============================================================================= 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 -3.346 7.440 -4.834 -99.200 -91.000 PHE 12 1.000 -1.968 1.258 1.289 -99.200 -91.000 HIS 17 0.900 2.404 7.685 1.438 -99.200 -91.000 HIS 21 0.900 -0.130 -2.775 1.158 -99.200 -91.000 HIS 25 0.900 -0.371 -7.875 -0.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A38 LYS 1 HA -0.08 -0.04 0.19 -0.75 4.32 3.63 1xf7A38 LYS 1 HB2 0.04 -0.01 0.16 -0.04 1.87 2.02 1xf7A38 LYS 1 HB3 -0.03 -0.03 0.11 -0.04 1.79 1.80 1xf7A38 LYS 1 HG2 0.01 -0.01 0.06 -0.04 1.46 1.47 1xf7A38 LYS 1 HG3 0.01 -0.04 0.05 -0.04 1.46 1.45 1xf7A38 LYS 1 HD2 -0.03 0.02 0.05 -0.04 1.69 1.70 1xf7A38 LYS 1 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1xf7A38 LYS 1 HE2 -0.06 0.04 0.02 -0.04 2.99 2.95 1xf7A38 LYS 1 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.92 1xf7A38 PRO 2 HA 0.08 0.21 0.33 -0.51 4.44 4.54 1xf7A38 PRO 2 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.20 1xf7A38 PRO 2 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 1xf7A38 PRO 2 HG2 -0.09 -0.03 -0.03 -0.04 2.03 1.84 1xf7A38 PRO 2 HG3 -0.05 0.00 0.04 -0.04 2.03 1.98 1xf7A38 PRO 2 HD2 -0.11 0.02 0.13 -0.04 3.68 3.68 1xf7A38 PRO 2 HD3 -0.05 0.22 0.18 -0.04 3.65 3.96 1xf7A38 PHE 3 H 0.23 0.36 0.23 -0.55 8.34 8.60 1xf7A38 PHE 3 HA 0.06 0.16 0.74 -0.75 4.62 4.82 1xf7A38 PHE 3 HB2 0.17 -0.08 -0.09 -0.04 3.15 3.10 1xf7A38 PHE 3 HB3 0.11 -0.04 -0.03 -0.04 3.06 3.05 1xf7A38 PHE 3 HD2 0.04 0.02 -0.34 -0.04 7.28 6.96 1xf7A38 PHE 3 HE2 0.00 0.10 0.01 -0.04 7.38 7.45 1xf7A38 PHE 3 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1xf7A38 GLN 4 H 0.17 0.21 0.16 -0.55 8.47 8.47 1xf7A38 GLN 4 HA 0.17 0.27 1.06 -0.75 4.36 5.11 1xf7A38 GLN 4 HB2 0.04 0.02 -0.17 -0.04 2.15 1.99 1xf7A38 GLN 4 HB3 0.06 -0.01 -0.04 -0.04 2.02 1.99 1xf7A38 GLN 4 HG2 0.07 0.16 -0.04 -0.04 2.40 2.54 1xf7A38 GLN 4 HG3 0.03 0.04 -0.16 -0.04 2.39 2.26 1xf7A38 GLN 4 HE21 -0.01 0.04 -0.16 -0.04 6.97 6.80 1xf7A38 GLN 4 HE22 -0.00 0.01 -0.06 -0.04 7.69 7.60 1xf7A38 CYS 5 H 0.18 0.57 0.35 -0.55 8.50 9.06 1xf7A38 CYS 5 HA 0.19 0.16 0.73 -0.75 4.58 4.91 1xf7A38 CYS 5 HB2 0.38 0.13 0.10 -0.04 2.97 3.55 1xf7A38 CYS 5 HB3 0.25 -0.24 0.32 -0.04 2.97 3.27 1xf7A38 LYS 6 H 0.11 0.22 0.13 -0.55 8.42 8.32 1xf7A38 LYS 6 HA 0.05 0.21 0.69 -0.75 4.32 4.51 1xf7A38 LYS 6 HB2 0.03 0.05 0.18 -0.04 1.87 2.09 1xf7A38 LYS 6 HB3 0.05 0.04 0.03 -0.04 1.79 1.87 1xf7A38 LYS 6 HG2 0.07 -0.04 0.10 -0.04 1.46 1.55 1xf7A38 LYS 6 HG3 0.04 0.02 -0.01 -0.04 1.46 1.47 1xf7A38 LYS 6 HD2 0.04 0.01 0.03 -0.04 1.69 1.74 1xf7A38 LYS 6 HD3 0.04 0.00 0.03 -0.04 1.68 1.70 1xf7A38 LYS 6 HE2 0.02 0.01 0.06 -0.04 2.99 3.04 1xf7A38 LYS 6 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1xf7A38 THR 7 H 0.06 -0.15 -0.60 -0.55 8.28 7.04 1xf7A38 THR 7 HA -0.08 0.26 0.80 -0.75 4.39 4.62 1xf7A38 THR 7 HB -0.27 -0.09 0.03 -0.04 4.32 3.95 1xf7A38 THR 7 HG23 -0.39 0.03 -0.01 -0.04 1.22 0.81 1xf7A38 CYS 8 H 0.07 -0.24 0.09 -0.55 8.50 7.87 1xf7A38 CYS 8 HA -0.01 0.28 0.85 -0.75 4.58 4.96 1xf7A38 CYS 8 HB2 0.12 0.09 -0.03 -0.04 2.97 3.11 1xf7A38 CYS 8 HB3 0.12 0.05 -0.07 -0.04 2.97 3.02 1xf7A38 GLN 9 H 0.10 -0.29 0.17 -0.55 8.47 7.90 1xf7A38 GLN 9 HA 0.05 0.21 0.43 -0.75 4.36 4.29 1xf7A38 GLN 9 HB2 0.01 0.27 0.42 -0.04 2.15 2.81 1xf7A38 GLN 9 HB3 0.01 -0.03 0.21 -0.04 2.02 2.17 1xf7A38 GLN 9 HG2 0.01 0.01 -0.06 -0.04 2.40 2.31 1xf7A38 GLN 9 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 1xf7A38 GLN 9 HE21 0.04 0.29 0.04 -0.04 6.97 7.29 1xf7A38 GLN 9 HE22 0.01 -0.01 -0.68 -0.04 7.69 6.97 1xf7A38 ARG 10 H 0.08 -0.11 0.28 -0.55 8.46 8.15 1xf7A38 ARG 10 HA -0.13 0.23 0.80 -0.75 4.34 4.48 1xf7A38 ARG 10 HB2 0.01 0.03 -0.03 -0.04 1.90 1.87 1xf7A38 ARG 10 HB3 -0.10 -0.10 0.05 -0.04 1.80 1.61 1xf7A38 ARG 10 HG2 -0.83 0.15 -0.02 -0.04 1.67 0.93 1xf7A38 ARG 10 HG3 -0.22 0.03 0.10 -0.04 1.67 1.53 1xf7A38 ARG 10 HD2 0.05 0.01 -0.03 -0.04 3.22 3.21 1xf7A38 ARG 10 HD3 -0.02 -0.05 -0.06 -0.04 3.22 3.05 1xf7A38 LYS 11 H -0.38 0.18 0.20 -0.55 8.42 7.87 1xf7A38 LYS 11 HA -0.12 0.25 1.18 -0.75 4.32 4.87 1xf7A38 LYS 11 HB2 -0.16 -0.02 0.06 -0.04 1.87 1.72 1xf7A38 LYS 11 HB3 -0.06 0.08 0.15 -0.04 1.79 1.92 1xf7A38 LYS 11 HG2 -0.04 0.00 -0.22 -0.04 1.46 1.16 1xf7A38 LYS 11 HG3 -0.10 -0.05 -0.21 -0.04 1.46 1.06 1xf7A38 LYS 11 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 1xf7A38 LYS 11 HD3 -0.06 -0.00 -0.03 -0.04 1.68 1.56 1xf7A38 LYS 11 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1xf7A38 LYS 11 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.90 1xf7A38 PHE 12 H 0.14 0.65 0.39 -0.55 8.34 8.97 1xf7A38 PHE 12 HA 0.06 0.17 0.77 -0.75 4.62 4.86 1xf7A38 PHE 12 HB2 0.12 0.10 0.01 -0.04 3.15 3.34 1xf7A38 PHE 12 HB3 0.11 -0.20 0.12 -0.04 3.06 3.04 1xf7A38 PHE 12 HD2 0.01 0.02 -0.17 -0.04 7.28 7.10 1xf7A38 PHE 12 HE2 -0.19 -0.01 -0.14 -0.04 7.38 7.00 1xf7A38 PHE 12 HZ -1.42 -0.01 -0.13 -0.04 7.32 5.71 1xf7A38 SER 13 H 0.35 0.01 0.19 -0.55 8.46 8.47 1xf7A38 SER 13 HA 0.19 0.25 0.71 -0.75 4.49 4.89 1xf7A38 SER 13 HB2 0.13 0.06 0.02 -0.04 3.95 4.13 1xf7A38 SER 13 HB3 0.15 0.04 0.05 -0.04 3.93 4.12 1xf7A38 ARG 14 H 0.11 -0.10 0.17 -0.55 8.46 8.09 1xf7A38 ARG 14 HA -0.28 0.39 0.84 -0.75 4.34 4.53 1xf7A38 ARG 14 HB2 -1.14 -0.06 0.09 -0.04 1.90 0.74 1xf7A38 ARG 14 HB3 -0.52 -0.21 0.20 -0.04 1.80 1.23 1xf7A38 ARG 14 HG2 -0.17 0.12 0.03 -0.04 1.67 1.61 1xf7A38 ARG 14 HG3 -0.18 0.02 -0.22 -0.04 1.67 1.25 1xf7A38 ARG 14 HD2 -0.63 0.00 -0.01 -0.04 3.22 2.55 1xf7A38 ARG 14 HD3 -0.41 -0.05 0.03 -0.04 3.22 2.75 1xf7A38 SER 15 H -0.77 0.21 0.19 -0.55 8.46 7.55 1xf7A38 SER 15 HA -0.81 0.18 0.66 -0.75 4.49 3.77 1xf7A38 SER 15 HB2 -0.24 0.06 0.05 -0.04 3.95 3.78 1xf7A38 SER 15 HB3 -0.83 0.12 0.07 -0.04 3.93 3.25 1xf7A38 ASP 16 H -0.34 0.10 0.10 -0.55 8.40 7.71 1xf7A38 ASP 16 HA -0.11 0.15 0.43 -0.75 4.63 4.34 1xf7A38 ASP 16 HB2 -0.05 0.09 0.06 -0.04 2.71 2.77 1xf7A38 ASP 16 HB3 -0.11 0.05 0.10 -0.04 2.70 2.71 1xf7A38 HIS 17 H -0.22 -0.07 -0.58 -0.55 8.41 6.99 1xf7A38 HIS 17 HA -0.11 0.17 0.43 -0.75 4.63 4.37 1xf7A38 HIS 17 HB2 -0.07 -0.01 0.04 -0.04 3.26 3.19 1xf7A38 HIS 17 HB3 0.00 0.09 -0.01 -0.04 3.20 3.24 1xf7A38 HIS 17 HD2 -0.06 0.02 -0.20 -0.04 6.97 6.68 1xf7A38 HIS 17 HE1 0.01 0.08 0.00 -0.04 7.75 7.80 1xf7A38 LEU 18 H -0.18 0.24 -0.23 -0.55 8.37 7.65 1xf7A38 LEU 18 HA -1.07 0.01 0.24 -0.75 4.35 2.79 1xf7A38 LEU 18 HB2 -0.00 0.04 0.02 -0.04 1.64 1.65 1xf7A38 LEU 18 HB3 -0.14 0.10 0.14 -0.04 1.64 1.70 1xf7A38 LEU 18 HG -0.02 0.00 -0.30 -0.04 1.64 1.29 1xf7A38 LEU 18 HD13 0.09 -0.04 -0.20 -0.04 0.93 0.73 1xf7A38 LEU 18 HD23 0.18 0.00 -0.07 -0.04 0.89 0.96 1xf7A38 LYS 19 H -0.14 0.50 -0.37 -0.55 8.42 7.86 1xf7A38 LYS 19 HA -0.06 -0.01 0.36 -0.75 4.32 3.86 1xf7A38 LYS 19 HB2 -0.07 0.02 0.08 -0.04 1.87 1.86 1xf7A38 LYS 19 HB3 -0.07 0.07 0.11 -0.04 1.79 1.85 1xf7A38 LYS 19 HG2 -0.04 0.05 -0.22 -0.04 1.46 1.20 1xf7A38 LYS 19 HG3 -0.04 -0.02 -0.01 -0.04 1.46 1.35 1xf7A38 LYS 19 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 1xf7A38 LYS 19 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1xf7A38 LYS 19 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1xf7A38 LYS 19 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 1xf7A38 THR 20 H -0.08 0.42 -0.19 -0.55 8.28 7.89 1xf7A38 THR 20 HA -0.06 0.03 0.38 -0.75 4.39 3.98 1xf7A38 THR 20 HB -0.07 0.04 0.14 -0.04 4.32 4.40 1xf7A38 THR 20 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.10 1xf7A38 HIS 21 H -0.14 0.46 -0.34 -0.55 8.41 7.84 1xf7A38 HIS 21 HA -0.13 0.04 0.30 -0.75 4.63 4.08 1xf7A38 HIS 21 HB2 -0.49 -0.03 -0.01 -0.04 3.26 2.68 1xf7A38 HIS 21 HB3 -0.67 0.11 0.16 -0.04 3.20 2.76 1xf7A38 HIS 21 HD2 0.06 -0.04 -0.08 -0.04 6.97 6.86 1xf7A38 HIS 21 HE1 0.16 0.03 -0.08 -0.04 7.75 7.81 1xf7A38 THR 22 H -0.04 0.68 0.04 -0.55 8.28 8.41 1xf7A38 THR 22 HA -0.04 -0.10 0.36 -0.75 4.39 3.86 1xf7A38 THR 22 HB 0.03 -0.04 0.04 -0.04 4.32 4.32 1xf7A38 THR 22 HG23 0.12 0.00 0.04 -0.04 1.22 1.35 1xf7A38 ARG 23 H -0.14 0.38 -0.98 -0.55 8.46 7.17 1xf7A38 ARG 23 HA -0.07 0.03 0.40 -0.75 4.34 3.94 1xf7A38 ARG 23 HB2 -0.06 0.00 0.05 -0.04 1.90 1.85 1xf7A38 ARG 23 HB3 -0.08 0.18 0.16 -0.04 1.80 2.02 1xf7A38 ARG 23 HG2 -0.05 -0.00 0.13 -0.04 1.67 1.71 1xf7A38 ARG 23 HG3 -0.04 0.07 0.02 -0.04 1.67 1.68 1xf7A38 ARG 23 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.16 1xf7A38 ARG 23 HD3 -0.03 -0.02 0.04 -0.04 3.22 3.17 1xf7A38 THR 24 H -0.27 0.00 -0.91 -0.55 8.28 6.55 1xf7A38 THR 24 HA -0.16 0.15 0.69 -0.75 4.39 4.33 1xf7A38 THR 24 HB -0.34 0.11 0.00 -0.04 4.32 4.05 1xf7A38 THR 24 HG23 -1.07 -0.06 -0.17 -0.04 1.22 -0.13 1xf7A38 HIS 25 H -0.24 0.05 0.13 -0.55 8.41 7.80 1xf7A38 HIS 25 HA -0.03 0.18 0.75 -0.75 4.63 4.77 1xf7A38 HIS 25 HB2 -0.03 0.04 0.18 -0.04 3.26 3.41 1xf7A38 HIS 25 HB3 -0.01 0.02 0.05 -0.04 3.20 3.21 1xf7A38 HIS 25 HD2 -0.00 -0.03 0.04 -0.04 6.97 6.94 1xf7A38 HIS 25 HE1 0.08 0.03 -0.10 -0.04 7.75 7.72 1xf7A38 THR 26 H 0.02 0.39 0.24 -0.55 8.28 8.38 1xf7A38 THR 26 HA 0.02 0.17 0.73 -0.75 4.39 4.56 1xf7A38 THR 26 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 1xf7A38 THR 26 HG23 0.05 -0.00 -0.04 -0.04 1.22 1.19 1xf7A38 GLY 27 H -0.01 0.29 -0.66 -0.55 8.43 7.50 1xf7A38 GLY 27 HA2 -0.03 0.15 0.71 -0.51 4.01 4.33 1xf7A38 GLY 27 HA3 -0.04 0.14 0.14 -0.51 4.01 3.74 1xf7A38 GLU 28 H -0.01 0.15 -0.40 -0.55 8.60 7.79 1xf7A38 GLU 28 HA -0.00 -0.05 0.26 -0.75 4.29 3.74 1xf7A38 GLU 28 HB2 -0.01 0.03 -0.00 -0.04 2.09 2.07 1xf7A38 GLU 28 HB3 -0.00 -0.02 -0.08 -0.04 1.99 1.84 1xf7A38 GLU 28 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.31 1xf7A38 GLU 28 HG3 -0.00 0.03 -0.03 -0.04 2.34 2.30 1xf7A38 LYS 29 H -0.00 0.04 0.04 -0.55 8.42 7.95 1xf7A38 LYS 29 HA -0.00 0.06 0.16 -0.75 4.32 3.79 1xf7A38 LYS 29 HB2 -0.00 0.03 0.05 -0.04 1.87 1.91 1xf7A38 LYS 29 HB3 -0.00 0.01 0.08 -0.04 1.79 1.83 1xf7A38 LYS 29 HG2 -0.00 -0.10 -0.04 -0.04 1.46 1.28 1xf7A38 LYS 29 HG3 -0.00 0.07 -0.15 -0.04 1.46 1.34 1xf7A38 LYS 29 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 1xf7A38 LYS 29 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1xf7A38 LYS 29 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1xf7A38 LYS 29 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92