============================================================================= 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 -3.093 7.096 -5.186 -99.200 -91.000 PHE 12 1.000 -1.944 1.548 1.180 -99.200 -91.000 HIS 17 0.900 1.858 7.555 1.798 -99.200 -91.000 HIS 21 0.900 -0.137 -2.770 1.154 -99.200 -91.000 HIS 25 0.900 -0.259 -7.862 -0.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A26 LYS 1 HA -0.05 -0.05 0.19 -0.75 4.32 3.65 1xf7A26 LYS 1 HB2 0.02 -0.05 0.09 -0.04 1.87 1.88 1xf7A26 LYS 1 HB3 0.10 -0.01 0.16 -0.04 1.79 2.00 1xf7A26 LYS 1 HG2 -0.23 0.08 -0.01 -0.04 1.46 1.26 1xf7A26 LYS 1 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.36 1xf7A26 LYS 1 HD2 0.17 -0.06 0.04 -0.04 1.69 1.80 1xf7A26 LYS 1 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 1xf7A26 LYS 1 HE2 0.05 0.00 0.04 -0.04 2.99 3.05 1xf7A26 LYS 1 HE3 0.06 -0.04 0.02 -0.04 2.99 2.99 1xf7A26 PRO 2 HA 0.17 0.07 0.41 -0.51 4.44 4.58 1xf7A26 PRO 2 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 1xf7A26 PRO 2 HB3 0.04 0.00 0.20 -0.04 2.02 2.22 1xf7A26 PRO 2 HG2 -0.05 -0.02 0.03 -0.04 2.03 1.94 1xf7A26 PRO 2 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.04 1xf7A26 PRO 2 HD2 -0.04 0.02 0.18 -0.04 3.68 3.80 1xf7A26 PRO 2 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 1xf7A26 PHE 3 H 0.31 0.36 0.10 -0.55 8.34 8.56 1xf7A26 PHE 3 HA 0.06 0.19 0.72 -0.75 4.62 4.84 1xf7A26 PHE 3 HB2 0.18 -0.07 -0.12 -0.04 3.15 3.10 1xf7A26 PHE 3 HB3 0.11 -0.08 0.03 -0.04 3.06 3.08 1xf7A26 PHE 3 HD2 0.04 -0.03 -0.38 -0.04 7.28 6.87 1xf7A26 PHE 3 HE2 -0.00 0.07 -0.01 -0.04 7.38 7.40 1xf7A26 PHE 3 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.21 1xf7A26 GLN 4 H 0.25 0.24 0.18 -0.55 8.47 8.59 1xf7A26 GLN 4 HA 0.22 0.23 0.88 -0.75 4.36 4.94 1xf7A26 GLN 4 HB2 0.06 0.07 -0.25 -0.04 2.15 1.99 1xf7A26 GLN 4 HB3 0.08 -0.02 -0.09 -0.04 2.02 1.95 1xf7A26 GLN 4 HG2 0.08 0.03 -0.08 -0.04 2.40 2.39 1xf7A26 GLN 4 HG3 0.04 0.06 -0.17 -0.04 2.39 2.28 1xf7A26 GLN 4 HE21 0.00 0.03 -0.20 -0.04 6.97 6.76 1xf7A26 GLN 4 HE22 0.00 0.01 -0.08 -0.04 7.69 7.59 1xf7A26 CYS 5 H 0.18 0.65 0.36 -0.55 8.50 9.14 1xf7A26 CYS 5 HA 0.18 0.14 0.78 -0.75 4.58 4.93 1xf7A26 CYS 5 HB2 0.32 0.12 0.11 -0.04 2.97 3.48 1xf7A26 CYS 5 HB3 0.22 -0.21 0.35 -0.04 2.97 3.29 1xf7A26 LYS 6 H 0.10 0.23 0.14 -0.55 8.42 8.34 1xf7A26 LYS 6 HA 0.05 0.19 0.63 -0.75 4.32 4.44 1xf7A26 LYS 6 HB2 0.05 0.00 0.15 -0.04 1.87 2.03 1xf7A26 LYS 6 HB3 0.03 0.06 0.17 -0.04 1.79 2.01 1xf7A26 LYS 6 HG2 0.07 -0.01 -0.06 -0.04 1.46 1.42 1xf7A26 LYS 6 HG3 0.05 0.03 0.03 -0.04 1.46 1.52 1xf7A26 LYS 6 HD2 0.04 0.02 -0.06 -0.04 1.69 1.64 1xf7A26 LYS 6 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1xf7A26 LYS 6 HE2 0.03 0.03 -0.11 -0.04 2.99 2.89 1xf7A26 LYS 6 HE3 0.04 0.03 -0.09 -0.04 2.99 2.93 1xf7A26 THR 7 H 0.07 -0.13 -0.78 -0.55 8.28 6.89 1xf7A26 THR 7 HA -0.06 0.27 0.82 -0.75 4.39 4.66 1xf7A26 THR 7 HB -0.12 -0.10 0.01 -0.04 4.32 4.07 1xf7A26 THR 7 HG23 -0.31 0.03 -0.01 -0.04 1.22 0.89 1xf7A26 CYS 8 H 0.08 -0.22 0.10 -0.55 8.50 7.90 1xf7A26 CYS 8 HA -0.02 0.28 0.85 -0.75 4.58 4.95 1xf7A26 CYS 8 HB2 0.12 0.08 0.01 -0.04 2.97 3.14 1xf7A26 CYS 8 HB3 0.07 0.02 -0.08 -0.04 2.97 2.94 1xf7A26 GLN 9 H 0.09 -0.26 0.20 -0.55 8.47 7.95 1xf7A26 GLN 9 HA 0.05 0.18 0.43 -0.75 4.36 4.26 1xf7A26 GLN 9 HB2 0.02 0.26 0.40 -0.04 2.15 2.79 1xf7A26 GLN 9 HB3 0.01 -0.03 0.20 -0.04 2.02 2.16 1xf7A26 GLN 9 HG2 0.01 0.01 -0.07 -0.04 2.40 2.31 1xf7A26 GLN 9 HG3 0.02 0.00 -0.04 -0.04 2.39 2.34 1xf7A26 GLN 9 HE21 0.03 0.07 -0.15 -0.04 6.97 6.88 1xf7A26 GLN 9 HE22 0.00 0.09 -0.75 -0.04 7.69 6.99 1xf7A26 ARG 10 H 0.07 -0.06 0.30 -0.55 8.46 8.21 1xf7A26 ARG 10 HA -0.11 0.24 0.85 -0.75 4.34 4.56 1xf7A26 ARG 10 HB2 -0.02 0.05 -0.04 -0.04 1.90 1.85 1xf7A26 ARG 10 HB3 -0.12 -0.12 0.06 -0.04 1.80 1.58 1xf7A26 ARG 10 HG2 -0.87 0.17 -0.05 -0.04 1.67 0.88 1xf7A26 ARG 10 HG3 -0.26 0.02 0.13 -0.04 1.67 1.52 1xf7A26 ARG 10 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1xf7A26 ARG 10 HD3 -0.09 -0.07 -0.03 -0.04 3.22 2.98 1xf7A26 LYS 11 H -0.33 0.18 0.20 -0.55 8.42 7.91 1xf7A26 LYS 11 HA -0.07 0.18 1.12 -0.75 4.32 4.80 1xf7A26 LYS 11 HB2 -0.04 0.14 0.21 -0.04 1.87 2.14 1xf7A26 LYS 11 HB3 -0.07 -0.03 0.02 -0.04 1.79 1.67 1xf7A26 LYS 11 HG2 -0.17 -0.07 0.12 -0.04 1.46 1.29 1xf7A26 LYS 11 HG3 -0.17 0.01 -0.13 -0.04 1.46 1.13 1xf7A26 LYS 11 HD2 -0.05 -0.00 -0.00 -0.04 1.69 1.59 1xf7A26 LYS 11 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.56 1xf7A26 LYS 11 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 1xf7A26 LYS 11 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 1xf7A26 PHE 12 H 0.16 0.66 0.30 -0.55 8.34 8.91 1xf7A26 PHE 12 HA 0.07 0.18 0.71 -0.75 4.62 4.82 1xf7A26 PHE 12 HB2 0.13 0.05 -0.12 -0.04 3.15 3.17 1xf7A26 PHE 12 HB3 0.13 -0.20 0.03 -0.04 3.06 2.98 1xf7A26 PHE 12 HD2 0.02 -0.04 -0.22 -0.04 7.28 6.99 1xf7A26 PHE 12 HE2 -0.19 -0.04 -0.10 -0.04 7.38 7.01 1xf7A26 PHE 12 HZ -1.09 -0.04 -0.07 -0.04 7.32 6.08 1xf7A26 SER 13 H 0.38 -0.02 0.17 -0.55 8.46 8.45 1xf7A26 SER 13 HA 0.19 0.23 0.76 -0.75 4.49 4.92 1xf7A26 SER 13 HB2 0.11 0.09 -0.00 -0.04 3.95 4.10 1xf7A26 SER 13 HB3 0.14 0.03 -0.01 -0.04 3.93 4.05 1xf7A26 ARG 14 H 0.08 -0.16 0.14 -0.55 8.46 7.97 1xf7A26 ARG 14 HA -0.10 0.39 0.78 -0.75 4.34 4.65 1xf7A26 ARG 14 HB2 -0.95 -0.04 -0.02 -0.04 1.90 0.86 1xf7A26 ARG 14 HB3 -0.40 -0.18 0.16 -0.04 1.80 1.33 1xf7A26 ARG 14 HG2 -0.15 0.13 -0.05 -0.04 1.67 1.57 1xf7A26 ARG 14 HG3 -0.20 -0.04 -0.32 -0.04 1.67 1.08 1xf7A26 ARG 14 HD2 -0.87 -0.01 -0.05 -0.04 3.22 2.24 1xf7A26 ARG 14 HD3 -0.35 -0.01 -0.03 -0.04 3.22 2.79 1xf7A26 SER 15 H -0.59 0.23 0.19 -0.55 8.46 7.74 1xf7A26 SER 15 HA -1.03 0.19 0.76 -0.75 4.49 3.65 1xf7A26 SER 15 HB2 -0.30 0.04 0.10 -0.04 3.95 3.76 1xf7A26 SER 15 HB3 -0.81 0.15 0.07 -0.04 3.93 3.29 1xf7A26 ASP 16 H -0.32 0.12 0.06 -0.55 8.40 7.71 1xf7A26 ASP 16 HA -0.11 0.17 0.57 -0.75 4.63 4.51 1xf7A26 ASP 16 HB2 -0.04 0.10 0.14 -0.04 2.71 2.87 1xf7A26 ASP 16 HB3 -0.10 0.05 0.07 -0.04 2.70 2.68 1xf7A26 HIS 17 H -0.18 -0.11 -1.07 -0.55 8.41 6.50 1xf7A26 HIS 17 HA -0.12 0.26 0.64 -0.75 4.63 4.65 1xf7A26 HIS 17 HB2 -0.08 0.01 -0.11 -0.04 3.26 3.05 1xf7A26 HIS 17 HB3 0.12 0.07 0.02 -0.04 3.20 3.36 1xf7A26 HIS 17 HD2 -0.05 0.22 -0.38 -0.04 6.97 6.72 1xf7A26 HIS 17 HE1 0.03 0.07 -0.02 -0.04 7.75 7.80 1xf7A26 LEU 18 H -0.28 -0.09 -0.30 -0.55 8.37 7.16 1xf7A26 LEU 18 HA -0.92 0.18 0.73 -0.75 4.35 3.58 1xf7A26 LEU 18 HB2 -0.19 0.08 0.01 -0.04 1.64 1.49 1xf7A26 LEU 18 HB3 -0.22 0.09 0.22 -0.04 1.64 1.69 1xf7A26 LEU 18 HG -0.04 -0.05 -0.18 -0.04 1.64 1.33 1xf7A26 LEU 18 HD13 0.04 -0.03 -0.23 -0.04 0.93 0.67 1xf7A26 LEU 18 HD23 0.16 0.02 0.03 -0.04 0.89 1.05 1xf7A26 LYS 19 H -0.18 0.63 0.23 -0.55 8.42 8.55 1xf7A26 LYS 19 HA -0.06 0.07 0.42 -0.75 4.32 4.00 1xf7A26 LYS 19 HB2 -0.09 0.02 0.09 -0.04 1.87 1.84 1xf7A26 LYS 19 HB3 -0.05 0.05 0.13 -0.04 1.79 1.88 1xf7A26 LYS 19 HG2 -0.04 0.00 0.05 -0.04 1.46 1.43 1xf7A26 LYS 19 HG3 -0.09 0.02 0.15 -0.04 1.46 1.49 1xf7A26 LYS 19 HD2 -0.03 0.00 0.02 -0.04 1.69 1.64 1xf7A26 LYS 19 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.54 1xf7A26 LYS 19 HE2 -0.03 0.01 0.02 -0.04 2.99 2.94 1xf7A26 LYS 19 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1xf7A26 THR 20 H -0.14 -0.17 -1.25 -0.55 8.28 6.17 1xf7A26 THR 20 HA -0.06 0.22 0.63 -0.75 4.39 4.42 1xf7A26 THR 20 HB -0.08 -0.03 -0.25 -0.04 4.32 3.92 1xf7A26 THR 20 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.07 1xf7A26 HIS 21 H -0.14 -0.08 -0.39 -0.55 8.41 7.25 1xf7A26 HIS 21 HA -0.11 0.12 0.34 -0.75 4.63 4.22 1xf7A26 HIS 21 HB2 -0.38 0.16 0.15 -0.04 3.26 3.15 1xf7A26 HIS 21 HB3 -0.53 -0.00 0.28 -0.04 3.20 2.90 1xf7A26 HIS 21 HD2 0.08 -0.06 -0.07 -0.04 6.97 6.87 1xf7A26 HIS 21 HE1 0.15 0.05 -0.07 -0.04 7.75 7.83 1xf7A26 THR 22 H -0.04 0.60 0.03 -0.55 8.28 8.32 1xf7A26 THR 22 HA -0.07 -0.02 0.34 -0.75 4.39 3.89 1xf7A26 THR 22 HB 0.03 -0.00 0.00 -0.04 4.32 4.31 1xf7A26 THR 22 HG23 0.12 0.02 0.05 -0.04 1.22 1.36 1xf7A26 ARG 23 H -0.14 0.22 -1.24 -0.55 8.46 6.74 1xf7A26 ARG 23 HA -0.07 -0.09 0.43 -0.75 4.34 3.85 1xf7A26 ARG 23 HB2 -0.09 0.24 0.06 -0.04 1.90 2.07 1xf7A26 ARG 23 HB3 -0.06 0.03 0.14 -0.04 1.80 1.87 1xf7A26 ARG 23 HG2 -0.07 -0.12 -0.35 -0.04 1.67 1.09 1xf7A26 ARG 23 HG3 -0.05 0.04 0.04 -0.04 1.67 1.66 1xf7A26 ARG 23 HD2 -0.04 -0.14 -0.24 -0.04 3.22 2.76 1xf7A26 ARG 23 HD3 -0.03 0.06 -0.05 -0.04 3.22 3.15 1xf7A26 THR 24 H -0.30 0.01 -1.00 -0.55 8.28 6.44 1xf7A26 THR 24 HA -0.15 0.08 0.62 -0.75 4.39 4.18 1xf7A26 THR 24 HB -0.31 0.11 -0.05 -0.04 4.32 4.03 1xf7A26 THR 24 HG23 -0.96 -0.04 -0.18 -0.04 1.22 0.01 1xf7A26 HIS 25 H -0.25 0.08 0.10 -0.55 8.41 7.80 1xf7A26 HIS 25 HA -0.03 0.19 0.70 -0.75 4.63 4.73 1xf7A26 HIS 25 HB2 -0.03 0.03 0.17 -0.04 3.26 3.38 1xf7A26 HIS 25 HB3 -0.01 0.05 0.03 -0.04 3.20 3.23 1xf7A26 HIS 25 HD2 0.02 -0.05 0.01 -0.04 6.97 6.91 1xf7A26 HIS 25 HE1 0.07 0.05 -0.10 -0.04 7.75 7.72 1xf7A26 THR 26 H 0.02 0.26 0.24 -0.55 8.28 8.25 1xf7A26 THR 26 HA 0.02 0.23 0.80 -0.75 4.39 4.69 1xf7A26 THR 26 HB 0.04 -0.01 0.01 -0.04 4.32 4.31 1xf7A26 THR 26 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.09 1xf7A26 GLY 27 H -0.04 -0.07 -0.18 -0.55 8.43 7.59 1xf7A26 GLY 27 HA2 -0.02 0.21 0.69 -0.51 4.01 4.38 1xf7A26 GLY 27 HA3 -0.04 0.01 0.28 -0.51 4.01 3.76 1xf7A26 GLU 28 H -0.02 0.16 -0.67 -0.55 8.60 7.52 1xf7A26 GLU 28 HA -0.03 0.01 0.16 -0.75 4.29 3.68 1xf7A26 GLU 28 HB2 -0.01 0.04 -0.03 -0.04 2.09 2.05 1xf7A26 GLU 28 HB3 -0.01 -0.00 -0.00 -0.04 1.99 1.94 1xf7A26 GLU 28 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1xf7A26 GLU 28 HG3 -0.01 0.01 -0.24 -0.04 2.34 2.05 1xf7A26 LYS 29 H -0.05 0.07 0.06 -0.55 8.42 7.95 1xf7A26 LYS 29 HA -0.03 0.22 0.74 -0.75 4.32 4.50 1xf7A26 LYS 29 HB2 -0.05 0.26 0.06 -0.04 1.87 2.10 1xf7A26 LYS 29 HB3 -0.06 -0.06 0.13 -0.04 1.79 1.76 1xf7A26 LYS 29 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.40 1xf7A26 LYS 29 HG3 -0.03 -0.06 0.07 -0.04 1.46 1.40 1xf7A26 LYS 29 HD2 -0.02 0.03 0.10 -0.04 1.69 1.76 1xf7A26 LYS 29 HD3 -0.03 0.04 0.05 -0.04 1.68 1.69 1xf7A26 LYS 29 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1xf7A26 LYS 29 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92