============================================================================= 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 -3.881 7.916 -4.560 -99.200 -91.000 PHE 12 1.000 -1.833 1.392 1.078 -99.200 -91.000 HIS 17 0.900 2.193 7.209 1.732 -99.200 -91.000 HIS 21 0.900 -0.064 -2.778 1.100 -99.200 -91.000 HIS 25 0.900 -0.269 -7.809 -0.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A9 LYS 1 HA -0.03 -0.07 0.18 -0.75 4.32 3.65 1xf7A9 LYS 1 HB2 -0.15 0.01 0.08 -0.04 1.87 1.77 1xf7A9 LYS 1 HB3 -0.04 -0.07 0.06 -0.04 1.79 1.70 1xf7A9 LYS 1 HG2 0.02 -0.07 -0.05 -0.04 1.46 1.31 1xf7A9 LYS 1 HG3 -0.88 0.05 -0.41 -0.04 1.46 0.18 1xf7A9 LYS 1 HD2 -0.21 -0.05 -0.07 -0.04 1.69 1.31 1xf7A9 LYS 1 HD3 -0.27 0.05 -0.04 -0.04 1.68 1.38 1xf7A9 LYS 1 HE2 -0.05 0.01 0.01 -0.04 2.99 2.91 1xf7A9 LYS 1 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.92 1xf7A9 PRO 2 HA -0.00 0.27 0.65 -0.51 4.44 4.84 1xf7A9 PRO 2 HB2 -0.07 0.00 0.01 -0.04 2.28 2.19 1xf7A9 PRO 2 HB3 -0.05 -0.00 0.07 -0.04 2.02 2.00 1xf7A9 PRO 2 HG2 -0.14 0.00 0.12 -0.04 2.03 1.97 1xf7A9 PRO 2 HG3 -0.08 0.00 0.08 -0.04 2.03 1.99 1xf7A9 PRO 2 HD2 -0.23 0.07 0.16 -0.04 3.68 3.65 1xf7A9 PRO 2 HD3 -0.10 0.08 0.19 -0.04 3.65 3.78 1xf7A9 PHE 3 H 0.20 0.51 0.32 -0.55 8.34 8.81 1xf7A9 PHE 3 HA 0.06 0.16 0.75 -0.75 4.62 4.84 1xf7A9 PHE 3 HB2 0.17 -0.08 -0.07 -0.04 3.15 3.13 1xf7A9 PHE 3 HB3 0.11 -0.07 0.03 -0.04 3.06 3.08 1xf7A9 PHE 3 HD2 0.05 0.02 -0.35 -0.04 7.28 6.95 1xf7A9 PHE 3 HE2 0.00 0.16 -0.10 -0.04 7.38 7.40 1xf7A9 PHE 3 HZ -0.00 -0.01 -0.11 -0.04 7.32 7.15 1xf7A9 GLN 4 H 0.24 0.23 0.18 -0.55 8.47 8.57 1xf7A9 GLN 4 HA 0.22 0.18 0.91 -0.75 4.36 4.92 1xf7A9 GLN 4 HB2 0.06 0.02 -0.35 -0.04 2.15 1.84 1xf7A9 GLN 4 HB3 0.08 0.00 -0.12 -0.04 2.02 1.94 1xf7A9 GLN 4 HG2 0.07 -0.08 0.07 -0.04 2.40 2.42 1xf7A9 GLN 4 HG3 0.00 -0.01 -0.33 -0.04 2.39 2.02 1xf7A9 GLN 4 HE21 0.04 0.13 0.02 -0.04 6.97 7.11 1xf7A9 GLN 4 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 1xf7A9 CYS 5 H 0.19 0.58 0.36 -0.55 8.50 9.08 1xf7A9 CYS 5 HA 0.19 0.14 0.73 -0.75 4.58 4.88 1xf7A9 CYS 5 HB2 0.40 0.14 0.12 -0.04 2.97 3.58 1xf7A9 CYS 5 HB3 0.25 -0.27 0.32 -0.04 2.97 3.24 1xf7A9 LYS 6 H 0.10 0.22 0.14 -0.55 8.42 8.33 1xf7A9 LYS 6 HA 0.04 0.21 0.69 -0.75 4.32 4.51 1xf7A9 LYS 6 HB2 0.05 0.03 0.01 -0.04 1.87 1.92 1xf7A9 LYS 6 HB3 0.04 0.01 0.12 -0.04 1.79 1.92 1xf7A9 LYS 6 HG2 0.02 0.03 0.14 -0.04 1.46 1.61 1xf7A9 LYS 6 HG3 0.03 0.02 0.03 -0.04 1.46 1.50 1xf7A9 LYS 6 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1xf7A9 LYS 6 HD3 0.03 -0.00 0.02 -0.04 1.68 1.69 1xf7A9 LYS 6 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 1xf7A9 LYS 6 HE3 0.02 -0.02 0.04 -0.04 2.99 2.98 1xf7A9 THR 7 H 0.05 -0.21 -0.40 -0.55 8.28 7.17 1xf7A9 THR 7 HA -0.10 0.27 0.83 -0.75 4.39 4.64 1xf7A9 THR 7 HB -0.32 -0.09 0.05 -0.04 4.32 3.92 1xf7A9 THR 7 HG23 -0.42 0.03 0.01 -0.04 1.22 0.80 1xf7A9 CYS 8 H 0.06 -0.28 0.06 -0.55 8.50 7.79 1xf7A9 CYS 8 HA -0.00 0.29 0.87 -0.75 4.58 4.98 1xf7A9 CYS 8 HB2 0.14 0.09 -0.05 -0.04 2.97 3.11 1xf7A9 CYS 8 HB3 0.19 0.05 -0.09 -0.04 2.97 3.09 1xf7A9 GLN 9 H 0.10 -0.28 0.16 -0.55 8.47 7.91 1xf7A9 GLN 9 HA 0.04 0.21 0.37 -0.75 4.36 4.23 1xf7A9 GLN 9 HB2 0.01 0.16 0.48 -0.04 2.15 2.76 1xf7A9 GLN 9 HB3 0.01 -0.03 0.21 -0.04 2.02 2.16 1xf7A9 GLN 9 HG2 0.02 -0.02 -0.66 -0.04 2.40 1.69 1xf7A9 GLN 9 HG3 0.01 -0.00 -0.04 -0.04 2.39 2.31 1xf7A9 GLN 9 HE21 0.02 -0.19 -0.24 -0.04 6.97 6.52 1xf7A9 GLN 9 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 1xf7A9 ARG 10 H 0.08 -0.11 0.28 -0.55 8.46 8.16 1xf7A9 ARG 10 HA -0.13 0.23 0.85 -0.75 4.34 4.54 1xf7A9 ARG 10 HB2 -0.02 0.05 -0.02 -0.04 1.90 1.87 1xf7A9 ARG 10 HB3 -0.13 -0.11 0.06 -0.04 1.80 1.58 1xf7A9 ARG 10 HG2 -0.96 0.15 -0.13 -0.04 1.67 0.69 1xf7A9 ARG 10 HG3 -0.28 0.02 0.10 -0.04 1.67 1.47 1xf7A9 ARG 10 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1xf7A9 ARG 10 HD3 -0.13 -0.05 -0.07 -0.04 3.22 2.93 1xf7A9 LYS 11 H -0.35 0.18 0.20 -0.55 8.42 7.89 1xf7A9 LYS 11 HA -0.13 0.17 1.15 -0.75 4.32 4.75 1xf7A9 LYS 11 HB2 -0.06 0.20 0.21 -0.04 1.87 2.18 1xf7A9 LYS 11 HB3 -0.10 -0.04 -0.01 -0.04 1.79 1.60 1xf7A9 LYS 11 HG2 -0.18 -0.07 0.08 -0.04 1.46 1.25 1xf7A9 LYS 11 HG3 -0.15 0.02 -0.22 -0.04 1.46 1.07 1xf7A9 LYS 11 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.57 1xf7A9 LYS 11 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.53 1xf7A9 LYS 11 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.93 1xf7A9 LYS 11 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1xf7A9 PHE 12 H 0.13 0.69 0.32 -0.55 8.34 8.93 1xf7A9 PHE 12 HA 0.08 0.17 0.78 -0.75 4.62 4.90 1xf7A9 PHE 12 HB2 0.14 0.09 -0.01 -0.04 3.15 3.32 1xf7A9 PHE 12 HB3 0.16 -0.22 0.14 -0.04 3.06 3.09 1xf7A9 PHE 12 HD2 0.03 -0.01 -0.20 -0.04 7.28 7.07 1xf7A9 PHE 12 HE2 -0.17 0.00 -0.16 -0.04 7.38 7.01 1xf7A9 PHE 12 HZ -1.43 -0.01 -0.15 -0.04 7.32 5.69 1xf7A9 SER 13 H 0.41 -0.03 0.23 -0.55 8.46 8.52 1xf7A9 SER 13 HA 0.21 0.32 0.81 -0.75 4.49 5.08 1xf7A9 SER 13 HB2 0.14 0.08 0.06 -0.04 3.95 4.19 1xf7A9 SER 13 HB3 0.15 0.01 0.05 -0.04 3.93 4.09 1xf7A9 ARG 14 H 0.12 -0.18 0.21 -0.55 8.46 8.06 1xf7A9 ARG 14 HA -0.15 0.41 0.83 -0.75 4.34 4.68 1xf7A9 ARG 14 HB2 -0.83 -0.27 0.13 -0.04 1.90 0.89 1xf7A9 ARG 14 HB3 -0.38 0.01 0.19 -0.04 1.80 1.58 1xf7A9 ARG 14 HG2 -0.13 0.21 -0.08 -0.04 1.67 1.63 1xf7A9 ARG 14 HG3 -0.26 -0.07 -0.09 -0.04 1.67 1.21 1xf7A9 ARG 14 HD2 -0.19 0.04 0.00 -0.04 3.22 3.03 1xf7A9 ARG 14 HD3 -0.58 -0.09 0.03 -0.04 3.22 2.54 1xf7A9 SER 15 H -0.58 0.26 0.13 -0.55 8.46 7.73 1xf7A9 SER 15 HA -0.77 0.18 0.74 -0.75 4.49 3.88 1xf7A9 SER 15 HB2 -0.37 0.05 0.14 -0.04 3.95 3.73 1xf7A9 SER 15 HB3 -1.38 0.10 -0.02 -0.04 3.93 2.59 1xf7A9 ASP 16 H -0.35 -0.12 -0.23 -0.55 8.40 7.15 1xf7A9 ASP 16 HA -0.13 0.25 0.78 -0.75 4.63 4.77 1xf7A9 ASP 16 HB2 -0.08 0.08 -0.00 -0.04 2.71 2.67 1xf7A9 ASP 16 HB3 -0.13 0.10 -0.01 -0.04 2.70 2.62 1xf7A9 HIS 17 H -0.23 -0.12 -0.04 -0.55 8.41 7.48 1xf7A9 HIS 17 HA -0.10 0.16 0.40 -0.75 4.63 4.33 1xf7A9 HIS 17 HB2 -0.02 -0.08 0.13 -0.04 3.26 3.26 1xf7A9 HIS 17 HB3 0.02 0.12 -0.01 -0.04 3.20 3.29 1xf7A9 HIS 17 HD2 -0.03 0.03 -0.05 -0.04 6.97 6.87 1xf7A9 HIS 17 HE1 0.04 0.09 0.02 -0.04 7.75 7.86 1xf7A9 LEU 18 H -0.21 0.10 -0.25 -0.55 8.37 7.47 1xf7A9 LEU 18 HA -1.17 0.06 0.16 -0.75 4.35 2.65 1xf7A9 LEU 18 HB2 -0.07 0.08 -0.03 -0.04 1.64 1.58 1xf7A9 LEU 18 HB3 -0.16 -0.01 -0.18 -0.04 1.64 1.25 1xf7A9 LEU 18 HG -0.03 0.00 -0.32 -0.04 1.64 1.25 1xf7A9 LEU 18 HD13 0.12 -0.03 -0.31 -0.04 0.93 0.67 1xf7A9 LEU 18 HD23 0.09 0.02 -0.02 -0.04 0.89 0.95 1xf7A9 LYS 19 H -0.14 0.09 -0.58 -0.55 8.42 7.22 1xf7A9 LYS 19 HA -0.05 0.03 0.37 -0.75 4.32 3.91 1xf7A9 LYS 19 HB2 -0.06 0.02 0.06 -0.04 1.87 1.85 1xf7A9 LYS 19 HB3 -0.07 0.08 0.12 -0.04 1.79 1.87 1xf7A9 LYS 19 HG2 -0.04 0.01 -0.02 -0.04 1.46 1.37 1xf7A9 LYS 19 HG3 -0.05 0.04 -0.26 -0.04 1.46 1.15 1xf7A9 LYS 19 HD2 -0.04 -0.08 -0.06 -0.04 1.69 1.48 1xf7A9 LYS 19 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1xf7A9 LYS 19 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1xf7A9 LYS 19 HE3 -0.03 -0.01 -0.12 -0.04 2.99 2.79 1xf7A9 THR 20 H -0.08 0.41 -0.04 -0.55 8.28 8.03 1xf7A9 THR 20 HA -0.05 0.01 0.32 -0.75 4.39 3.91 1xf7A9 THR 20 HB -0.04 0.04 0.12 -0.04 4.32 4.40 1xf7A9 THR 20 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.15 1xf7A9 HIS 21 H -0.12 0.34 -0.83 -0.55 8.41 7.26 1xf7A9 HIS 21 HA -0.09 0.09 0.50 -0.75 4.63 4.37 1xf7A9 HIS 21 HB2 -0.17 -0.05 -0.08 -0.04 3.26 2.92 1xf7A9 HIS 21 HB3 -0.66 0.11 0.02 -0.04 3.20 2.63 1xf7A9 HIS 21 HD2 0.07 -0.01 -0.05 -0.04 6.97 6.93 1xf7A9 HIS 21 HE1 0.15 0.02 -0.09 -0.04 7.75 7.79 1xf7A9 THR 22 H -0.03 0.66 0.18 -0.55 8.28 8.54 1xf7A9 THR 22 HA -0.05 -0.10 0.36 -0.75 4.39 3.85 1xf7A9 THR 22 HB 0.00 0.12 0.06 -0.04 4.32 4.46 1xf7A9 THR 22 HG23 0.14 -0.04 0.03 -0.04 1.22 1.31 1xf7A9 ARG 23 H -0.13 0.45 -0.72 -0.55 8.46 7.51 1xf7A9 ARG 23 HA -0.07 -0.03 0.26 -0.75 4.34 3.75 1xf7A9 ARG 23 HB2 -0.06 0.09 0.08 -0.04 1.90 1.98 1xf7A9 ARG 23 HB3 -0.05 -0.04 -0.02 -0.04 1.80 1.65 1xf7A9 ARG 23 HG2 -0.08 0.06 -0.14 -0.04 1.67 1.47 1xf7A9 ARG 23 HG3 -0.10 0.16 -0.11 -0.04 1.67 1.58 1xf7A9 ARG 23 HD2 -0.04 -0.12 0.03 -0.04 3.22 3.05 1xf7A9 ARG 23 HD3 -0.05 -0.04 0.07 -0.04 3.22 3.16 1xf7A9 THR 24 H -0.34 0.18 -0.83 -0.55 8.28 6.74 1xf7A9 THR 24 HA -0.16 0.13 0.69 -0.75 4.39 4.30 1xf7A9 THR 24 HB -0.33 0.12 0.01 -0.04 4.32 4.08 1xf7A9 THR 24 HG23 -1.00 -0.05 -0.15 -0.04 1.22 -0.01 1xf7A9 HIS 25 H -0.29 0.19 0.18 -0.55 8.41 7.95 1xf7A9 HIS 25 HA -0.03 0.14 0.64 -0.75 4.63 4.64 1xf7A9 HIS 25 HB2 -0.03 0.09 0.18 -0.04 3.26 3.46 1xf7A9 HIS 25 HB3 -0.01 0.02 0.06 -0.04 3.20 3.22 1xf7A9 HIS 25 HD2 -0.02 -0.01 0.12 -0.04 6.97 7.02 1xf7A9 HIS 25 HE1 0.09 0.02 -0.11 -0.04 7.75 7.71 1xf7A9 THR 26 H 0.01 0.22 0.04 -0.55 8.28 8.00 1xf7A9 THR 26 HA 0.01 0.20 0.65 -0.75 4.39 4.50 1xf7A9 THR 26 HB 0.01 0.04 0.01 -0.04 4.32 4.35 1xf7A9 THR 26 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 1xf7A9 GLY 27 H -0.02 0.26 -0.82 -0.55 8.43 7.31 1xf7A9 GLY 27 HA2 -0.06 0.26 0.07 -0.51 4.01 3.78 1xf7A9 GLY 27 HA3 -0.03 0.00 0.14 -0.51 4.01 3.61 1xf7A9 GLU 28 H -0.02 0.06 -0.34 -0.55 8.60 7.76 1xf7A9 GLU 28 HA -0.02 0.11 0.77 -0.75 4.29 4.40 1xf7A9 GLU 28 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 1xf7A9 GLU 28 HB3 -0.01 -0.01 0.16 -0.04 1.99 2.08 1xf7A9 GLU 28 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 1xf7A9 GLU 28 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1xf7A9 LYS 29 H -0.03 0.34 -0.03 -0.55 8.42 8.14 1xf7A9 LYS 29 HA -0.02 -0.01 0.13 -0.75 4.32 3.67 1xf7A9 LYS 29 HB2 -0.01 0.15 0.37 -0.04 1.87 2.34 1xf7A9 LYS 29 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.75 1xf7A9 LYS 29 HG2 -0.01 0.03 -0.55 -0.04 1.46 0.89 1xf7A9 LYS 29 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.35 1xf7A9 LYS 29 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1xf7A9 LYS 29 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 1xf7A9 LYS 29 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1xf7A9 LYS 29 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88