============================================================================= 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 -3.135 7.039 -4.973 -99.200 -91.000 PHE 12 1.000 -2.015 1.488 1.484 -99.200 -91.000 HIS 17 0.900 2.179 7.790 1.534 -99.200 -91.000 HIS 21 0.900 -0.034 -2.590 1.432 -99.200 -91.000 HIS 25 0.900 -0.013 -7.312 -0.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A24 LYS 1 HA -0.11 -0.05 0.22 -0.75 4.32 3.62 1xf7A24 LYS 1 HB2 -0.00 -0.06 0.16 -0.04 1.87 1.92 1xf7A24 LYS 1 HB3 -0.23 0.00 0.08 -0.04 1.79 1.60 1xf7A24 LYS 1 HG2 -0.06 0.01 0.06 -0.04 1.46 1.42 1xf7A24 LYS 1 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 1xf7A24 LYS 1 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.64 1xf7A24 LYS 1 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1xf7A24 LYS 1 HE2 0.03 -0.00 0.04 -0.04 2.99 3.02 1xf7A24 LYS 1 HE3 0.07 -0.01 0.05 -0.04 2.99 3.06 1xf7A24 PRO 2 HA 0.11 0.15 0.61 -0.51 4.44 4.80 1xf7A24 PRO 2 HB2 -0.05 -0.06 -0.01 -0.04 2.28 2.12 1xf7A24 PRO 2 HB3 0.02 0.06 0.19 -0.04 2.02 2.25 1xf7A24 PRO 2 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 1xf7A24 PRO 2 HG3 0.01 0.03 0.12 -0.04 2.03 2.15 1xf7A24 PRO 2 HD2 -0.07 0.02 0.17 -0.04 3.68 3.76 1xf7A24 PRO 2 HD3 -0.03 0.25 0.16 -0.04 3.65 3.99 1xf7A24 PHE 3 H 0.25 0.34 0.15 -0.55 8.34 8.52 1xf7A24 PHE 3 HA 0.07 0.19 0.73 -0.75 4.62 4.86 1xf7A24 PHE 3 HB2 0.20 -0.14 -0.14 -0.04 3.15 3.03 1xf7A24 PHE 3 HB3 0.13 -0.02 -0.06 -0.04 3.06 3.06 1xf7A24 PHE 3 HD2 0.05 -0.04 -0.41 -0.04 7.28 6.85 1xf7A24 PHE 3 HE2 0.01 0.08 0.01 -0.04 7.38 7.43 1xf7A24 PHE 3 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.24 1xf7A24 GLN 4 H 0.19 0.22 0.14 -0.55 8.47 8.47 1xf7A24 GLN 4 HA 0.14 0.28 1.01 -0.75 4.36 5.03 1xf7A24 GLN 4 HB2 0.04 0.03 -0.14 -0.04 2.15 2.04 1xf7A24 GLN 4 HB3 0.07 -0.01 -0.02 -0.04 2.02 2.01 1xf7A24 GLN 4 HG2 0.03 0.01 -0.13 -0.04 2.40 2.27 1xf7A24 GLN 4 HG3 0.07 0.04 -0.32 -0.04 2.39 2.14 1xf7A24 GLN 4 HE21 -0.02 -0.01 -0.22 -0.04 6.97 6.68 1xf7A24 GLN 4 HE22 0.00 -0.01 -0.12 -0.04 7.69 7.52 1xf7A24 CYS 5 H 0.17 0.63 0.34 -0.55 8.50 9.10 1xf7A24 CYS 5 HA 0.21 0.16 0.76 -0.75 4.58 4.94 1xf7A24 CYS 5 HB2 0.42 0.14 0.11 -0.04 2.97 3.60 1xf7A24 CYS 5 HB3 0.24 -0.33 0.37 -0.04 2.97 3.22 1xf7A24 LYS 6 H 0.11 0.27 0.11 -0.55 8.42 8.35 1xf7A24 LYS 6 HA 0.04 0.17 0.59 -0.75 4.32 4.38 1xf7A24 LYS 6 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 1xf7A24 LYS 6 HB3 0.03 0.05 0.16 -0.04 1.79 1.99 1xf7A24 LYS 6 HG2 0.08 0.05 -0.14 -0.04 1.46 1.40 1xf7A24 LYS 6 HG3 0.05 0.02 0.00 -0.04 1.46 1.49 1xf7A24 LYS 6 HD2 0.04 0.02 -0.17 -0.04 1.69 1.54 1xf7A24 LYS 6 HD3 0.04 -0.00 -0.12 -0.04 1.68 1.56 1xf7A24 LYS 6 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 1xf7A24 LYS 6 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1xf7A24 THR 7 H 0.06 -0.14 -0.86 -0.55 8.28 6.79 1xf7A24 THR 7 HA -0.07 0.25 0.79 -0.75 4.39 4.61 1xf7A24 THR 7 HB -0.19 -0.08 0.01 -0.04 4.32 4.02 1xf7A24 THR 7 HG23 -0.31 0.04 -0.01 -0.04 1.22 0.90 1xf7A24 CYS 8 H 0.05 -0.24 0.08 -0.55 8.50 7.84 1xf7A24 CYS 8 HA -0.03 0.28 0.87 -0.75 4.58 4.94 1xf7A24 CYS 8 HB2 0.12 0.07 -0.01 -0.04 2.97 3.10 1xf7A24 CYS 8 HB3 0.06 0.05 -0.08 -0.04 2.97 2.97 1xf7A24 GLN 9 H 0.09 -0.27 0.21 -0.55 8.47 7.96 1xf7A24 GLN 9 HA 0.05 0.20 0.45 -0.75 4.36 4.31 1xf7A24 GLN 9 HB2 0.01 0.25 0.49 -0.04 2.15 2.86 1xf7A24 GLN 9 HB3 0.01 -0.05 0.19 -0.04 2.02 2.14 1xf7A24 GLN 9 HG2 0.01 -0.00 -0.06 -0.04 2.40 2.30 1xf7A24 GLN 9 HG3 0.02 -0.01 -0.03 -0.04 2.39 2.33 1xf7A24 GLN 9 HE21 0.03 0.14 -0.07 -0.04 6.97 7.03 1xf7A24 GLN 9 HE22 -0.00 0.07 -0.84 -0.04 7.69 6.88 1xf7A24 ARG 10 H 0.08 -0.02 0.33 -0.55 8.46 8.30 1xf7A24 ARG 10 HA -0.12 0.23 0.83 -0.75 4.34 4.53 1xf7A24 ARG 10 HB2 -0.01 0.04 -0.07 -0.04 1.90 1.82 1xf7A24 ARG 10 HB3 -0.10 -0.09 0.04 -0.04 1.80 1.61 1xf7A24 ARG 10 HG2 -0.84 0.13 -0.03 -0.04 1.67 0.90 1xf7A24 ARG 10 HG3 -0.24 0.03 0.12 -0.04 1.67 1.53 1xf7A24 ARG 10 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1xf7A24 ARG 10 HD3 -0.13 -0.04 -0.05 -0.04 3.22 2.95 1xf7A24 LYS 11 H -0.36 0.18 0.20 -0.55 8.42 7.89 1xf7A24 LYS 11 HA -0.09 0.29 1.16 -0.75 4.32 4.92 1xf7A24 LYS 11 HB2 -0.09 -0.02 -0.02 -0.04 1.87 1.70 1xf7A24 LYS 11 HB3 -0.16 -0.02 0.10 -0.04 1.79 1.67 1xf7A24 LYS 11 HG2 -0.03 0.10 0.09 -0.04 1.46 1.58 1xf7A24 LYS 11 HG3 0.00 0.14 0.12 -0.04 1.46 1.68 1xf7A24 LYS 11 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 1xf7A24 LYS 11 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 1xf7A24 LYS 11 HE2 -0.06 -0.03 -0.00 -0.04 2.99 2.85 1xf7A24 LYS 11 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.91 1xf7A24 PHE 12 H 0.14 0.62 0.37 -0.55 8.34 8.92 1xf7A24 PHE 12 HA 0.06 0.18 0.75 -0.75 4.62 4.85 1xf7A24 PHE 12 HB2 0.15 0.05 -0.02 -0.04 3.15 3.30 1xf7A24 PHE 12 HB3 0.12 -0.23 0.15 -0.04 3.06 3.06 1xf7A24 PHE 12 HD2 0.02 -0.00 -0.19 -0.04 7.28 7.06 1xf7A24 PHE 12 HE2 -0.18 -0.02 -0.14 -0.04 7.38 7.00 1xf7A24 PHE 12 HZ -1.25 0.01 -0.12 -0.04 7.32 5.92 1xf7A24 SER 13 H 0.41 0.00 0.20 -0.55 8.46 8.52 1xf7A24 SER 13 HA 0.21 0.24 0.81 -0.75 4.49 5.01 1xf7A24 SER 13 HB2 0.16 0.07 0.01 -0.04 3.95 4.14 1xf7A24 SER 13 HB3 0.16 0.05 0.02 -0.04 3.93 4.11 1xf7A24 ARG 14 H 0.19 -0.09 0.19 -0.55 8.46 8.21 1xf7A24 ARG 14 HA -0.07 0.40 0.85 -0.75 4.34 4.77 1xf7A24 ARG 14 HB2 -1.07 -0.09 0.08 -0.04 1.90 0.78 1xf7A24 ARG 14 HB3 -0.45 -0.15 0.17 -0.04 1.80 1.33 1xf7A24 ARG 14 HG2 -0.15 0.15 -0.01 -0.04 1.67 1.62 1xf7A24 ARG 14 HG3 -0.23 -0.01 -0.15 -0.04 1.67 1.23 1xf7A24 ARG 14 HD2 -0.99 -0.01 -0.01 -0.04 3.22 2.18 1xf7A24 ARG 14 HD3 -0.39 -0.04 0.02 -0.04 3.22 2.77 1xf7A24 SER 15 H -0.64 0.24 0.19 -0.55 8.46 7.71 1xf7A24 SER 15 HA -1.28 0.16 0.56 -0.75 4.49 3.18 1xf7A24 SER 15 HB2 -0.26 0.06 0.04 -0.04 3.95 3.75 1xf7A24 SER 15 HB3 -0.56 0.13 0.10 -0.04 3.93 3.56 1xf7A24 ASP 16 H -0.33 0.09 0.07 -0.55 8.40 7.68 1xf7A24 ASP 16 HA -0.13 0.13 0.41 -0.75 4.63 4.29 1xf7A24 ASP 16 HB2 -0.07 0.08 0.03 -0.04 2.71 2.71 1xf7A24 ASP 16 HB3 -0.11 0.07 0.10 -0.04 2.70 2.71 1xf7A24 HIS 17 H -0.26 -0.08 -0.65 -0.55 8.41 6.88 1xf7A24 HIS 17 HA -0.13 0.15 0.43 -0.75 4.63 4.33 1xf7A24 HIS 17 HB2 -0.09 0.01 0.13 -0.04 3.26 3.27 1xf7A24 HIS 17 HB3 -0.04 0.08 -0.00 -0.04 3.20 3.19 1xf7A24 HIS 17 HD2 -0.05 0.03 -0.16 -0.04 6.97 6.74 1xf7A24 HIS 17 HE1 0.03 0.08 0.00 -0.04 7.75 7.81 1xf7A24 LEU 18 H -0.24 0.40 -0.14 -0.55 8.37 7.84 1xf7A24 LEU 18 HA -0.87 -0.00 0.24 -0.75 4.35 2.97 1xf7A24 LEU 18 HB2 -0.04 0.03 0.06 -0.04 1.64 1.65 1xf7A24 LEU 18 HB3 -0.20 0.12 0.15 -0.04 1.64 1.67 1xf7A24 LEU 18 HG 0.00 -0.02 -0.25 -0.04 1.64 1.34 1xf7A24 LEU 18 HD13 0.18 -0.04 -0.30 -0.04 0.93 0.73 1xf7A24 LEU 18 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 1xf7A24 LYS 19 H -0.17 0.55 -0.34 -0.55 8.42 7.90 1xf7A24 LYS 19 HA -0.07 -0.01 0.35 -0.75 4.32 3.84 1xf7A24 LYS 19 HB2 -0.08 0.01 0.08 -0.04 1.87 1.84 1xf7A24 LYS 19 HB3 -0.10 0.09 0.15 -0.04 1.79 1.89 1xf7A24 LYS 19 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.34 1xf7A24 LYS 19 HG3 -0.06 0.05 -0.27 -0.04 1.46 1.15 1xf7A24 LYS 19 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.56 1xf7A24 LYS 19 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.52 1xf7A24 LYS 19 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1xf7A24 LYS 19 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1xf7A24 THR 20 H -0.09 0.42 -0.05 -0.55 8.28 8.01 1xf7A24 THR 20 HA -0.07 -0.02 0.35 -0.75 4.39 3.89 1xf7A24 THR 20 HB -0.07 0.06 0.13 -0.04 4.32 4.40 1xf7A24 THR 20 HG23 -0.04 -0.02 -0.01 -0.04 1.22 1.11 1xf7A24 HIS 21 H -0.15 0.46 -0.47 -0.55 8.41 7.70 1xf7A24 HIS 21 HA -0.13 0.03 0.42 -0.75 4.63 4.19 1xf7A24 HIS 21 HB2 -0.39 -0.05 -0.01 -0.04 3.26 2.78 1xf7A24 HIS 21 HB3 -0.70 0.12 0.12 -0.04 3.20 2.69 1xf7A24 HIS 21 HD2 0.06 -0.04 -0.05 -0.04 6.97 6.89 1xf7A24 HIS 21 HE1 0.16 0.03 -0.09 -0.04 7.75 7.80 1xf7A24 THR 22 H -0.07 0.69 0.13 -0.55 8.28 8.49 1xf7A24 THR 22 HA -0.13 -0.06 0.33 -0.75 4.39 3.78 1xf7A24 THR 22 HB -0.01 0.09 0.10 -0.04 4.32 4.46 1xf7A24 THR 22 HG23 0.15 -0.03 -0.06 -0.04 1.22 1.24 1xf7A24 ARG 23 H -0.14 0.52 -0.34 -0.55 8.46 7.94 1xf7A24 ARG 23 HA -0.07 -0.04 0.33 -0.75 4.34 3.81 1xf7A24 ARG 23 HB2 -0.08 0.02 0.05 -0.04 1.90 1.84 1xf7A24 ARG 23 HB3 -0.12 0.28 0.04 -0.04 1.80 1.96 1xf7A24 ARG 23 HG2 -0.07 -0.04 -0.08 -0.04 1.67 1.43 1xf7A24 ARG 23 HG3 -0.05 -0.07 0.10 -0.04 1.67 1.60 1xf7A24 ARG 23 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1xf7A24 ARG 23 HD3 -0.05 -0.03 -0.00 -0.04 3.22 3.11 1xf7A24 THR 24 H -0.38 0.65 -0.44 -0.55 8.28 7.57 1xf7A24 THR 24 HA -0.13 0.01 0.51 -0.75 4.39 4.02 1xf7A24 THR 24 HB -0.22 0.02 0.13 -0.04 4.32 4.21 1xf7A24 THR 24 HG23 -0.55 0.03 -0.06 -0.04 1.22 0.59 1xf7A24 HIS 25 H -0.15 0.31 -0.70 -0.55 8.41 7.32 1xf7A24 HIS 25 HA -0.03 0.15 0.73 -0.75 4.63 4.73 1xf7A24 HIS 25 HB2 -0.03 0.05 0.01 -0.04 3.26 3.25 1xf7A24 HIS 25 HB3 -0.01 -0.04 0.10 -0.04 3.20 3.21 1xf7A24 HIS 25 HD2 -0.01 0.10 -0.08 -0.04 6.97 6.94 1xf7A24 HIS 25 HE1 0.35 -0.15 -0.07 -0.04 7.75 7.83 1xf7A24 THR 26 H -0.02 0.21 0.01 -0.55 8.28 7.94 1xf7A24 THR 26 HA 0.02 0.17 0.80 -0.75 4.39 4.62 1xf7A24 THR 26 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 1xf7A24 THR 26 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.06 1xf7A24 GLY 27 H -0.03 0.37 0.27 -0.55 8.43 8.50 1xf7A24 GLY 27 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 1xf7A24 GLY 27 HA3 -0.02 0.03 0.32 -0.51 4.01 3.82 1xf7A24 GLU 28 H -0.01 0.06 -0.37 -0.55 8.60 7.74 1xf7A24 GLU 28 HA -0.01 0.11 0.89 -0.75 4.29 4.52 1xf7A24 GLU 28 HB2 -0.00 0.18 0.06 -0.04 2.09 2.29 1xf7A24 GLU 28 HB3 -0.00 -0.06 0.08 -0.04 1.99 1.97 1xf7A24 GLU 28 HG2 -0.00 -0.06 -0.21 -0.04 2.34 2.02 1xf7A24 GLU 28 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1xf7A24 LYS 29 H -0.01 0.17 0.04 -0.55 8.42 8.07 1xf7A24 LYS 29 HA -0.01 0.05 0.12 -0.75 4.32 3.73 1xf7A24 LYS 29 HB2 -0.01 0.02 0.05 -0.04 1.87 1.89 1xf7A24 LYS 29 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 1xf7A24 LYS 29 HG2 -0.00 -0.03 -0.12 -0.04 1.46 1.27 1xf7A24 LYS 29 HG3 -0.00 0.08 -0.19 -0.04 1.46 1.30 1xf7A24 LYS 29 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1xf7A24 LYS 29 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1xf7A24 LYS 29 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1xf7A24 LYS 29 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92