============================================================================= 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 -3.494 7.121 -4.942 -99.200 -91.000 PHE 12 1.000 -1.844 1.365 1.261 -99.200 -91.000 HIS 17 0.900 2.425 7.600 1.406 -99.200 -91.000 HIS 21 0.900 -0.067 -2.595 1.030 -99.200 -91.000 HIS 25 0.900 -0.230 -7.341 -0.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A21 LYS 1 HA -0.03 -0.08 0.18 -0.75 4.32 3.63 1xf7A21 LYS 1 HB2 -0.07 -0.05 0.10 -0.04 1.87 1.81 1xf7A21 LYS 1 HB3 -0.09 -0.08 0.07 -0.04 1.79 1.65 1xf7A21 LYS 1 HG2 -0.19 0.20 -0.12 -0.04 1.46 1.31 1xf7A21 LYS 1 HG3 -0.13 -0.10 -0.01 -0.04 1.46 1.19 1xf7A21 LYS 1 HD2 -0.48 -0.04 -0.05 -0.04 1.69 1.08 1xf7A21 LYS 1 HD3 -0.35 -0.02 -0.03 -0.04 1.68 1.24 1xf7A21 LYS 1 HE2 -0.12 -0.02 0.02 -0.04 2.99 2.83 1xf7A21 LYS 1 HE3 -0.17 -0.05 0.00 -0.04 2.99 2.73 1xf7A21 PRO 2 HA 0.16 0.08 0.66 -0.51 4.44 4.83 1xf7A21 PRO 2 HB2 0.00 0.00 0.05 -0.04 2.28 2.30 1xf7A21 PRO 2 HB3 0.03 0.00 0.22 -0.04 2.02 2.23 1xf7A21 PRO 2 HG2 -0.05 0.01 0.04 -0.04 2.03 1.99 1xf7A21 PRO 2 HG3 -0.02 -0.00 0.08 -0.04 2.03 2.05 1xf7A21 PRO 2 HD2 -0.04 0.06 0.21 -0.04 3.68 3.87 1xf7A21 PRO 2 HD3 0.00 0.08 0.15 -0.04 3.65 3.84 1xf7A21 PHE 3 H 0.31 0.37 0.15 -0.55 8.34 8.62 1xf7A21 PHE 3 HA 0.06 0.22 0.77 -0.75 4.62 4.92 1xf7A21 PHE 3 HB2 0.20 -0.12 -0.12 -0.04 3.15 3.07 1xf7A21 PHE 3 HB3 0.14 -0.04 0.01 -0.04 3.06 3.13 1xf7A21 PHE 3 HD2 0.06 -0.07 -0.33 -0.04 7.28 6.89 1xf7A21 PHE 3 HE2 0.01 0.07 -0.03 -0.04 7.38 7.38 1xf7A21 PHE 3 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.21 1xf7A21 GLN 4 H 0.23 0.23 0.18 -0.55 8.47 8.57 1xf7A21 GLN 4 HA 0.14 0.30 1.00 -0.75 4.36 5.05 1xf7A21 GLN 4 HB2 0.04 0.05 -0.14 -0.04 2.15 2.06 1xf7A21 GLN 4 HB3 0.07 -0.02 -0.03 -0.04 2.02 2.00 1xf7A21 GLN 4 HG2 0.07 0.02 -0.27 -0.04 2.40 2.18 1xf7A21 GLN 4 HG3 0.04 0.06 0.02 -0.04 2.39 2.48 1xf7A21 GLN 4 HE21 0.01 0.01 -0.10 -0.04 6.97 6.85 1xf7A21 GLN 4 HE22 0.01 0.00 -0.05 -0.04 7.69 7.61 1xf7A21 CYS 5 H 0.17 0.65 0.35 -0.55 8.50 9.12 1xf7A21 CYS 5 HA 0.21 0.16 0.81 -0.75 4.58 5.01 1xf7A21 CYS 5 HB2 0.49 0.13 0.06 -0.04 2.97 3.61 1xf7A21 CYS 5 HB3 0.28 -0.30 0.32 -0.04 2.97 3.24 1xf7A21 LYS 6 H 0.11 0.24 0.11 -0.55 8.42 8.33 1xf7A21 LYS 6 HA 0.05 0.22 0.69 -0.75 4.32 4.52 1xf7A21 LYS 6 HB2 0.05 -0.01 0.12 -0.04 1.87 2.00 1xf7A21 LYS 6 HB3 0.03 0.05 0.19 -0.04 1.79 2.03 1xf7A21 LYS 6 HG2 0.04 0.02 -0.01 -0.04 1.46 1.47 1xf7A21 LYS 6 HG3 0.03 0.05 -0.03 -0.04 1.46 1.47 1xf7A21 LYS 6 HD2 0.08 -0.16 -0.75 -0.04 1.69 0.82 1xf7A21 LYS 6 HD3 0.07 0.05 -0.11 -0.04 1.68 1.65 1xf7A21 LYS 6 HE2 0.03 0.03 -0.13 -0.04 2.99 2.88 1xf7A21 LYS 6 HE3 0.05 -0.01 -0.13 -0.04 2.99 2.86 1xf7A21 THR 7 H 0.06 -0.18 -0.63 -0.55 8.28 6.98 1xf7A21 THR 7 HA -0.09 0.26 0.78 -0.75 4.39 4.58 1xf7A21 THR 7 HB -0.21 -0.09 0.01 -0.04 4.32 3.99 1xf7A21 THR 7 HG23 -0.36 0.03 -0.01 -0.04 1.22 0.84 1xf7A21 CYS 8 H 0.06 -0.27 0.03 -0.55 8.50 7.77 1xf7A21 CYS 8 HA -0.02 0.29 0.86 -0.75 4.58 4.96 1xf7A21 CYS 8 HB2 0.13 0.09 -0.05 -0.04 2.97 3.10 1xf7A21 CYS 8 HB3 0.13 0.05 -0.10 -0.04 2.97 3.01 1xf7A21 GLN 9 H 0.11 -0.25 0.21 -0.55 8.47 7.99 1xf7A21 GLN 9 HA 0.05 0.20 0.46 -0.75 4.36 4.32 1xf7A21 GLN 9 HB2 0.02 0.14 0.49 -0.04 2.15 2.76 1xf7A21 GLN 9 HB3 0.01 -0.04 0.22 -0.04 2.02 2.17 1xf7A21 GLN 9 HG2 0.02 0.02 -0.51 -0.04 2.40 1.88 1xf7A21 GLN 9 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.34 1xf7A21 GLN 9 HE21 0.02 -0.10 -0.19 -0.04 6.97 6.66 1xf7A21 GLN 9 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.62 1xf7A21 ARG 10 H 0.09 -0.10 0.34 -0.55 8.46 8.24 1xf7A21 ARG 10 HA -0.11 0.25 0.83 -0.75 4.34 4.55 1xf7A21 ARG 10 HB2 0.02 0.02 -0.02 -0.04 1.90 1.88 1xf7A21 ARG 10 HB3 -0.06 -0.09 0.05 -0.04 1.80 1.66 1xf7A21 ARG 10 HG2 -0.76 0.14 0.06 -0.04 1.67 1.07 1xf7A21 ARG 10 HG3 -0.22 0.04 0.13 -0.04 1.67 1.58 1xf7A21 ARG 10 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1xf7A21 ARG 10 HD3 -0.20 -0.05 -0.04 -0.04 3.22 2.90 1xf7A21 LYS 11 H -0.45 0.18 0.21 -0.55 8.42 7.80 1xf7A21 LYS 11 HA -0.16 0.25 1.13 -0.75 4.32 4.79 1xf7A21 LYS 11 HB2 -0.10 0.11 0.16 -0.04 1.87 2.00 1xf7A21 LYS 11 HB3 -0.11 -0.01 -0.03 -0.04 1.79 1.59 1xf7A21 LYS 11 HG2 -0.24 -0.09 0.13 -0.04 1.46 1.23 1xf7A21 LYS 11 HG3 -0.22 0.00 -0.11 -0.04 1.46 1.09 1xf7A21 LYS 11 HD2 -0.07 0.03 -0.02 -0.04 1.69 1.59 1xf7A21 LYS 11 HD3 -0.08 0.01 -0.01 -0.04 1.68 1.56 1xf7A21 LYS 11 HE2 -0.10 -0.01 0.02 -0.04 2.99 2.86 1xf7A21 LYS 11 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.84 1xf7A21 PHE 12 H 0.09 0.61 0.30 -0.55 8.34 8.79 1xf7A21 PHE 12 HA 0.06 0.18 0.70 -0.75 4.62 4.81 1xf7A21 PHE 12 HB2 0.12 0.05 -0.14 -0.04 3.15 3.14 1xf7A21 PHE 12 HB3 0.12 -0.22 0.01 -0.04 3.06 2.93 1xf7A21 PHE 12 HD2 0.03 -0.04 -0.22 -0.04 7.28 7.01 1xf7A21 PHE 12 HE2 -0.17 -0.05 -0.14 -0.04 7.38 6.98 1xf7A21 PHE 12 HZ -1.42 -0.03 -0.10 -0.04 7.32 5.73 1xf7A21 SER 13 H 0.38 0.01 0.18 -0.55 8.46 8.48 1xf7A21 SER 13 HA 0.21 0.22 0.86 -0.75 4.49 5.02 1xf7A21 SER 13 HB2 0.14 0.06 0.01 -0.04 3.95 4.12 1xf7A21 SER 13 HB3 0.15 0.05 0.01 -0.04 3.93 4.10 1xf7A21 ARG 14 H 0.11 -0.11 0.16 -0.55 8.46 8.07 1xf7A21 ARG 14 HA -0.09 0.41 0.80 -0.75 4.34 4.70 1xf7A21 ARG 14 HB2 -0.97 -0.07 0.05 -0.04 1.90 0.87 1xf7A21 ARG 14 HB3 -0.41 -0.14 0.18 -0.04 1.80 1.39 1xf7A21 ARG 14 HG2 -0.15 0.15 -0.02 -0.04 1.67 1.61 1xf7A21 ARG 14 HG3 -0.22 -0.02 -0.17 -0.04 1.67 1.21 1xf7A21 ARG 14 HD2 -0.92 -0.01 -0.03 -0.04 3.22 2.22 1xf7A21 ARG 14 HD3 -0.36 -0.02 -0.01 -0.04 3.22 2.79 1xf7A21 SER 15 H -0.52 0.29 0.18 -0.55 8.46 7.86 1xf7A21 SER 15 HA -0.97 0.19 0.74 -0.75 4.49 3.69 1xf7A21 SER 15 HB2 -0.27 0.04 0.15 -0.04 3.95 3.83 1xf7A21 SER 15 HB3 -0.73 0.15 0.06 -0.04 3.93 3.36 1xf7A21 ASP 16 H -0.36 0.09 -0.08 -0.55 8.40 7.51 1xf7A21 ASP 16 HA -0.12 0.21 0.80 -0.75 4.63 4.77 1xf7A21 ASP 16 HB2 -0.06 0.09 0.15 -0.04 2.71 2.85 1xf7A21 ASP 16 HB3 -0.11 0.09 0.03 -0.04 2.70 2.67 1xf7A21 HIS 17 H -0.18 0.03 -0.36 -0.55 8.41 7.36 1xf7A21 HIS 17 HA -0.13 0.26 0.66 -0.75 4.63 4.67 1xf7A21 HIS 17 HB2 -0.04 -0.04 0.04 -0.04 3.26 3.19 1xf7A21 HIS 17 HB3 0.05 0.10 0.07 -0.04 3.20 3.38 1xf7A21 HIS 17 HD2 -0.05 0.17 -0.32 -0.04 6.97 6.73 1xf7A21 HIS 17 HE1 0.03 0.08 -0.01 -0.04 7.75 7.80 1xf7A21 LEU 18 H -0.22 -0.13 -0.27 -0.55 8.37 7.20 1xf7A21 LEU 18 HA -0.83 0.20 0.56 -0.75 4.35 3.53 1xf7A21 LEU 18 HB2 -0.05 0.10 -0.01 -0.04 1.64 1.64 1xf7A21 LEU 18 HB3 -0.17 0.06 0.04 -0.04 1.64 1.53 1xf7A21 LEU 18 HG 0.01 -0.04 -0.18 -0.04 1.64 1.40 1xf7A21 LEU 18 HD13 0.22 -0.03 -0.20 -0.04 0.93 0.88 1xf7A21 LEU 18 HD23 0.17 0.02 0.01 -0.04 0.89 1.04 1xf7A21 LYS 19 H -0.15 0.06 -0.22 -0.55 8.42 7.56 1xf7A21 LYS 19 HA -0.08 0.14 0.56 -0.75 4.32 4.19 1xf7A21 LYS 19 HB2 -0.06 0.06 0.03 -0.04 1.87 1.87 1xf7A21 LYS 19 HB3 -0.07 0.10 0.11 -0.04 1.79 1.88 1xf7A21 LYS 19 HG2 -0.09 -0.19 0.05 -0.04 1.46 1.19 1xf7A21 LYS 19 HG3 -0.06 0.09 -0.19 -0.04 1.46 1.26 1xf7A21 LYS 19 HD2 -0.05 0.03 0.02 -0.04 1.69 1.65 1xf7A21 LYS 19 HD3 -0.05 0.02 -0.00 -0.04 1.68 1.62 1xf7A21 LYS 19 HE2 -0.08 -0.09 0.11 -0.04 2.99 2.89 1xf7A21 LYS 19 HE3 -0.05 0.02 0.03 -0.04 2.99 2.94 1xf7A21 THR 20 H -0.10 0.03 -0.44 -0.55 8.28 7.21 1xf7A21 THR 20 HA -0.07 0.12 0.30 -0.75 4.39 3.99 1xf7A21 THR 20 HB -0.06 -0.03 -0.02 -0.04 4.32 4.18 1xf7A21 THR 20 HG23 -0.04 0.01 0.05 -0.04 1.22 1.19 1xf7A21 HIS 21 H -0.17 -0.14 -1.50 -0.55 8.41 6.05 1xf7A21 HIS 21 HA -0.16 0.20 0.65 -0.75 4.63 4.56 1xf7A21 HIS 21 HB2 -0.66 0.10 0.01 -0.04 3.26 2.67 1xf7A21 HIS 21 HB3 -0.81 -0.03 0.08 -0.04 3.20 2.40 1xf7A21 HIS 21 HD2 0.06 -0.02 -0.05 -0.04 6.97 6.91 1xf7A21 HIS 21 HE1 0.09 0.04 -0.10 -0.04 7.75 7.74 1xf7A21 THR 22 H -0.19 0.56 0.05 -0.55 8.28 8.14 1xf7A21 THR 22 HA -0.41 0.01 0.36 -0.75 4.39 3.60 1xf7A21 THR 22 HB -0.05 0.07 0.15 -0.04 4.32 4.45 1xf7A21 THR 22 HG23 0.10 -0.02 0.05 -0.04 1.22 1.31 1xf7A21 ARG 23 H -0.20 0.27 -0.83 -0.55 8.46 7.15 1xf7A21 ARG 23 HA -0.08 -0.03 0.38 -0.75 4.34 3.85 1xf7A21 ARG 23 HB2 -0.07 0.00 0.12 -0.04 1.90 1.91 1xf7A21 ARG 23 HB3 -0.08 0.05 0.03 -0.04 1.80 1.75 1xf7A21 ARG 23 HG2 -0.14 0.05 -0.42 -0.04 1.67 1.12 1xf7A21 ARG 23 HG3 -0.10 0.03 -0.27 -0.04 1.67 1.29 1xf7A21 ARG 23 HD2 -0.06 -0.04 -0.01 -0.04 3.22 3.07 1xf7A21 ARG 23 HD3 -0.07 -0.10 -0.01 -0.04 3.22 3.00 1xf7A21 THR 24 H -0.38 0.25 -0.88 -0.55 8.28 6.73 1xf7A21 THR 24 HA -0.12 0.25 0.57 -0.75 4.39 4.34 1xf7A21 THR 24 HB -0.15 -0.03 0.07 -0.04 4.32 4.17 1xf7A21 THR 24 HG23 -0.14 0.03 -0.06 -0.04 1.22 1.01 1xf7A21 HIS 25 H -0.17 0.31 -0.08 -0.55 8.41 7.93 1xf7A21 HIS 25 HA -0.03 0.19 0.73 -0.75 4.63 4.77 1xf7A21 HIS 25 HB2 -0.06 0.06 0.18 -0.04 3.26 3.41 1xf7A21 HIS 25 HB3 -0.02 0.03 -0.00 -0.04 3.20 3.16 1xf7A21 HIS 25 HD2 0.00 0.11 -0.10 -0.04 6.97 6.94 1xf7A21 HIS 25 HE1 0.38 -0.14 -0.08 -0.04 7.75 7.87 1xf7A21 THR 26 H 0.02 0.18 0.13 -0.55 8.28 8.07 1xf7A21 THR 26 HA 0.02 0.21 0.74 -0.75 4.39 4.61 1xf7A21 THR 26 HB -0.00 -0.01 0.02 -0.04 4.32 4.29 1xf7A21 THR 26 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 1xf7A21 GLY 27 H -0.03 -0.06 -0.27 -0.55 8.43 7.52 1xf7A21 GLY 27 HA2 -0.02 0.13 0.68 -0.51 4.01 4.29 1xf7A21 GLY 27 HA3 -0.04 0.07 0.43 -0.51 4.01 3.96 1xf7A21 GLU 28 H -0.01 0.32 -0.83 -0.55 8.60 7.53 1xf7A21 GLU 28 HA -0.01 0.14 0.62 -0.75 4.29 4.28 1xf7A21 GLU 28 HB2 -0.02 0.00 -0.58 -0.04 2.09 1.45 1xf7A21 GLU 28 HB3 0.01 0.08 -0.29 -0.04 1.99 1.74 1xf7A21 GLU 28 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1xf7A21 GLU 28 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1xf7A21 LYS 29 H -0.00 0.18 -0.00 -0.55 8.42 8.05 1xf7A21 LYS 29 HA -0.00 0.23 0.60 -0.75 4.32 4.40 1xf7A21 LYS 29 HB2 -0.00 -0.00 0.06 -0.04 1.87 1.88 1xf7A21 LYS 29 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 1xf7A21 LYS 29 HG2 -0.00 0.01 -0.27 -0.04 1.46 1.15 1xf7A21 LYS 29 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.36 1xf7A21 LYS 29 HD2 -0.00 0.08 0.01 -0.04 1.69 1.73 1xf7A21 LYS 29 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 1xf7A21 LYS 29 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1xf7A21 LYS 29 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96