 3.90 1xf7A10 LYS 19 HB2 -0.06 0.00 0.07 -0.04 1.87 1.85 1xf7A10 LYS 19 HB3 -0.07 0.10 0.16 -0.04 1.79 1.94 1xf7A10 LYS 19 HG2 -0.04 0.04 -0.21 -0.04 1.46 1.20 1xf7A10 LYS 19 HG3 -0.03 -0.02 -0.03 -0.04 1.46 1.33 1xf7A10 LYS 19 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 1xf7A10 LYS 19 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1xf7A10 LYS 19 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.91 1xf7A10 LYS 19 HE3 -0.05 -0.00 0.11 -0.04 2.99 3.01 1xf7A10 THR 20 H -0.08 0.45 0.02 -0.55 8.28 8.13 1xf7A10 THR 20 HA -0.06 -0.01 0.35 -0.75 4.39 3.92 1xf7A10 THR 20 HB -0.06 0.06 0.16 -0.04 4.32 4.44 1xf7A10 THR 20 HG23 -0.04 -0.01 0.00 -0.04 1.22 1.13 1xf7A10 HIS 21 H -0.12 0.48 -0.55 -0.55 8.41 7.67 1xf7A10 HIS 21 HA -0.11 0.05 0.42 -0.75 4.63 4.24 1xf7A10 HIS 21 HB2 -0.34 -0.04 -0.06 -0.04 3.26 2.78 1xf7A10 HIS 21 HB3 -0.57 0.11 0.08 -0.04 3.20 2.78 1xf7A10 HIS 21 HD2 0.09 -0.02 -0.04 -0.04 6.97 6.96 1xf7A10 HIS 21 HE1 0.15 0.04 -0.09 -0.04 7.75 7.80 1xf7A10 THR 22 H -0.04 0.72 0.15 -0.55 8.28 8.56 1xf7A10 THR 22 HA -0.15 -0.03 0.39 -0.75 4.39 3.84 1xf7A10 THR 22 HB 0.01 0.13 0.12 -0.04 4.32 4.54 1xf7A10 THR 22 HG23 0.14 -0.04 0.04 -0.04 1.22 1.33 1xf7A10 ARG 23 H -0.13 0.44 -0.70 -0.55 8.46 7.51 1xf7A10 ARG 23 HA -0.06 -0.12 0.42 -0.75 4.34 3.83 1xf7A10 ARG 23 HB2 -0.06 -0.02 0.06 -0.04 1.90 1.84 1xf7A10 ARG 23 HB3 -0.09 0.38 0.07 -0.04 1.80 2.12 1xf7A10 ARG 23 HG2 -0.05 0.18 0.24 -0.04 1.67 1.99 1xf7A10 ARG 23 HG3 -0.04 -0.10 0.13 -0.04 1.67 1.62 1xf7A10 ARG 23 HD2 -0.04 -0.05 0.06 -0.04 3.22 3.16 1xf7A10 ARG 23 HD3 -0.04 -0.05 0.05 -0.04 3.22 3.14 1xf7A10 THR 24 H -0.35 0.46 -0.66 -0.55 8.28 7.18 1xf7A10 THR 24 HA -0.14 0.14 0.52 -0.75 4.39 4.16 1xf7A10 THR 24 HB -0.25 0.05 0.08 -0.04 4.32 4.16 1xf7A10 THR 24 HG23 -0.72 -0.02 -0.14 -0.04 1.22 0.30 1xf7A10 HIS 25 H -0.17 0.39 -0.17 -0.55 8.41 7.91 1xf7A10 HIS 25 HA -0.03 0.17 0.75 -0.75 4.63 4.77 1xf7A10 HIS 25 HB2 -0.03 0.03 0.16 -0.04 3.26 3.38 1xf7A10 HIS 25 HB3 -0.01 0.01 0.01 -0.04 3.20 3.17 1xf7A10 HIS 25 HD2 -0.01 -0.06 0.07 -0.04 6.97 6.91 1xf7A10 HIS 25 HE1 0.07 0.03 -0.12 -0.04 7.75 7.69 1xf7A10 THR 26 H 0.04 0.29 0.17 -0.55 8.28 8.22 1xf7A10 THR 26 HA 0.02 0.21 0.78 -0.75 4.39 4.65 1xf7A10 THR 26 HB 0.04 -0.01 -0.02 -0.04 4.32 4.30 1xf7A10 THR 26 HG23 0.01 0.03 -0.14 -0.04 1.22 1.07 1xf7A10 GLY 27 H -0.03 0.01 -0.04 -0.55 8.43 7.83 1xf7A10 GLY 27 HA2 -0.02 0.09 0.73 -0.51 4.01 4.30 1xf7A10 GLY 27 HA3 -0.03 -0.03 0.48 -0.51 4.01 3.92 1xf7A10 GLU 28 H -0.01 0.31 -0.50 -0.55 8.60 7.85 1xf7A10 GLU 28 HA -0.02 0.17 0.74 -0.75 4.29 4.43 1xf7A10 GLU 28 HB2 -0.02 0.06 -0.22 -0.04 2.09 1.86 1xf7A10 GLU 28 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 1xf7A10 GLU 28 HG2 -0.01 -0.03 0.09 -0.04 2.34 2.35 1xf7A10 GLU 28 HG3 -0.02 0.00 0.03 -0.04 2.34 2.32 1xf7A10 LYS 29 H -0.01 0.15 -0.48 -0.55 8.42 7.52 1xf7A10 LYS 29 HA -0.01 0.22 0.59 -0.75 4.32 4.37 1xf7A10 LYS 29 HB2 -0.01 0.05 -0.19 -0.04 1.87 1.69 1xf7A10 LYS 29 HB3 -0.01 0.00 0.01 -0.04 1.79 1.75 1xf7A10 LYS 29 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1xf7A10 LYS 29 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 1xf7A10 LYS 29 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1xf7A10 LYS 29 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1xf7A10 LYS 29 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.95 1xf7A10 LYS 29 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93