============================================================================= 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 -3.114 7.285 -4.990 -99.200 -91.000 PHE 12 1.000 -1.886 1.396 1.382 -99.200 -91.000 HIS 17 0.900 2.114 7.815 1.260 -99.200 -91.000 HIS 21 0.900 -0.118 -2.637 1.499 -99.200 -91.000 HIS 25 0.900 -0.178 -7.748 -0.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A16 LYS 1 HA -0.07 -0.04 0.21 -0.75 4.32 3.68 1xf7A16 LYS 1 HB2 0.00 -0.05 0.09 -0.04 1.87 1.87 1xf7A16 LYS 1 HB3 0.07 -0.03 0.16 -0.04 1.79 1.96 1xf7A16 LYS 1 HG2 0.02 -0.07 0.03 -0.04 1.46 1.40 1xf7A16 LYS 1 HG3 -0.12 0.01 -0.03 -0.04 1.46 1.28 1xf7A16 LYS 1 HD2 -0.25 -0.05 -0.03 -0.04 1.69 1.31 1xf7A16 LYS 1 HD3 -0.20 0.11 -0.02 -0.04 1.68 1.52 1xf7A16 LYS 1 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 1xf7A16 LYS 1 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.87 1xf7A16 PRO 2 HA 0.17 0.20 0.74 -0.51 4.44 5.05 1xf7A16 PRO 2 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 1xf7A16 PRO 2 HB3 0.02 0.00 0.15 -0.04 2.02 2.16 1xf7A16 PRO 2 HG2 -0.06 -0.03 -0.00 -0.04 2.03 1.90 1xf7A16 PRO 2 HG3 -0.02 -0.00 0.05 -0.04 2.03 2.01 1xf7A16 PRO 2 HD2 -0.06 0.03 0.19 -0.04 3.68 3.80 1xf7A16 PRO 2 HD3 -0.01 0.16 0.15 -0.04 3.65 3.91 1xf7A16 PHE 3 H 0.29 0.43 0.22 -0.55 8.34 8.73 1xf7A16 PHE 3 HA 0.06 0.17 0.72 -0.75 4.62 4.81 1xf7A16 PHE 3 HB2 0.18 -0.10 -0.11 -0.04 3.15 3.08 1xf7A16 PHE 3 HB3 0.13 -0.05 -0.00 -0.04 3.06 3.09 1xf7A16 PHE 3 HD2 0.04 0.01 -0.36 -0.04 7.28 6.94 1xf7A16 PHE 3 HE2 0.00 0.13 -0.02 -0.04 7.38 7.45 1xf7A16 PHE 3 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 1xf7A16 GLN 4 H 0.19 0.21 0.16 -0.55 8.47 8.49 1xf7A16 GLN 4 HA 0.15 0.27 1.01 -0.75 4.36 5.04 1xf7A16 GLN 4 HB2 0.03 0.06 -0.21 -0.04 2.15 1.99 1xf7A16 GLN 4 HB3 0.06 -0.02 -0.05 -0.04 2.02 1.96 1xf7A16 GLN 4 HG2 0.07 -0.06 -0.38 -0.04 2.40 1.98 1xf7A16 GLN 4 HG3 0.03 0.10 -0.09 -0.04 2.39 2.39 1xf7A16 GLN 4 HE21 0.01 0.03 -0.09 -0.04 6.97 6.87 1xf7A16 GLN 4 HE22 0.02 -0.04 -0.15 -0.04 7.69 7.48 1xf7A16 CYS 5 H 0.17 0.71 0.33 -0.55 8.50 9.15 1xf7A16 CYS 5 HA 0.20 0.16 0.79 -0.75 4.58 4.99 1xf7A16 CYS 5 HB2 0.46 0.12 0.07 -0.04 2.97 3.58 1xf7A16 CYS 5 HB3 0.27 -0.17 0.37 -0.04 2.97 3.39 1xf7A16 LYS 6 H 0.10 0.29 0.09 -0.55 8.42 8.34 1xf7A16 LYS 6 HA 0.04 0.15 0.53 -0.75 4.32 4.28 1xf7A16 LYS 6 HB2 0.02 0.06 0.14 -0.04 1.87 2.05 1xf7A16 LYS 6 HB3 0.04 0.02 0.03 -0.04 1.79 1.84 1xf7A16 LYS 6 HG2 0.03 0.04 0.04 -0.04 1.46 1.53 1xf7A16 LYS 6 HG3 0.03 0.03 0.05 -0.04 1.46 1.53 1xf7A16 LYS 6 HD2 0.07 -0.12 0.01 -0.04 1.69 1.61 1xf7A16 LYS 6 HD3 0.05 0.03 0.00 -0.04 1.68 1.73 1xf7A16 LYS 6 HE2 0.06 0.02 0.04 -0.04 2.99 3.07 1xf7A16 LYS 6 HE3 0.08 -0.01 0.05 -0.04 2.99 3.07 1xf7A16 THR 7 H 0.05 -0.07 -0.98 -0.55 8.28 6.74 1xf7A16 THR 7 HA -0.07 0.26 0.82 -0.75 4.39 4.65 1xf7A16 THR 7 HB -0.20 -0.06 -0.01 -0.04 4.32 4.00 1xf7A16 THR 7 HG23 -0.25 0.03 -0.02 -0.04 1.22 0.93 1xf7A16 CYS 8 H 0.03 -0.23 0.12 -0.55 8.50 7.87 1xf7A16 CYS 8 HA -0.04 0.26 0.83 -0.75 4.58 4.88 1xf7A16 CYS 8 HB2 0.11 0.07 0.00 -0.04 2.97 3.11 1xf7A16 CYS 8 HB3 0.00 0.04 -0.10 -0.04 2.97 2.87 1xf7A16 GLN 9 H 0.08 -0.18 0.31 -0.55 8.47 8.13 1xf7A16 GLN 9 HA 0.03 0.12 0.42 -0.75 4.36 4.18 1xf7A16 GLN 9 HB2 0.01 0.01 -0.22 -0.04 2.15 1.90 1xf7A16 GLN 9 HB3 0.01 0.09 0.46 -0.04 2.02 2.53 1xf7A16 GLN 9 HG2 -0.00 0.00 0.05 -0.04 2.40 2.41 1xf7A16 GLN 9 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.36 1xf7A16 GLN 9 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 1xf7A16 GLN 9 HE22 0.00 0.00 -0.05 -0.04 7.69 7.60 1xf7A16 ARG 10 H 0.07 -0.00 0.34 -0.55 8.46 8.32 1xf7A16 ARG 10 HA -0.12 0.23 0.84 -0.75 4.34 4.53 1xf7A16 ARG 10 HB2 0.02 0.04 -0.06 -0.04 1.90 1.85 1xf7A16 ARG 10 HB3 -0.11 -0.08 0.04 -0.04 1.80 1.61 1xf7A16 ARG 10 HG2 -0.69 0.13 0.03 -0.04 1.67 1.10 1xf7A16 ARG 10 HG3 -0.20 0.03 0.12 -0.04 1.67 1.58 1xf7A16 ARG 10 HD2 0.07 0.01 -0.02 -0.04 3.22 3.23 1xf7A16 ARG 10 HD3 -0.07 -0.03 -0.04 -0.04 3.22 3.03 1xf7A16 LYS 11 H -0.42 0.18 0.20 -0.55 8.42 7.82 1xf7A16 LYS 11 HA -0.19 0.22 1.13 -0.75 4.32 4.72 1xf7A16 LYS 11 HB2 -0.10 0.10 0.17 -0.04 1.87 2.00 1xf7A16 LYS 11 HB3 -0.11 -0.02 -0.01 -0.04 1.79 1.61 1xf7A16 LYS 11 HG2 -0.19 -0.06 0.10 -0.04 1.46 1.27 1xf7A16 LYS 11 HG3 -0.23 -0.00 -0.06 -0.04 1.46 1.13 1xf7A16 LYS 11 HD2 -0.07 0.04 -0.02 -0.04 1.69 1.60 1xf7A16 LYS 11 HD3 -0.07 0.01 -0.02 -0.04 1.68 1.56 1xf7A16 LYS 11 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.84 1xf7A16 LYS 11 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1xf7A16 PHE 12 H 0.07 0.64 0.35 -0.55 8.34 8.84 1xf7A16 PHE 12 HA 0.06 0.18 0.71 -0.75 4.62 4.82 1xf7A16 PHE 12 HB2 0.11 0.05 -0.08 -0.04 3.15 3.20 1xf7A16 PHE 12 HB3 0.11 -0.19 0.04 -0.04 3.06 2.98 1xf7A16 PHE 12 HD2 0.02 -0.03 -0.21 -0.04 7.28 7.03 1xf7A16 PHE 12 HE2 -0.18 -0.02 -0.15 -0.04 7.38 6.99 1xf7A16 PHE 12 HZ -1.34 -0.01 -0.12 -0.04 7.32 5.80 1xf7A16 SER 13 H 0.36 0.01 0.18 -0.55 8.46 8.46 1xf7A16 SER 13 HA 0.20 0.26 0.81 -0.75 4.49 5.01 1xf7A16 SER 13 HB2 0.12 0.07 0.02 -0.04 3.95 4.12 1xf7A16 SER 13 HB3 0.14 0.04 0.02 -0.04 3.93 4.08 1xf7A16 ARG 14 H -0.01 -0.11 0.15 -0.55 8.46 7.93 1xf7A16 ARG 14 HA -0.42 0.39 0.82 -0.75 4.34 4.38 1xf7A16 ARG 14 HB2 -1.32 -0.06 0.03 -0.04 1.90 0.51 1xf7A16 ARG 14 HB3 -0.53 -0.19 0.20 -0.04 1.80 1.24 1xf7A16 ARG 14 HG2 -0.19 0.14 -0.01 -0.04 1.67 1.57 1xf7A16 ARG 14 HG3 -0.26 -0.02 -0.24 -0.04 1.67 1.11 1xf7A16 ARG 14 HD2 -0.55 -0.00 -0.03 -0.04 3.22 2.60 1xf7A16 ARG 14 HD3 -0.35 -0.05 0.01 -0.04 3.22 2.79 1xf7A16 SER 15 H -0.70 0.23 0.20 -0.55 8.46 7.64 1xf7A16 SER 15 HA -0.77 0.19 0.74 -0.75 4.49 3.90 1xf7A16 SER 15 HB2 -0.13 0.06 0.08 -0.04 3.95 3.91 1xf7A16 SER 15 HB3 -0.37 0.13 0.08 -0.04 3.93 3.73 1xf7A16 ASP 16 H -0.32 0.13 0.10 -0.55 8.40 7.76 1xf7A16 ASP 16 HA -0.09 0.13 0.47 -0.75 4.63 4.40 1xf7A16 ASP 16 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 1xf7A16 ASP 16 HB3 -0.09 0.04 0.12 -0.04 2.70 2.72 1xf7A16 HIS 17 H -0.19 -0.10 -1.14 -0.55 8.41 6.43 1xf7A16 HIS 17 HA -0.14 0.25 0.67 -0.75 4.63 4.66 1xf7A16 HIS 17 HB2 -0.08 0.03 -0.01 -0.04 3.26 3.16 1xf7A16 HIS 17 HB3 0.01 0.08 -0.02 -0.04 3.20 3.23 1xf7A16 HIS 17 HD2 -0.07 0.07 -0.47 -0.04 6.97 6.46 1xf7A16 HIS 17 HE1 0.01 0.09 -0.02 -0.04 7.75 7.78 1xf7A16 LEU 18 H -0.19 0.06 -0.20 -0.55 8.37 7.50 1xf7A16 LEU 18 HA -0.72 0.08 0.31 -0.75 4.35 3.27 1xf7A16 LEU 18 HB2 0.12 0.05 0.05 -0.04 1.64 1.82 1xf7A16 LEU 18 HB3 -0.06 0.06 0.21 -0.04 1.64 1.81 1xf7A16 LEU 18 HG 0.06 -0.02 -0.28 -0.04 1.64 1.36 1xf7A16 LEU 18 HD13 0.26 -0.03 -0.36 -0.04 0.93 0.76 1xf7A16 LEU 18 HD23 0.22 -0.00 0.03 -0.04 0.89 1.09 1xf7A16 LYS 19 H -0.11 0.53 -0.03 -0.55 8.42 8.26 1xf7A16 LYS 19 HA -0.04 0.06 0.36 -0.75 4.32 3.94 1xf7A16 LYS 19 HB2 -0.04 0.05 0.10 -0.04 1.87 1.93 1xf7A16 LYS 19 HB3 -0.06 -0.09 0.09 -0.04 1.79 1.69 1xf7A16 LYS 19 HG2 -0.04 0.04 -0.24 -0.04 1.46 1.18 1xf7A16 LYS 19 HG3 -0.03 0.01 -0.05 -0.04 1.46 1.35 1xf7A16 LYS 19 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.61 1xf7A16 LYS 19 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 1xf7A16 LYS 19 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 1xf7A16 LYS 19 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 1xf7A16 THR 20 H -0.08 0.13 -0.36 -0.55 8.28 7.42 1xf7A16 THR 20 HA -0.07 0.02 0.26 -0.75 4.39 3.85 1xf7A16 THR 20 HB -0.09 0.05 0.02 -0.04 4.32 4.26 1xf7A16 THR 20 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.07 1xf7A16 HIS 21 H -0.19 0.24 -0.77 -0.55 8.41 7.14 1xf7A16 HIS 21 HA -0.17 0.06 0.48 -0.75 4.63 4.25 1xf7A16 HIS 21 HB2 -0.62 -0.00 0.03 -0.04 3.26 2.63 1xf7A16 HIS 21 HB3 -0.83 0.09 0.16 -0.04 3.20 2.58 1xf7A16 HIS 21 HD2 0.11 -0.04 -0.12 -0.04 6.97 6.88 1xf7A16 HIS 21 HE1 0.16 0.03 -0.07 -0.04 7.75 7.83 1xf7A16 THR 22 H -0.06 0.67 0.12 -0.55 8.28 8.46 1xf7A16 THR 22 HA -0.08 -0.04 0.34 -0.75 4.39 3.86 1xf7A16 THR 22 HB 0.01 0.11 0.03 -0.04 4.32 4.43 1xf7A16 THR 22 HG23 0.15 -0.04 0.01 -0.04 1.22 1.30 1xf7A16 ARG 23 H -0.17 0.37 -0.88 -0.55 8.46 7.23 1xf7A16 ARG 23 HA -0.08 -0.01 0.12 -0.75 4.34 3.62 1xf7A16 ARG 23 HB2 -0.09 0.00 -0.02 -0.04 1.90 1.75 1xf7A16 ARG 23 HB3 -0.13 0.23 0.02 -0.04 1.80 1.88 1xf7A16 ARG 23 HG2 -0.08 0.02 -0.01 -0.04 1.67 1.56 1xf7A16 ARG 23 HG3 -0.06 -0.11 0.09 -0.04 1.67 1.55 1xf7A16 ARG 23 HD2 -0.07 0.06 0.01 -0.04 3.22 3.19 1xf7A16 ARG 23 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.11 1xf7A16 THR 24 H -0.41 0.60 -0.44 -0.55 8.28 7.49 1xf7A16 THR 24 HA -0.16 0.08 0.45 -0.75 4.39 4.00 1xf7A16 THR 24 HB -0.22 -0.04 0.13 -0.04 4.32 4.15 1xf7A16 THR 24 HG23 -0.20 0.03 0.05 -0.04 1.22 1.06 1xf7A16 HIS 25 H -0.19 0.36 -0.59 -0.55 8.41 7.44 1xf7A16 HIS 25 HA -0.02 0.16 0.81 -0.75 4.63 4.83 1xf7A16 HIS 25 HB2 -0.03 -0.01 0.13 -0.04 3.26 3.32 1xf7A16 HIS 25 HB3 -0.00 -0.00 -0.00 -0.04 3.20 3.14 1xf7A16 HIS 25 HD2 0.00 -0.07 0.02 -0.04 6.97 6.88 1xf7A16 HIS 25 HE1 0.08 0.02 -0.12 -0.04 7.75 7.68 1xf7A16 THR 26 H 0.05 0.43 0.05 -0.55 8.28 8.27 1xf7A16 THR 26 HA 0.02 0.19 0.75 -0.75 4.39 4.59 1xf7A16 THR 26 HB 0.04 -0.02 0.09 -0.04 4.32 4.39 1xf7A16 THR 26 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 1xf7A16 GLY 27 H -0.02 0.30 -0.26 -0.55 8.43 7.91 1xf7A16 GLY 27 HA2 -0.03 0.10 0.81 -0.51 4.01 4.38 1xf7A16 GLY 27 HA3 -0.05 0.14 0.49 -0.51 4.01 4.08 1xf7A16 GLU 28 H -0.01 0.22 -0.40 -0.55 8.60 7.86 1xf7A16 GLU 28 HA -0.01 0.18 0.76 -0.75 4.29 4.46 1xf7A16 GLU 28 HB2 -0.01 0.03 -0.06 -0.04 2.09 2.00 1xf7A16 GLU 28 HB3 -0.00 0.01 0.11 -0.04 1.99 2.06 1xf7A16 GLU 28 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 1xf7A16 GLU 28 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1xf7A16 LYS 29 H -0.01 0.20 -0.39 -0.55 8.42 7.66 1xf7A16 LYS 29 HA -0.01 0.23 0.61 -0.75 4.32 4.40 1xf7A16 LYS 29 HB2 -0.01 0.01 -0.11 -0.04 1.87 1.73 1xf7A16 LYS 29 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.75 1xf7A16 LYS 29 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 1xf7A16 LYS 29 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1xf7A16 LYS 29 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1xf7A16 LYS 29 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1xf7A16 LYS 29 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1xf7A16 LYS 29 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95