============================================================================= 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 -3.330 7.368 -5.247 -99.200 -91.000 PHE 12 1.000 -1.796 1.585 1.386 -99.200 -91.000 HIS 17 0.900 1.687 7.625 1.682 -99.200 -91.000 HIS 21 0.900 -0.077 -2.828 1.496 -99.200 -91.000 HIS 25 0.900 -0.222 -7.806 -0.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A4 LYS 1 HA -0.10 -0.05 0.21 -0.75 4.32 3.64 1xf7A4 LYS 1 HB2 -0.04 -0.04 0.08 -0.04 1.87 1.82 1xf7A4 LYS 1 HB3 0.00 -0.04 0.15 -0.04 1.79 1.86 1xf7A4 LYS 1 HG2 -0.11 -0.07 0.02 -0.04 1.46 1.26 1xf7A4 LYS 1 HG3 -0.49 0.07 -0.09 -0.04 1.46 0.91 1xf7A4 LYS 1 HD2 -0.21 0.07 -0.01 -0.04 1.69 1.51 1xf7A4 LYS 1 HD3 -0.11 -0.05 0.02 -0.04 1.68 1.50 1xf7A4 LYS 1 HE2 -0.15 -0.03 -0.00 -0.04 2.99 2.77 1xf7A4 LYS 1 HE3 -0.16 -0.05 -0.00 -0.04 2.99 2.73 1xf7A4 PRO 2 HA 0.08 0.20 0.60 -0.51 4.44 4.82 1xf7A4 PRO 2 HB2 -0.01 -0.10 0.00 -0.04 2.28 2.14 1xf7A4 PRO 2 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1xf7A4 PRO 2 HG2 -0.09 -0.02 -0.02 -0.04 2.03 1.86 1xf7A4 PRO 2 HG3 -0.04 0.01 0.03 -0.04 2.03 1.99 1xf7A4 PRO 2 HD2 -0.08 0.06 0.18 -0.04 3.68 3.80 1xf7A4 PRO 2 HD3 -0.03 0.14 0.13 -0.04 3.65 3.84 1xf7A4 PHE 3 H 0.22 0.40 0.14 -0.55 8.34 8.54 1xf7A4 PHE 3 HA 0.07 0.14 0.70 -0.75 4.62 4.78 1xf7A4 PHE 3 HB2 0.17 -0.10 -0.16 -0.04 3.15 3.02 1xf7A4 PHE 3 HB3 0.12 -0.04 -0.06 -0.04 3.06 3.04 1xf7A4 PHE 3 HD2 0.04 0.04 -0.38 -0.04 7.28 6.94 1xf7A4 PHE 3 HE2 0.01 0.07 -0.01 -0.04 7.38 7.41 1xf7A4 PHE 3 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1xf7A4 GLN 4 H 0.11 0.20 0.07 -0.55 8.47 8.30 1xf7A4 GLN 4 HA 0.19 0.29 1.09 -0.75 4.36 5.17 1xf7A4 GLN 4 HB2 0.03 -0.00 -0.11 -0.04 2.15 2.02 1xf7A4 GLN 4 HB3 0.05 0.01 -0.03 -0.04 2.02 2.00 1xf7A4 GLN 4 HG2 0.07 -0.03 -0.47 -0.04 2.40 1.92 1xf7A4 GLN 4 HG3 0.04 0.06 -0.06 -0.04 2.39 2.39 1xf7A4 GLN 4 HE21 0.00 0.03 -0.10 -0.04 6.97 6.87 1xf7A4 GLN 4 HE22 0.01 -0.02 -0.13 -0.04 7.69 7.51 1xf7A4 CYS 5 H 0.17 0.69 0.36 -0.55 8.50 9.17 1xf7A4 CYS 5 HA 0.20 0.15 0.73 -0.75 4.58 4.91 1xf7A4 CYS 5 HB2 0.42 0.14 0.11 -0.04 2.97 3.61 1xf7A4 CYS 5 HB3 0.25 -0.20 0.38 -0.04 2.97 3.36 1xf7A4 LYS 6 H 0.10 0.28 0.11 -0.55 8.42 8.36 1xf7A4 LYS 6 HA 0.04 0.15 0.48 -0.75 4.32 4.24 1xf7A4 LYS 6 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 1xf7A4 LYS 6 HB3 0.04 0.02 0.02 -0.04 1.79 1.84 1xf7A4 LYS 6 HG2 0.05 0.04 0.04 -0.04 1.46 1.54 1xf7A4 LYS 6 HG3 0.06 -0.08 0.04 -0.04 1.46 1.43 1xf7A4 LYS 6 HD2 0.03 0.00 -0.04 -0.04 1.69 1.65 1xf7A4 LYS 6 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 1xf7A4 LYS 6 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1xf7A4 LYS 6 HE3 0.02 0.00 0.04 -0.04 2.99 3.01 1xf7A4 THR 7 H 0.07 -0.14 -0.99 -0.55 8.28 6.67 1xf7A4 THR 7 HA -0.06 0.26 0.82 -0.75 4.39 4.66 1xf7A4 THR 7 HB -0.10 -0.07 0.00 -0.04 4.32 4.11 1xf7A4 THR 7 HG23 -0.25 0.03 -0.03 -0.04 1.22 0.93 1xf7A4 CYS 8 H 0.05 -0.18 0.07 -0.55 8.50 7.90 1xf7A4 CYS 8 HA -0.03 0.27 0.86 -0.75 4.58 4.92 1xf7A4 CYS 8 HB2 0.11 0.07 -0.01 -0.04 2.97 3.09 1xf7A4 CYS 8 HB3 0.03 0.03 -0.08 -0.04 2.97 2.91 1xf7A4 GLN 9 H 0.08 -0.14 0.25 -0.55 8.47 8.11 1xf7A4 GLN 9 HA 0.03 0.11 0.38 -0.75 4.36 4.13 1xf7A4 GLN 9 HB2 0.01 0.17 0.49 -0.04 2.15 2.77 1xf7A4 GLN 9 HB3 0.00 -0.05 0.18 -0.04 2.02 2.10 1xf7A4 GLN 9 HG2 0.01 0.08 -0.57 -0.04 2.40 1.88 1xf7A4 GLN 9 HG3 0.00 -0.02 -0.06 -0.04 2.39 2.28 1xf7A4 GLN 9 HE21 0.02 -0.04 -0.08 -0.04 6.97 6.82 1xf7A4 GLN 9 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.61 1xf7A4 ARG 10 H 0.06 0.03 0.33 -0.55 8.46 8.33 1xf7A4 ARG 10 HA -0.13 0.21 0.84 -0.75 4.34 4.51 1xf7A4 ARG 10 HB2 -0.03 0.06 -0.06 -0.04 1.90 1.83 1xf7A4 ARG 10 HB3 -0.09 -0.10 0.10 -0.04 1.80 1.66 1xf7A4 ARG 10 HG2 -0.93 0.09 -0.11 -0.04 1.67 0.68 1xf7A4 ARG 10 HG3 -0.33 0.01 0.11 -0.04 1.67 1.42 1xf7A4 ARG 10 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 1xf7A4 ARG 10 HD3 -0.28 -0.04 -0.04 -0.04 3.22 2.82 1xf7A4 LYS 11 H -0.35 0.18 0.18 -0.55 8.42 7.88 1xf7A4 LYS 11 HA -0.09 0.21 1.00 -0.75 4.32 4.68 1xf7A4 LYS 11 HB2 -0.07 0.03 0.05 -0.04 1.87 1.85 1xf7A4 LYS 11 HB3 -0.08 -0.00 -0.08 -0.04 1.79 1.58 1xf7A4 LYS 11 HG2 -0.17 -0.03 0.08 -0.04 1.46 1.30 1xf7A4 LYS 11 HG3 -0.21 0.01 -0.11 -0.04 1.46 1.12 1xf7A4 LYS 11 HD2 -0.05 0.04 -0.05 -0.04 1.69 1.58 1xf7A4 LYS 11 HD3 -0.06 0.01 -0.04 -0.04 1.68 1.55 1xf7A4 LYS 11 HE2 -0.07 0.00 -0.00 -0.04 2.99 2.87 1xf7A4 LYS 11 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.83 1xf7A4 PHE 12 H 0.13 0.35 0.33 -0.55 8.34 8.59 1xf7A4 PHE 12 HA 0.08 0.15 0.74 -0.75 4.62 4.83 1xf7A4 PHE 12 HB2 0.17 0.16 0.10 -0.04 3.15 3.54 1xf7A4 PHE 12 HB3 0.17 -0.24 0.16 -0.04 3.06 3.11 1xf7A4 PHE 12 HD2 0.03 0.06 -0.08 -0.04 7.28 7.24 1xf7A4 PHE 12 HE2 -0.18 -0.03 -0.11 -0.04 7.38 7.02 1xf7A4 PHE 12 HZ -0.94 -0.01 -0.09 -0.04 7.32 6.24 1xf7A4 SER 13 H 0.43 0.02 0.23 -0.55 8.46 8.59 1xf7A4 SER 13 HA 0.20 0.24 0.80 -0.75 4.49 4.98 1xf7A4 SER 13 HB2 0.12 0.07 0.05 -0.04 3.95 4.15 1xf7A4 SER 13 HB3 0.16 0.03 0.05 -0.04 3.93 4.12 1xf7A4 ARG 14 H 0.10 -0.11 0.19 -0.55 8.46 8.09 1xf7A4 ARG 14 HA -0.39 0.37 0.85 -0.75 4.34 4.41 1xf7A4 ARG 14 HB2 -1.00 -0.11 0.09 -0.04 1.90 0.84 1xf7A4 ARG 14 HB3 -0.46 -0.10 0.18 -0.04 1.80 1.38 1xf7A4 ARG 14 HG2 -0.21 0.14 -0.02 -0.04 1.67 1.54 1xf7A4 ARG 14 HG3 -0.25 -0.05 -0.32 -0.04 1.67 1.02 1xf7A4 ARG 14 HD2 -0.98 -0.02 0.00 -0.04 3.22 2.18 1xf7A4 ARG 14 HD3 -0.36 -0.01 0.02 -0.04 3.22 2.82 1xf7A4 SER 15 H -0.81 0.22 0.18 -0.55 8.46 7.51 1xf7A4 SER 15 HA -0.68 0.17 0.57 -0.75 4.49 3.80 1xf7A4 SER 15 HB2 -0.21 0.06 0.05 -0.04 3.95 3.81 1xf7A4 SER 15 HB3 -0.83 0.11 0.08 -0.04 3.93 3.25 1xf7A4 ASP 16 H -0.32 0.07 0.06 -0.55 8.40 7.66 1xf7A4 ASP 16 HA -0.11 0.14 0.41 -0.75 4.63 4.32 1xf7A4 ASP 16 HB2 -0.05 0.08 -0.01 -0.04 2.71 2.69 1xf7A4 ASP 16 HB3 -0.10 0.07 0.10 -0.04 2.70 2.73 1xf7A4 HIS 17 H -0.19 -0.06 -0.42 -0.55 8.41 7.19 1xf7A4 HIS 17 HA -0.13 0.11 0.33 -0.75 4.63 4.19 1xf7A4 HIS 17 HB2 -0.04 0.05 0.10 -0.04 3.26 3.34 1xf7A4 HIS 17 HB3 0.01 0.09 0.00 -0.04 3.20 3.26 1xf7A4 HIS 17 HD2 -0.05 0.01 -0.08 -0.04 6.97 6.81 1xf7A4 HIS 17 HE1 0.04 0.08 0.02 -0.04 7.75 7.84 1xf7A4 LEU 18 H -0.15 0.29 -0.26 -0.55 8.37 7.71 1xf7A4 LEU 18 HA -0.95 0.01 0.23 -0.75 4.35 2.89 1xf7A4 LEU 18 HB2 0.10 0.06 0.03 -0.04 1.64 1.79 1xf7A4 LEU 18 HB3 -0.06 0.14 0.12 -0.04 1.64 1.80 1xf7A4 LEU 18 HG 0.04 -0.03 -0.28 -0.04 1.64 1.32 1xf7A4 LEU 18 HD13 0.24 -0.02 -0.39 -0.04 0.93 0.71 1xf7A4 LEU 18 HD23 0.19 -0.00 -0.06 -0.04 0.89 0.97 1xf7A4 LYS 19 H -0.12 0.52 -0.25 -0.55 8.42 8.02 1xf7A4 LYS 19 HA -0.05 -0.03 0.35 -0.75 4.32 3.84 1xf7A4 LYS 19 HB2 -0.06 -0.01 0.10 -0.04 1.87 1.87 1xf7A4 LYS 19 HB3 -0.07 0.12 0.20 -0.04 1.79 1.99 1xf7A4 LYS 19 HG2 -0.05 0.04 -0.31 -0.04 1.46 1.09 1xf7A4 LYS 19 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.34 1xf7A4 LYS 19 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.59 1xf7A4 LYS 19 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.56 1xf7A4 LYS 19 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.89 1xf7A4 LYS 19 HE3 -0.05 -0.00 0.08 -0.04 2.99 2.98 1xf7A4 THR 20 H -0.09 0.56 -0.04 -0.55 8.28 8.16 1xf7A4 THR 20 HA -0.07 -0.02 0.35 -0.75 4.39 3.90 1xf7A4 THR 20 HB -0.10 0.09 0.14 -0.04 4.32 4.41 1xf7A4 THR 20 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 1xf7A4 HIS 21 H -0.18 0.47 -0.38 -0.55 8.41 7.78 1xf7A4 HIS 21 HA -0.12 0.02 0.44 -0.75 4.63 4.22 1xf7A4 HIS 21 HB2 -0.32 -0.05 0.03 -0.04 3.26 2.88 1xf7A4 HIS 21 HB3 -0.65 0.17 0.16 -0.04 3.20 2.84 1xf7A4 HIS 21 HD2 0.13 -0.03 -0.08 -0.04 6.97 6.94 1xf7A4 HIS 21 HE1 0.14 0.02 -0.06 -0.04 7.75 7.81 1xf7A4 THR 22 H -0.06 0.67 0.13 -0.55 8.28 8.47 1xf7A4 THR 22 HA -0.14 -0.08 0.35 -0.75 4.39 3.77 1xf7A4 THR 22 HB 0.03 -0.07 0.04 -0.04 4.32 4.29 1xf7A4 THR 22 HG23 0.13 0.02 0.01 -0.04 1.22 1.34 1xf7A4 ARG 23 H -0.15 0.41 -0.75 -0.55 8.46 7.41 1xf7A4 ARG 23 HA -0.08 0.01 0.21 -0.75 4.34 3.74 1xf7A4 ARG 23 HB2 -0.11 0.18 0.05 -0.04 1.90 1.98 1xf7A4 ARG 23 HB3 -0.07 -0.06 0.05 -0.04 1.80 1.69 1xf7A4 ARG 23 HG2 -0.06 -0.07 -0.02 -0.04 1.67 1.48 1xf7A4 ARG 23 HG3 -0.08 0.23 -0.03 -0.04 1.67 1.75 1xf7A4 ARG 23 HD2 -0.06 0.14 0.10 -0.04 3.22 3.36 1xf7A4 ARG 23 HD3 -0.05 -0.06 0.01 -0.04 3.22 3.08 1xf7A4 THR 24 H -0.38 0.51 -0.44 -0.55 8.28 7.42 1xf7A4 THR 24 HA -0.14 0.13 0.57 -0.75 4.39 4.20 1xf7A4 THR 24 HB -0.23 0.02 0.08 -0.04 4.32 4.14 1xf7A4 THR 24 HG23 -0.77 0.02 -0.11 -0.04 1.22 0.32 1xf7A4 HIS 25 H -0.20 0.47 -0.18 -0.55 8.41 7.96 1xf7A4 HIS 25 HA -0.02 0.17 0.80 -0.75 4.63 4.82 1xf7A4 HIS 25 HB2 -0.03 0.04 0.10 -0.04 3.26 3.34 1xf7A4 HIS 25 HB3 -0.00 -0.01 0.02 -0.04 3.20 3.16 1xf7A4 HIS 25 HD2 0.03 -0.06 -0.00 -0.04 6.97 6.89 1xf7A4 HIS 25 HE1 0.07 0.03 -0.11 -0.04 7.75 7.69 1xf7A4 THR 26 H 0.01 0.46 0.10 -0.55 8.28 8.29 1xf7A4 THR 26 HA 0.02 0.15 0.75 -0.75 4.39 4.56 1xf7A4 THR 26 HB 0.01 0.02 0.04 -0.04 4.32 4.35 1xf7A4 THR 26 HG23 0.01 -0.00 0.08 -0.04 1.22 1.27 1xf7A4 GLY 27 H -0.01 0.15 -0.68 -0.55 8.43 7.35 1xf7A4 GLY 27 HA2 -0.02 0.13 0.79 -0.51 4.01 4.40 1xf7A4 GLY 27 HA3 -0.03 0.25 0.42 -0.51 4.01 4.14 1xf7A4 GLU 28 H -0.00 0.13 -0.26 -0.55 8.60 7.92 1xf7A4 GLU 28 HA -0.00 0.19 0.75 -0.75 4.29 4.47 1xf7A4 GLU 28 HB2 0.01 0.03 -0.02 -0.04 2.09 2.06 1xf7A4 GLU 28 HB3 0.00 -0.10 0.03 -0.04 1.99 1.89 1xf7A4 GLU 28 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 1xf7A4 GLU 28 HG3 0.00 -0.01 0.00 -0.04 2.34 2.30 1xf7A4 LYS 29 H -0.00 0.13 0.03 -0.55 8.42 8.03 1xf7A4 LYS 29 HA -0.00 0.25 0.64 -0.75 4.32 4.45 1xf7A4 LYS 29 HB2 -0.00 0.02 0.04 -0.04 1.87 1.89 1xf7A4 LYS 29 HB3 -0.00 0.05 -0.11 -0.04 1.79 1.69 1xf7A4 LYS 29 HG2 -0.00 -0.03 0.07 -0.04 1.46 1.47 1xf7A4 LYS 29 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 1xf7A4 LYS 29 HD2 -0.00 0.00 0.00 -0.04 1.69 1.66 1xf7A4 LYS 29 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1xf7A4 LYS 29 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1xf7A4 LYS 29 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97