============================================================================= 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 -3.544 7.330 -4.879 -99.200 -91.000 PHE 12 1.000 -1.769 1.494 1.015 -99.200 -91.000 HIS 17 0.900 2.006 7.688 1.888 -99.200 -91.000 HIS 21 0.900 0.058 -2.698 1.066 -99.200 -91.000 HIS 25 0.900 -0.287 -7.551 -0.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A17 LYS 1 HA -0.08 -0.01 0.20 -0.75 4.32 3.67 1xf7A17 LYS 1 HB2 0.14 -0.03 0.14 -0.04 1.87 2.07 1xf7A17 LYS 1 HB3 0.04 -0.03 0.00 -0.04 1.79 1.76 1xf7A17 LYS 1 HG2 0.04 -0.06 0.02 -0.04 1.46 1.42 1xf7A17 LYS 1 HG3 -0.07 0.02 0.03 -0.04 1.46 1.40 1xf7A17 LYS 1 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1xf7A17 LYS 1 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1xf7A17 LYS 1 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1xf7A17 LYS 1 HE3 0.05 0.02 0.05 -0.04 2.99 3.07 1xf7A17 PRO 2 HA 0.17 0.19 0.86 -0.51 4.44 5.16 1xf7A17 PRO 2 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.20 1xf7A17 PRO 2 HB3 0.04 0.01 0.16 -0.04 2.02 2.19 1xf7A17 PRO 2 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.03 1xf7A17 PRO 2 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1xf7A17 PRO 2 HD2 -0.06 0.02 0.21 -0.04 3.68 3.81 1xf7A17 PRO 2 HD3 -0.01 0.25 0.15 -0.04 3.65 4.00 1xf7A17 PHE 3 H 0.34 0.53 0.19 -0.55 8.34 8.84 1xf7A17 PHE 3 HA 0.07 0.16 0.71 -0.75 4.62 4.81 1xf7A17 PHE 3 HB2 0.19 -0.09 -0.21 -0.04 3.15 3.00 1xf7A17 PHE 3 HB3 0.12 -0.05 -0.07 -0.04 3.06 3.02 1xf7A17 PHE 3 HD2 0.04 0.07 -0.40 -0.04 7.28 6.96 1xf7A17 PHE 3 HE2 0.01 0.10 -0.07 -0.04 7.38 7.37 1xf7A17 PHE 3 HZ -0.00 -0.02 -0.08 -0.04 7.32 7.19 1xf7A17 GLN 4 H 0.21 0.22 0.15 -0.55 8.47 8.50 1xf7A17 GLN 4 HA 0.22 0.27 0.93 -0.75 4.36 5.02 1xf7A17 GLN 4 HB2 0.06 0.04 -0.22 -0.04 2.15 1.99 1xf7A17 GLN 4 HB3 0.07 -0.02 -0.07 -0.04 2.02 1.97 1xf7A17 GLN 4 HG2 0.09 0.15 -0.03 -0.04 2.40 2.57 1xf7A17 GLN 4 HG3 0.06 0.06 -0.11 -0.04 2.39 2.36 1xf7A17 GLN 4 HE21 0.01 0.05 -0.14 -0.04 6.97 6.85 1xf7A17 GLN 4 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 1xf7A17 CYS 5 H 0.20 0.57 0.33 -0.55 8.50 9.05 1xf7A17 CYS 5 HA 0.18 0.16 0.76 -0.75 4.58 4.93 1xf7A17 CYS 5 HB2 0.38 0.15 0.09 -0.04 2.97 3.56 1xf7A17 CYS 5 HB3 0.25 -0.34 0.31 -0.04 2.97 3.16 1xf7A17 LYS 6 H 0.11 0.21 0.12 -0.55 8.42 8.30 1xf7A17 LYS 6 HA 0.05 0.23 0.70 -0.75 4.32 4.54 1xf7A17 LYS 6 HB2 0.05 -0.01 0.13 -0.04 1.87 2.00 1xf7A17 LYS 6 HB3 0.03 0.05 0.17 -0.04 1.79 2.01 1xf7A17 LYS 6 HG2 0.07 0.00 -0.13 -0.04 1.46 1.36 1xf7A17 LYS 6 HG3 0.04 0.02 -0.01 -0.04 1.46 1.48 1xf7A17 LYS 6 HD2 0.04 0.07 -0.23 -0.04 1.69 1.53 1xf7A17 LYS 6 HD3 0.04 0.02 -0.13 -0.04 1.68 1.56 1xf7A17 LYS 6 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 1xf7A17 LYS 6 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1xf7A17 THR 7 H 0.06 -0.17 -0.56 -0.55 8.28 7.07 1xf7A17 THR 7 HA -0.07 0.26 0.76 -0.75 4.39 4.58 1xf7A17 THR 7 HB -0.20 -0.10 0.01 -0.04 4.32 3.99 1xf7A17 THR 7 HG23 -0.32 0.02 -0.01 -0.04 1.22 0.88 1xf7A17 CYS 8 H 0.06 -0.25 0.07 -0.55 8.50 7.82 1xf7A17 CYS 8 HA -0.02 0.29 0.86 -0.75 4.58 4.94 1xf7A17 CYS 8 HB2 0.12 0.09 -0.03 -0.04 2.97 3.12 1xf7A17 CYS 8 HB3 0.08 0.04 -0.07 -0.04 2.97 2.98 1xf7A17 GLN 9 H 0.11 -0.30 0.16 -0.55 8.47 7.90 1xf7A17 GLN 9 HA 0.06 0.21 0.43 -0.75 4.36 4.31 1xf7A17 GLN 9 HB2 0.02 0.26 0.48 -0.04 2.15 2.87 1xf7A17 GLN 9 HB3 0.02 -0.03 0.22 -0.04 2.02 2.19 1xf7A17 GLN 9 HG2 0.01 0.00 -0.05 -0.04 2.40 2.33 1xf7A17 GLN 9 HG3 0.03 0.04 -0.00 -0.04 2.39 2.41 1xf7A17 GLN 9 HE21 0.04 0.38 -0.02 -0.04 6.97 7.33 1xf7A17 GLN 9 HE22 0.01 -0.02 -0.69 -0.04 7.69 6.94 1xf7A17 ARG 10 H 0.10 -0.13 0.28 -0.55 8.46 8.17 1xf7A17 ARG 10 HA -0.09 0.23 0.80 -0.75 4.34 4.53 1xf7A17 ARG 10 HB2 -0.01 0.03 0.01 -0.04 1.90 1.89 1xf7A17 ARG 10 HB3 -0.12 -0.09 0.05 -0.04 1.80 1.60 1xf7A17 ARG 10 HG2 -0.73 0.23 0.06 -0.04 1.67 1.19 1xf7A17 ARG 10 HG3 -0.22 0.01 0.13 -0.04 1.67 1.54 1xf7A17 ARG 10 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.14 1xf7A17 ARG 10 HD3 -0.26 -0.04 -0.02 -0.04 3.22 2.86 1xf7A17 LYS 11 H -0.32 0.14 0.19 -0.55 8.42 7.88 1xf7A17 LYS 11 HA -0.04 0.25 1.13 -0.75 4.32 4.91 1xf7A17 LYS 11 HB2 -0.05 0.09 0.18 -0.04 1.87 2.04 1xf7A17 LYS 11 HB3 -0.05 0.01 0.03 -0.04 1.79 1.74 1xf7A17 LYS 11 HG2 -0.08 0.03 0.02 -0.04 1.46 1.39 1xf7A17 LYS 11 HG3 -0.14 -0.06 0.10 -0.04 1.46 1.32 1xf7A17 LYS 11 HD2 -0.34 -0.07 0.00 -0.04 1.69 1.24 1xf7A17 LYS 11 HD3 -0.15 0.04 -0.22 -0.04 1.68 1.31 1xf7A17 LYS 11 HE2 -0.08 0.03 -0.01 -0.04 2.99 2.89 1xf7A17 LYS 11 HE3 -0.12 -0.01 0.03 -0.04 2.99 2.84 1xf7A17 PHE 12 H 0.14 0.69 0.35 -0.55 8.34 8.97 1xf7A17 PHE 12 HA 0.05 0.13 0.64 -0.75 4.62 4.68 1xf7A17 PHE 12 HB2 0.11 0.06 -0.18 -0.04 3.15 3.09 1xf7A17 PHE 12 HB3 0.07 -0.22 -0.03 -0.04 3.06 2.84 1xf7A17 PHE 12 HD2 0.01 -0.06 -0.27 -0.04 7.28 6.91 1xf7A17 PHE 12 HE2 -0.18 -0.07 -0.10 -0.04 7.38 6.99 1xf7A17 PHE 12 HZ -1.36 -0.06 -0.06 -0.04 7.32 5.80 1xf7A17 SER 13 H 0.32 -0.00 0.20 -0.55 8.46 8.43 1xf7A17 SER 13 HA 0.19 0.26 0.90 -0.75 4.49 5.10 1xf7A17 SER 13 HB2 0.10 0.08 0.07 -0.04 3.95 4.16 1xf7A17 SER 13 HB3 0.13 0.02 0.05 -0.04 3.93 4.09 1xf7A17 ARG 14 H 0.04 -0.16 0.15 -0.55 8.46 7.94 1xf7A17 ARG 14 HA -0.49 0.39 0.80 -0.75 4.34 4.28 1xf7A17 ARG 14 HB2 -0.71 -0.11 0.10 -0.04 1.90 1.13 1xf7A17 ARG 14 HB3 -0.43 -0.17 0.22 -0.04 1.80 1.38 1xf7A17 ARG 14 HG2 -0.20 0.10 0.01 -0.04 1.67 1.54 1xf7A17 ARG 14 HG3 -0.15 0.06 -0.45 -0.04 1.67 1.09 1xf7A17 ARG 14 HD2 -0.80 -0.03 -0.00 -0.04 3.22 2.34 1xf7A17 ARG 14 HD3 -0.53 -0.03 0.02 -0.04 3.22 2.64 1xf7A17 SER 15 H -0.65 0.18 0.19 -0.55 8.46 7.64 1xf7A17 SER 15 HA -0.67 0.22 0.67 -0.75 4.49 3.96 1xf7A17 SER 15 HB2 -0.10 0.05 0.04 -0.04 3.95 3.90 1xf7A17 SER 15 HB3 -0.23 0.13 0.05 -0.04 3.93 3.83 1xf7A17 ASP 16 H -0.30 0.09 0.14 -0.55 8.40 7.78 1xf7A17 ASP 16 HA -0.10 0.15 0.52 -0.75 4.63 4.44 1xf7A17 ASP 16 HB2 -0.05 0.09 0.03 -0.04 2.71 2.75 1xf7A17 ASP 16 HB3 -0.10 0.08 0.11 -0.04 2.70 2.75 1xf7A17 HIS 17 H -0.20 -0.01 -0.32 -0.55 8.41 7.34 1xf7A17 HIS 17 HA -0.08 0.15 0.34 -0.75 4.63 4.29 1xf7A17 HIS 17 HB2 -0.05 -0.09 -0.02 -0.04 3.26 3.06 1xf7A17 HIS 17 HB3 0.19 0.09 0.06 -0.04 3.20 3.50 1xf7A17 HIS 17 HD2 -0.03 0.01 -0.11 -0.04 6.97 6.79 1xf7A17 HIS 17 HE1 0.01 0.08 0.01 -0.04 7.75 7.81 1xf7A17 LEU 18 H -0.25 0.09 -1.09 -0.55 8.37 6.58 1xf7A17 LEU 18 HA -1.19 0.15 0.65 -0.75 4.35 3.20 1xf7A17 LEU 18 HB2 -0.26 0.05 -0.10 -0.04 1.64 1.29 1xf7A17 LEU 18 HB3 -0.18 0.14 0.13 -0.04 1.64 1.70 1xf7A17 LEU 18 HG -0.08 -0.04 -0.27 -0.04 1.64 1.21 1xf7A17 LEU 18 HD13 -0.09 -0.05 -0.21 -0.04 0.93 0.54 1xf7A17 LEU 18 HD23 0.13 0.01 -0.02 -0.04 0.89 0.97 1xf7A17 LYS 19 H -0.15 0.56 0.13 -0.55 8.42 8.41 1xf7A17 LYS 19 HA -0.06 0.03 0.39 -0.75 4.32 3.92 1xf7A17 LYS 19 HB2 -0.07 0.00 0.19 -0.04 1.87 1.94 1xf7A17 LYS 19 HB3 -0.05 0.04 -0.01 -0.04 1.79 1.73 1xf7A17 LYS 19 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 1xf7A17 LYS 19 HG3 -0.02 0.01 0.05 -0.04 1.46 1.46 1xf7A17 LYS 19 HD2 -0.06 -0.14 0.05 -0.04 1.69 1.51 1xf7A17 LYS 19 HD3 -0.05 0.02 0.03 -0.04 1.68 1.64 1xf7A17 LYS 19 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1xf7A17 LYS 19 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 1xf7A17 THR 20 H -0.09 0.33 -0.39 -0.55 8.28 7.59 1xf7A17 THR 20 HA -0.05 0.10 0.46 -0.75 4.39 4.16 1xf7A17 THR 20 HB -0.03 -0.00 -0.02 -0.04 4.32 4.22 1xf7A17 THR 20 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.10 1xf7A17 HIS 21 H -0.11 0.07 -0.46 -0.55 8.41 7.37 1xf7A17 HIS 21 HA -0.06 0.06 0.32 -0.75 4.63 4.19 1xf7A17 HIS 21 HB2 -0.16 0.10 0.14 -0.04 3.26 3.29 1xf7A17 HIS 21 HB3 -0.58 0.07 0.25 -0.04 3.20 2.90 1xf7A17 HIS 21 HD2 0.05 -0.05 -0.06 -0.04 6.97 6.87 1xf7A17 HIS 21 HE1 0.12 0.03 -0.07 -0.04 7.75 7.79 1xf7A17 THR 22 H -0.08 0.64 -0.06 -0.55 8.28 8.24 1xf7A17 THR 22 HA -0.17 -0.06 0.32 -0.75 4.39 3.73 1xf7A17 THR 22 HB 0.02 -0.01 -0.00 -0.04 4.32 4.28 1xf7A17 THR 22 HG23 0.10 0.01 0.00 -0.04 1.22 1.29 1xf7A17 ARG 23 H -0.15 0.35 -1.02 -0.55 8.46 7.08 1xf7A17 ARG 23 HA -0.07 0.04 0.28 -0.75 4.34 3.84 1xf7A17 ARG 23 HB2 -0.09 0.22 0.05 -0.04 1.90 2.04 1xf7A17 ARG 23 HB3 -0.06 -0.05 0.14 -0.04 1.80 1.78 1xf7A17 ARG 23 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.54 1xf7A17 ARG 23 HG3 -0.06 0.19 0.04 -0.04 1.67 1.80 1xf7A17 ARG 23 HD2 -0.04 0.03 0.09 -0.04 3.22 3.25 1xf7A17 ARG 23 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.14 1xf7A17 THR 24 H -0.39 0.24 -0.79 -0.55 8.28 6.80 1xf7A17 THR 24 HA -0.14 0.11 0.77 -0.75 4.39 4.37 1xf7A17 THR 24 HB -0.24 0.08 0.03 -0.04 4.32 4.15 1xf7A17 THR 24 HG23 -0.77 -0.01 -0.15 -0.04 1.22 0.25 1xf7A17 HIS 25 H -0.19 0.37 -0.04 -0.55 8.41 8.01 1xf7A17 HIS 25 HA -0.03 0.20 0.85 -0.75 4.63 4.90 1xf7A17 HIS 25 HB2 -0.04 0.05 0.18 -0.04 3.26 3.42 1xf7A17 HIS 25 HB3 -0.01 0.04 0.01 -0.04 3.20 3.21 1xf7A17 HIS 25 HD2 0.00 0.10 -0.07 -0.04 6.97 6.96 1xf7A17 HIS 25 HE1 0.40 -0.13 -0.06 -0.04 7.75 7.91 1xf7A17 THR 26 H 0.04 0.31 0.09 -0.55 8.28 8.17 1xf7A17 THR 26 HA 0.02 0.20 0.73 -0.75 4.39 4.58 1xf7A17 THR 26 HB 0.02 0.01 0.11 -0.04 4.32 4.43 1xf7A17 THR 26 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 1xf7A17 GLY 27 H -0.02 -0.10 -0.47 -0.55 8.43 7.29 1xf7A17 GLY 27 HA2 -0.02 0.15 0.70 -0.51 4.01 4.33 1xf7A17 GLY 27 HA3 -0.04 0.12 0.33 -0.51 4.01 3.91 1xf7A17 GLU 28 H -0.04 -0.15 -0.10 -0.55 8.60 7.77 1xf7A17 GLU 28 HA -0.02 0.20 0.80 -0.75 4.29 4.51 1xf7A17 GLU 28 HB2 -0.05 -0.05 0.18 -0.04 2.09 2.13 1xf7A17 GLU 28 HB3 -0.02 0.05 -0.03 -0.04 1.99 1.95 1xf7A17 GLU 28 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 1xf7A17 GLU 28 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 1xf7A17 LYS 29 H -0.01 -0.01 -0.12 -0.55 8.42 7.73 1xf7A17 LYS 29 HA 0.01 0.06 0.13 -0.75 4.32 3.76 1xf7A17 LYS 29 HB2 0.01 -0.00 0.04 -0.04 1.87 1.88 1xf7A17 LYS 29 HB3 0.02 0.18 0.08 -0.04 1.79 2.03 1xf7A17 LYS 29 HG2 0.01 0.08 0.01 -0.04 1.46 1.52 1xf7A17 LYS 29 HG3 0.00 -0.37 -0.39 -0.04 1.46 0.67 1xf7A17 LYS 29 HD2 -0.00 0.16 -0.63 -0.04 1.69 1.17 1xf7A17 LYS 29 HD3 0.00 0.01 -0.14 -0.04 1.68 1.51 1xf7A17 LYS 29 HE2 0.00 -0.01 -0.19 -0.04 2.99 2.75 1xf7A17 LYS 29 HE3 -0.00 -0.03 -0.57 -0.04 2.99 2.35