============================================================================= 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 -3.173 7.158 -4.839 -99.200 -91.000 PHE 12 1.000 -1.922 1.232 1.322 -99.200 -91.000 HIS 17 0.900 2.380 7.647 1.527 -99.200 -91.000 HIS 21 0.900 -0.135 -2.808 1.224 -99.200 -91.000 HIS 25 0.900 -0.319 -7.848 -0.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A2 LYS 1 HA -0.05 -0.05 0.23 -0.75 4.32 3.70 1xf7A2 LYS 1 HB2 -0.09 -0.07 0.01 -0.04 1.87 1.68 1xf7A2 LYS 1 HB3 -0.22 0.08 0.01 -0.04 1.79 1.63 1xf7A2 LYS 1 HG2 -0.06 -0.00 0.05 -0.04 1.46 1.41 1xf7A2 LYS 1 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 1xf7A2 LYS 1 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.58 1xf7A2 LYS 1 HD3 -0.10 0.01 0.01 -0.04 1.68 1.56 1xf7A2 LYS 1 HE2 -0.03 0.01 0.02 -0.04 2.99 2.94 1xf7A2 LYS 1 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 1xf7A2 PRO 2 HA 0.15 0.25 0.94 -0.51 4.44 5.28 1xf7A2 PRO 2 HB2 0.02 0.01 0.15 -0.04 2.28 2.42 1xf7A2 PRO 2 HB3 0.02 -0.00 0.14 -0.04 2.02 2.14 1xf7A2 PRO 2 HG2 -0.05 -0.01 -0.04 -0.04 2.03 1.89 1xf7A2 PRO 2 HG3 -0.02 0.00 0.04 -0.04 2.03 2.01 1xf7A2 PRO 2 HD2 -0.10 0.05 0.21 -0.04 3.68 3.79 1xf7A2 PRO 2 HD3 -0.04 0.11 0.13 -0.04 3.65 3.82 1xf7A2 PHE 3 H 0.30 0.43 0.18 -0.55 8.34 8.70 1xf7A2 PHE 3 HA 0.06 0.19 0.73 -0.75 4.62 4.84 1xf7A2 PHE 3 HB2 0.19 -0.10 -0.14 -0.04 3.15 3.06 1xf7A2 PHE 3 HB3 0.12 -0.01 -0.01 -0.04 3.06 3.11 1xf7A2 PHE 3 HD2 0.05 0.01 -0.41 -0.04 7.28 6.89 1xf7A2 PHE 3 HE2 0.01 0.13 -0.08 -0.04 7.38 7.40 1xf7A2 PHE 3 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.20 1xf7A2 GLN 4 H 0.22 0.22 0.17 -0.55 8.47 8.53 1xf7A2 GLN 4 HA 0.17 0.27 0.98 -0.75 4.36 5.04 1xf7A2 GLN 4 HB2 0.05 0.05 -0.18 -0.04 2.15 2.02 1xf7A2 GLN 4 HB3 0.07 -0.02 -0.05 -0.04 2.02 1.98 1xf7A2 GLN 4 HG2 0.08 0.06 -0.26 -0.04 2.40 2.24 1xf7A2 GLN 4 HG3 0.05 0.04 -0.02 -0.04 2.39 2.42 1xf7A2 GLN 4 HE21 0.01 0.01 -0.07 -0.04 6.97 6.88 1xf7A2 GLN 4 HE22 0.03 -0.04 -0.11 -0.04 7.69 7.53 1xf7A2 CYS 5 H 0.18 0.62 0.34 -0.55 8.50 9.09 1xf7A2 CYS 5 HA 0.19 0.16 0.79 -0.75 4.58 4.97 1xf7A2 CYS 5 HB2 0.40 0.13 0.05 -0.04 2.97 3.52 1xf7A2 CYS 5 HB3 0.25 -0.23 0.30 -0.04 2.97 3.26 1xf7A2 LYS 6 H 0.10 0.23 0.12 -0.55 8.42 8.32 1xf7A2 LYS 6 HA 0.04 0.20 0.64 -0.75 4.32 4.45 1xf7A2 LYS 6 HB2 0.04 0.01 0.14 -0.04 1.87 2.02 1xf7A2 LYS 6 HB3 0.03 0.06 0.17 -0.04 1.79 2.01 1xf7A2 LYS 6 HG2 0.04 0.05 -0.11 -0.04 1.46 1.40 1xf7A2 LYS 6 HG3 0.07 -0.00 -0.09 -0.04 1.46 1.40 1xf7A2 LYS 6 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 1xf7A2 LYS 6 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 1xf7A2 LYS 6 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1xf7A2 LYS 6 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 1xf7A2 THR 7 H 0.05 -0.16 -0.65 -0.55 8.28 6.98 1xf7A2 THR 7 HA -0.08 0.26 0.81 -0.75 4.39 4.62 1xf7A2 THR 7 HB -0.28 -0.08 0.02 -0.04 4.32 3.94 1xf7A2 THR 7 HG23 -0.41 0.03 -0.01 -0.04 1.22 0.79 1xf7A2 CYS 8 H 0.05 -0.23 0.09 -0.55 8.50 7.86 1xf7A2 CYS 8 HA -0.01 0.29 0.85 -0.75 4.58 4.96 1xf7A2 CYS 8 HB2 0.12 0.08 0.00 -0.04 2.97 3.13 1xf7A2 CYS 8 HB3 0.11 0.05 -0.09 -0.04 2.97 2.99 1xf7A2 GLN 9 H 0.08 -0.25 0.18 -0.55 8.47 7.93 1xf7A2 GLN 9 HA 0.04 0.19 0.43 -0.75 4.36 4.26 1xf7A2 GLN 9 HB2 0.01 0.21 0.43 -0.04 2.15 2.76 1xf7A2 GLN 9 HB3 0.01 -0.03 0.20 -0.04 2.02 2.15 1xf7A2 GLN 9 HG2 0.01 -0.04 -0.61 -0.04 2.40 1.72 1xf7A2 GLN 9 HG3 0.01 0.01 -0.09 -0.04 2.39 2.28 1xf7A2 GLN 9 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 1xf7A2 GLN 9 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1xf7A2 ARG 10 H 0.08 -0.10 0.25 -0.55 8.46 8.14 1xf7A2 ARG 10 HA -0.10 0.24 0.82 -0.75 4.34 4.54 1xf7A2 ARG 10 HB2 0.01 0.03 -0.07 -0.04 1.90 1.84 1xf7A2 ARG 10 HB3 -0.07 -0.09 0.02 -0.04 1.80 1.62 1xf7A2 ARG 10 HG2 -0.64 0.14 0.04 -0.04 1.67 1.17 1xf7A2 ARG 10 HG3 -0.18 0.03 0.09 -0.04 1.67 1.57 1xf7A2 ARG 10 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 1xf7A2 ARG 10 HD3 -0.07 -0.04 -0.05 -0.04 3.22 3.02 1xf7A2 LYS 11 H -0.37 0.18 0.20 -0.55 8.42 7.87 1xf7A2 LYS 11 HA -0.10 0.22 1.13 -0.75 4.32 4.82 1xf7A2 LYS 11 HB2 -0.16 -0.04 0.08 -0.04 1.87 1.71 1xf7A2 LYS 11 HB3 -0.06 0.10 0.19 -0.04 1.79 1.98 1xf7A2 LYS 11 HG2 -0.01 0.03 -0.09 -0.04 1.46 1.35 1xf7A2 LYS 11 HG3 -0.07 -0.08 -0.33 -0.04 1.46 0.94 1xf7A2 LYS 11 HD2 -0.03 -0.00 -0.08 -0.04 1.69 1.53 1xf7A2 LYS 11 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.54 1xf7A2 LYS 11 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1xf7A2 LYS 11 HE3 -0.01 -0.01 -0.14 -0.04 2.99 2.79 1xf7A2 PHE 12 H 0.13 0.61 0.32 -0.55 8.34 8.85 1xf7A2 PHE 12 HA 0.05 0.18 0.72 -0.75 4.62 4.82 1xf7A2 PHE 12 HB2 0.12 0.04 -0.05 -0.04 3.15 3.21 1xf7A2 PHE 12 HB3 0.10 -0.19 0.09 -0.04 3.06 3.03 1xf7A2 PHE 12 HD2 0.01 -0.02 -0.24 -0.04 7.28 6.99 1xf7A2 PHE 12 HE2 -0.19 -0.01 -0.18 -0.04 7.38 6.95 1xf7A2 PHE 12 HZ -1.37 -0.01 -0.14 -0.04 7.32 5.77 1xf7A2 SER 13 H 0.36 0.00 0.20 -0.55 8.46 8.48 1xf7A2 SER 13 HA 0.21 0.30 0.92 -0.75 4.49 5.17 1xf7A2 SER 13 HB2 0.14 0.09 0.05 -0.04 3.95 4.18 1xf7A2 SER 13 HB3 0.15 0.04 0.04 -0.04 3.93 4.11 1xf7A2 ARG 14 H 0.13 -0.10 0.19 -0.55 8.46 8.13 1xf7A2 ARG 14 HA -0.15 0.38 0.83 -0.75 4.34 4.64 1xf7A2 ARG 14 HB2 -1.12 -0.10 0.08 -0.04 1.90 0.73 1xf7A2 ARG 14 HB3 -0.45 -0.14 0.19 -0.04 1.80 1.36 1xf7A2 ARG 14 HG2 -0.16 0.13 0.01 -0.04 1.67 1.62 1xf7A2 ARG 14 HG3 -0.18 0.01 -0.16 -0.04 1.67 1.30 1xf7A2 ARG 14 HD2 -0.40 0.03 0.00 -0.04 3.22 2.81 1xf7A2 ARG 14 HD3 -0.55 -0.08 0.02 -0.04 3.22 2.57 1xf7A2 SER 15 H -0.59 0.22 0.18 -0.55 8.46 7.72 1xf7A2 SER 15 HA -1.09 0.17 0.61 -0.75 4.49 3.43 1xf7A2 SER 15 HB2 -0.22 0.06 0.03 -0.04 3.95 3.78 1xf7A2 SER 15 HB3 -0.51 0.12 0.06 -0.04 3.93 3.55 1xf7A2 ASP 16 H -0.30 0.10 0.09 -0.55 8.40 7.74 1xf7A2 ASP 16 HA -0.11 0.14 0.42 -0.75 4.63 4.32 1xf7A2 ASP 16 HB2 -0.05 0.08 0.05 -0.04 2.71 2.76 1xf7A2 ASP 16 HB3 -0.11 0.05 0.11 -0.04 2.70 2.71 1xf7A2 HIS 17 H -0.24 -0.07 -0.56 -0.55 8.41 6.99 1xf7A2 HIS 17 HA -0.11 0.15 0.36 -0.75 4.63 4.27 1xf7A2 HIS 17 HB2 -0.08 0.01 0.06 -0.04 3.26 3.22 1xf7A2 HIS 17 HB3 0.01 0.09 -0.02 -0.04 3.20 3.24 1xf7A2 HIS 17 HD2 -0.05 0.01 -0.15 -0.04 6.97 6.74 1xf7A2 HIS 17 HE1 0.02 0.08 0.01 -0.04 7.75 7.82 1xf7A2 LEU 18 H -0.21 0.30 -0.23 -0.55 8.37 7.68 1xf7A2 LEU 18 HA -0.92 0.01 0.22 -0.75 4.35 2.91 1xf7A2 LEU 18 HB2 -0.03 0.01 0.04 -0.04 1.64 1.63 1xf7A2 LEU 18 HB3 -0.18 0.11 0.14 -0.04 1.64 1.68 1xf7A2 LEU 18 HG -0.02 -0.03 -0.26 -0.04 1.64 1.28 1xf7A2 LEU 18 HD13 0.14 -0.03 -0.33 -0.04 0.93 0.66 1xf7A2 LEU 18 HD23 0.16 0.00 0.00 -0.04 0.89 1.02 1xf7A2 LYS 19 H -0.16 0.54 -0.28 -0.55 8.42 7.97 1xf7A2 LYS 19 HA -0.06 -0.03 0.34 -0.75 4.32 3.81 1xf7A2 LYS 19 HB2 -0.08 0.02 0.10 -0.04 1.87 1.87 1xf7A2 LYS 19 HB3 -0.08 0.10 0.15 -0.04 1.79 1.92 1xf7A2 LYS 19 HG2 -0.05 -0.01 -0.11 -0.04 1.46 1.25 1xf7A2 LYS 19 HG3 -0.04 -0.02 -0.01 -0.04 1.46 1.35 1xf7A2 LYS 19 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 1xf7A2 LYS 19 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1xf7A2 LYS 19 HE2 -0.05 0.09 -0.37 -0.04 2.99 2.62 1xf7A2 LYS 19 HE3 -0.04 -0.00 -0.09 -0.04 2.99 2.82 1xf7A2 THR 20 H -0.09 0.52 -0.09 -0.55 8.28 8.07 1xf7A2 THR 20 HA -0.07 -0.02 0.33 -0.75 4.39 3.88 1xf7A2 THR 20 HB -0.07 0.09 0.15 -0.04 4.32 4.45 1xf7A2 THR 20 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.08 1xf7A2 HIS 21 H -0.17 0.46 -0.44 -0.55 8.41 7.71 1xf7A2 HIS 21 HA -0.15 0.04 0.36 -0.75 4.63 4.13 1xf7A2 HIS 21 HB2 -0.54 -0.05 -0.02 -0.04 3.26 2.61 1xf7A2 HIS 21 HB3 -0.77 0.13 0.13 -0.04 3.20 2.64 1xf7A2 HIS 21 HD2 0.05 -0.05 -0.16 -0.04 6.97 6.77 1xf7A2 HIS 21 HE1 0.15 0.03 -0.08 -0.04 7.75 7.81 1xf7A2 THR 22 H -0.08 0.66 0.10 -0.55 8.28 8.41 1xf7A2 THR 22 HA -0.02 -0.10 0.37 -0.75 4.39 3.88 1xf7A2 THR 22 HB 0.03 -0.07 0.07 -0.04 4.32 4.30 1xf7A2 THR 22 HG23 0.05 0.04 -0.02 -0.04 1.22 1.25 1xf7A2 ARG 23 H -0.15 0.43 -0.87 -0.55 8.46 7.32 1xf7A2 ARG 23 HA -0.08 0.01 0.20 -0.75 4.34 3.72 1xf7A2 ARG 23 HB2 -0.09 0.24 0.08 -0.04 1.90 2.09 1xf7A2 ARG 23 HB3 -0.07 -0.05 0.17 -0.04 1.80 1.81 1xf7A2 ARG 23 HG2 -0.04 -0.05 -0.01 -0.04 1.67 1.52 1xf7A2 ARG 23 HG3 -0.04 0.09 -0.00 -0.04 1.67 1.67 1xf7A2 ARG 23 HD2 -0.05 -0.19 -0.37 -0.04 3.22 2.56 1xf7A2 ARG 23 HD3 -0.05 0.09 -0.11 -0.04 3.22 3.10 1xf7A2 THR 24 H -0.30 0.04 -0.64 -0.55 8.28 6.84 1xf7A2 THR 24 HA -0.16 0.17 0.69 -0.75 4.39 4.33 1xf7A2 THR 24 HB -0.31 -0.06 0.03 -0.04 4.32 3.94 1xf7A2 THR 24 HG23 -0.23 0.02 -0.07 -0.04 1.22 0.90 1xf7A2 HIS 25 H -0.26 0.06 0.19 -0.55 8.41 7.85 1xf7A2 HIS 25 HA -0.03 0.20 0.75 -0.75 4.63 4.79 1xf7A2 HIS 25 HB2 -0.04 0.04 0.21 -0.04 3.26 3.43 1xf7A2 HIS 25 HB3 -0.01 0.02 0.06 -0.04 3.20 3.23 1xf7A2 HIS 25 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.90 1xf7A2 HIS 25 HE1 0.08 0.04 -0.11 -0.04 7.75 7.72 1xf7A2 THR 26 H 0.02 0.47 0.26 -0.55 8.28 8.48 1xf7A2 THR 26 HA 0.01 0.19 0.72 -0.75 4.39 4.56 1xf7A2 THR 26 HB 0.00 -0.02 0.16 -0.04 4.32 4.43 1xf7A2 THR 26 HG23 0.04 0.00 -0.03 -0.04 1.22 1.19 1xf7A2 GLY 27 H -0.02 0.29 -1.11 -0.55 8.43 7.04 1xf7A2 GLY 27 HA2 -0.04 0.10 0.59 -0.51 4.01 4.16 1xf7A2 GLY 27 HA3 -0.06 0.25 -0.16 -0.51 4.01 3.52 1xf7A2 GLU 28 H -0.02 0.08 -0.28 -0.55 8.60 7.84 1xf7A2 GLU 28 HA -0.01 0.22 0.70 -0.75 4.29 4.44 1xf7A2 GLU 28 HB2 -0.00 0.04 -0.04 -0.04 2.09 2.04 1xf7A2 GLU 28 HB3 -0.01 -0.10 0.05 -0.04 1.99 1.89 1xf7A2 GLU 28 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 1xf7A2 GLU 28 HG3 -0.00 -0.03 -0.04 -0.04 2.34 2.23 1xf7A2 LYS 29 H -0.01 -0.04 -0.02 -0.55 8.42 7.79 1xf7A2 LYS 29 HA -0.01 0.03 0.13 -0.75 4.32 3.72 1xf7A2 LYS 29 HB2 -0.01 -0.00 0.00 -0.04 1.87 1.81 1xf7A2 LYS 29 HB3 -0.02 0.09 -0.21 -0.04 1.79 1.61 1xf7A2 LYS 29 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.40 1xf7A2 LYS 29 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1xf7A2 LYS 29 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1xf7A2 LYS 29 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 1xf7A2 LYS 29 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1xf7A2 LYS 29 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.94