============================================================================= 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 7.289 -4.788 -99.200 -91.000 PHE 12 1.000 -2.167 1.260 1.180 -99.200 -91.000 HIS 17 0.900 2.270 7.320 1.837 -99.200 -91.000 HIS 21 0.900 -0.296 -2.638 1.307 -99.200 -91.000 HIS 25 0.900 -0.242 -7.710 -0.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A36 LYS 1 HA -0.02 -0.05 0.23 -0.75 4.32 3.72 1xf7A36 LYS 1 HB2 -0.00 -0.06 0.06 -0.04 1.87 1.83 1xf7A36 LYS 1 HB3 0.07 -0.05 0.02 -0.04 1.79 1.78 1xf7A36 LYS 1 HG2 -0.21 -0.08 -0.03 -0.04 1.46 1.09 1xf7A36 LYS 1 HG3 -0.37 0.21 -0.15 -0.04 1.46 1.11 1xf7A36 LYS 1 HD2 -0.08 0.02 0.09 -0.04 1.69 1.67 1xf7A36 LYS 1 HD3 -0.07 -0.06 0.03 -0.04 1.68 1.55 1xf7A36 LYS 1 HE2 -0.16 0.09 0.03 -0.04 2.99 2.90 1xf7A36 LYS 1 HE3 -0.08 -0.04 0.02 -0.04 2.99 2.85 1xf7A36 PRO 2 HA 0.12 0.27 0.77 -0.51 4.44 5.08 1xf7A36 PRO 2 HB2 -0.04 -0.03 -0.02 -0.04 2.28 2.14 1xf7A36 PRO 2 HB3 0.00 0.02 0.12 -0.04 2.02 2.13 1xf7A36 PRO 2 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.01 1xf7A36 PRO 2 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1xf7A36 PRO 2 HD2 -0.11 0.06 0.19 -0.04 3.68 3.77 1xf7A36 PRO 2 HD3 -0.04 0.10 0.19 -0.04 3.65 3.86 1xf7A36 PHE 3 H 0.26 0.48 0.30 -0.55 8.34 8.83 1xf7A36 PHE 3 HA 0.06 0.16 0.71 -0.75 4.62 4.79 1xf7A36 PHE 3 HB2 0.20 -0.11 -0.12 -0.04 3.15 3.07 1xf7A36 PHE 3 HB3 0.13 -0.04 -0.01 -0.04 3.06 3.10 1xf7A36 PHE 3 HD2 0.05 0.05 -0.37 -0.04 7.28 6.97 1xf7A36 PHE 3 HE2 0.01 0.14 -0.10 -0.04 7.38 7.39 1xf7A36 PHE 3 HZ -0.00 -0.02 -0.08 -0.04 7.32 7.18 1xf7A36 GLN 4 H 0.22 0.22 0.17 -0.55 8.47 8.53 1xf7A36 GLN 4 HA 0.17 0.27 0.99 -0.75 4.36 5.04 1xf7A36 GLN 4 HB2 0.04 0.05 -0.17 -0.04 2.15 2.03 1xf7A36 GLN 4 HB3 0.07 -0.02 -0.06 -0.04 2.02 1.96 1xf7A36 GLN 4 HG2 0.08 -0.05 -0.38 -0.04 2.40 2.00 1xf7A36 GLN 4 HG3 0.05 0.10 0.02 -0.04 2.39 2.51 1xf7A36 GLN 4 HE21 0.01 -0.02 -0.14 -0.04 6.97 6.77 1xf7A36 GLN 4 HE22 0.01 0.02 -0.07 -0.04 7.69 7.60 1xf7A36 CYS 5 H 0.18 0.66 0.34 -0.55 8.50 9.13 1xf7A36 CYS 5 HA 0.19 0.17 0.81 -0.75 4.58 5.00 1xf7A36 CYS 5 HB2 0.40 0.11 0.03 -0.04 2.97 3.46 1xf7A36 CYS 5 HB3 0.27 -0.14 0.29 -0.04 2.97 3.36 1xf7A36 LYS 6 H 0.10 0.27 0.08 -0.55 8.42 8.31 1xf7A36 LYS 6 HA 0.05 0.17 0.68 -0.75 4.32 4.47 1xf7A36 LYS 6 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 1xf7A36 LYS 6 HB3 0.03 0.06 0.19 -0.04 1.79 2.03 1xf7A36 LYS 6 HG2 0.05 -0.05 -0.22 -0.04 1.46 1.21 1xf7A36 LYS 6 HG3 0.04 0.03 -0.02 -0.04 1.46 1.47 1xf7A36 LYS 6 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1xf7A36 LYS 6 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 1xf7A36 LYS 6 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 1xf7A36 LYS 6 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 1xf7A36 THR 7 H 0.06 -0.10 -0.70 -0.55 8.28 6.99 1xf7A36 THR 7 HA -0.07 0.25 0.79 -0.75 4.39 4.61 1xf7A36 THR 7 HB -0.23 -0.08 -0.01 -0.04 4.32 3.97 1xf7A36 THR 7 HG23 -0.38 0.02 -0.02 -0.04 1.22 0.81 1xf7A36 CYS 8 H 0.06 -0.21 0.08 -0.55 8.50 7.89 1xf7A36 CYS 8 HA -0.01 0.28 0.85 -0.75 4.58 4.95 1xf7A36 CYS 8 HB2 0.11 0.07 0.01 -0.04 2.97 3.13 1xf7A36 CYS 8 HB3 0.07 0.04 -0.10 -0.04 2.97 2.94 1xf7A36 GLN 9 H 0.08 -0.12 0.24 -0.55 8.47 8.13 1xf7A36 GLN 9 HA 0.04 0.13 0.43 -0.75 4.36 4.20 1xf7A36 GLN 9 HB2 0.01 0.17 0.45 -0.04 2.15 2.74 1xf7A36 GLN 9 HB3 0.01 -0.04 0.18 -0.04 2.02 2.12 1xf7A36 GLN 9 HG2 0.01 0.01 -0.69 -0.04 2.40 1.69 1xf7A36 GLN 9 HG3 0.01 0.00 -0.09 -0.04 2.39 2.27 1xf7A36 GLN 9 HE21 0.01 -0.01 -0.42 -0.04 6.97 6.50 1xf7A36 GLN 9 HE22 0.02 -0.05 -0.08 -0.04 7.69 7.55 1xf7A36 ARG 10 H 0.07 -0.03 0.30 -0.55 8.46 8.25 1xf7A36 ARG 10 HA -0.12 0.23 0.82 -0.75 4.34 4.51 1xf7A36 ARG 10 HB2 0.03 0.04 -0.08 -0.04 1.90 1.84 1xf7A36 ARG 10 HB3 -0.06 -0.10 0.03 -0.04 1.80 1.63 1xf7A36 ARG 10 HG2 -0.75 0.14 0.00 -0.04 1.67 1.02 1xf7A36 ARG 10 HG3 -0.20 0.03 0.10 -0.04 1.67 1.56 1xf7A36 ARG 10 HD2 0.03 -0.06 -0.06 -0.04 3.22 3.10 1xf7A36 ARG 10 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1xf7A36 LYS 11 H -0.42 0.19 0.21 -0.55 8.42 7.84 1xf7A36 LYS 11 HA -0.19 0.22 1.16 -0.75 4.32 4.76 1xf7A36 LYS 11 HB2 -0.08 0.11 0.21 -0.04 1.87 2.07 1xf7A36 LYS 11 HB3 -0.10 -0.02 -0.01 -0.04 1.79 1.62 1xf7A36 LYS 11 HG2 -0.22 -0.02 -0.08 -0.04 1.46 1.09 1xf7A36 LYS 11 HG3 -0.09 0.03 -0.02 -0.04 1.46 1.34 1xf7A36 LYS 11 HD2 -0.10 0.05 -0.01 -0.04 1.69 1.59 1xf7A36 LYS 11 HD3 -0.19 -0.12 0.15 -0.04 1.68 1.48 1xf7A36 LYS 11 HE2 -0.11 -0.02 0.02 -0.04 2.99 2.84 1xf7A36 LYS 11 HE3 -0.07 0.02 0.00 -0.04 2.99 2.90 1xf7A36 PHE 12 H 0.08 0.65 0.34 -0.55 8.34 8.86 1xf7A36 PHE 12 HA 0.06 0.17 0.75 -0.75 4.62 4.84 1xf7A36 PHE 12 HB2 0.10 0.07 -0.03 -0.04 3.15 3.25 1xf7A36 PHE 12 HB3 0.09 -0.19 0.12 -0.04 3.06 3.03 1xf7A36 PHE 12 HD2 0.01 -0.01 -0.22 -0.04 7.28 7.02 1xf7A36 PHE 12 HE2 -0.20 -0.01 -0.18 -0.04 7.38 6.95 1xf7A36 PHE 12 HZ -1.51 -0.00 -0.15 -0.04 7.32 5.62 1xf7A36 SER 13 H 0.33 -0.00 0.22 -0.55 8.46 8.45 1xf7A36 SER 13 HA 0.20 0.30 0.82 -0.75 4.49 5.06 1xf7A36 SER 13 HB2 0.10 0.08 0.05 -0.04 3.95 4.14 1xf7A36 SER 13 HB3 0.13 0.01 0.03 -0.04 3.93 4.06 1xf7A36 ARG 14 H 0.03 -0.14 0.18 -0.55 8.46 7.98 1xf7A36 ARG 14 HA -0.35 0.39 0.84 -0.75 4.34 4.47 1xf7A36 ARG 14 HB2 -0.99 -0.11 0.08 -0.04 1.90 0.84 1xf7A36 ARG 14 HB3 -0.46 -0.17 0.20 -0.04 1.80 1.33 1xf7A36 ARG 14 HG2 -0.19 0.16 -0.01 -0.04 1.67 1.59 1xf7A36 ARG 14 HG3 -0.25 -0.02 -0.32 -0.04 1.67 1.04 1xf7A36 ARG 14 HD2 -0.97 -0.02 -0.01 -0.04 3.22 2.18 1xf7A36 ARG 14 HD3 -0.38 -0.03 0.02 -0.04 3.22 2.79 1xf7A36 SER 15 H -0.61 0.20 0.19 -0.55 8.46 7.69 1xf7A36 SER 15 HA -0.77 0.18 0.67 -0.75 4.49 3.81 1xf7A36 SER 15 HB2 -0.14 0.06 0.03 -0.04 3.95 3.86 1xf7A36 SER 15 HB3 -0.39 0.11 0.04 -0.04 3.93 3.66 1xf7A36 ASP 16 H -0.28 0.08 0.10 -0.55 8.40 7.76 1xf7A36 ASP 16 HA -0.09 0.15 0.41 -0.75 4.63 4.34 1xf7A36 ASP 16 HB2 -0.03 0.09 0.05 -0.04 2.71 2.78 1xf7A36 ASP 16 HB3 -0.09 0.03 0.12 -0.04 2.70 2.71 1xf7A36 HIS 17 H -0.18 -0.07 -0.45 -0.55 8.41 7.17 1xf7A36 HIS 17 HA -0.12 0.15 0.35 -0.75 4.63 4.26 1xf7A36 HIS 17 HB2 -0.11 -0.04 0.03 -0.04 3.26 3.10 1xf7A36 HIS 17 HB3 -0.03 0.09 -0.02 -0.04 3.20 3.19 1xf7A36 HIS 17 HD2 -0.06 -0.01 -0.14 -0.04 6.97 6.71 1xf7A36 HIS 17 HE1 0.02 0.08 0.00 -0.04 7.75 7.80 1xf7A36 LEU 18 H -0.21 0.27 -0.24 -0.55 8.37 7.64 1xf7A36 LEU 18 HA -0.84 -0.01 0.23 -0.75 4.35 2.98 1xf7A36 LEU 18 HB2 -0.04 0.05 0.07 -0.04 1.64 1.67 1xf7A36 LEU 18 HB3 -0.14 0.09 0.13 -0.04 1.64 1.69 1xf7A36 LEU 18 HG -0.02 -0.02 -0.26 -0.04 1.64 1.30 1xf7A36 LEU 18 HD13 0.09 -0.04 -0.29 -0.04 0.93 0.66 1xf7A36 LEU 18 HD23 0.17 0.00 0.01 -0.04 0.89 1.03 1xf7A36 LYS 19 H -0.13 0.58 -0.29 -0.55 8.42 8.03 1xf7A36 LYS 19 HA -0.05 -0.01 0.33 -0.75 4.32 3.83 1xf7A36 LYS 19 HB2 -0.06 -0.00 0.08 -0.04 1.87 1.85 1xf7A36 LYS 19 HB3 -0.07 0.10 0.12 -0.04 1.79 1.90 1xf7A36 LYS 19 HG2 -0.04 0.05 -0.26 -0.04 1.46 1.16 1xf7A36 LYS 19 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1xf7A36 LYS 19 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 1xf7A36 LYS 19 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 1xf7A36 LYS 19 HE2 -0.04 0.01 0.04 -0.04 2.99 2.96 1xf7A36 LYS 19 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.89 1xf7A36 THR 20 H -0.09 0.49 -0.17 -0.55 8.28 7.96 1xf7A36 THR 20 HA -0.07 0.06 0.44 -0.75 4.39 4.06 1xf7A36 THR 20 HB -0.08 0.05 0.14 -0.04 4.32 4.39 1xf7A36 THR 20 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 1xf7A36 HIS 21 H -0.16 0.55 -0.22 -0.55 8.41 8.04 1xf7A36 HIS 21 HA -0.17 0.06 0.36 -0.75 4.63 4.13 1xf7A36 HIS 21 HB2 -0.64 -0.04 -0.04 -0.04 3.26 2.51 1xf7A36 HIS 21 HB3 -0.70 0.11 0.13 -0.04 3.20 2.70 1xf7A36 HIS 21 HD2 0.05 -0.03 -0.19 -0.04 6.97 6.75 1xf7A36 HIS 21 HE1 0.18 0.03 -0.07 -0.04 7.75 7.84 1xf7A36 THR 22 H -0.08 0.75 -0.02 -0.55 8.28 8.38 1xf7A36 THR 22 HA -0.08 -0.07 0.38 -0.75 4.39 3.87 1xf7A36 THR 22 HB 0.04 -0.04 0.07 -0.04 4.32 4.35 1xf7A36 THR 22 HG23 0.14 -0.01 0.01 -0.04 1.22 1.32 1xf7A36 ARG 23 H -0.17 0.22 -1.44 -0.55 8.46 6.52 1xf7A36 ARG 23 HA -0.07 0.10 0.41 -0.75 4.34 4.02 1xf7A36 ARG 23 HB2 -0.08 0.09 0.15 -0.04 1.90 2.02 1xf7A36 ARG 23 HB3 -0.09 0.08 0.20 -0.04 1.80 1.95 1xf7A36 ARG 23 HG2 -0.05 -0.12 0.11 -0.04 1.67 1.57 1xf7A36 ARG 23 HG3 -0.05 0.12 0.22 -0.04 1.67 1.92 1xf7A36 ARG 23 HD2 -0.04 -0.12 0.00 -0.04 3.22 3.02 1xf7A36 ARG 23 HD3 -0.03 0.04 0.13 -0.04 3.22 3.32 1xf7A36 THR 24 H -0.28 -0.15 -1.05 -0.55 8.28 6.25 1xf7A36 THR 24 HA -0.16 0.13 0.72 -0.75 4.39 4.33 1xf7A36 THR 24 HB -0.76 0.03 0.06 -0.04 4.32 3.61 1xf7A36 THR 24 HG23 -0.19 -0.03 0.01 -0.04 1.22 0.97 1xf7A36 HIS 25 H -0.24 -0.03 -0.06 -0.55 8.41 7.53 1xf7A36 HIS 25 HA -0.03 0.18 0.73 -0.75 4.63 4.75 1xf7A36 HIS 25 HB2 -0.03 0.03 0.14 -0.04 3.26 3.36 1xf7A36 HIS 25 HB3 -0.01 0.03 0.01 -0.04 3.20 3.19 1xf7A36 HIS 25 HD2 0.02 -0.04 -0.02 -0.04 6.97 6.89 1xf7A36 HIS 25 HE1 0.06 0.03 -0.10 -0.04 7.75 7.69 1xf7A36 THR 26 H 0.03 0.39 0.05 -0.55 8.28 8.21 1xf7A36 THR 26 HA 0.02 0.19 0.78 -0.75 4.39 4.62 1xf7A36 THR 26 HB 0.02 0.02 0.09 -0.04 4.32 4.41 1xf7A36 THR 26 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1xf7A36 GLY 27 H -0.01 0.19 -0.57 -0.55 8.43 7.49 1xf7A36 GLY 27 HA2 -0.04 0.11 0.11 -0.51 4.01 3.68 1xf7A36 GLY 27 HA3 -0.02 0.00 0.18 -0.51 4.01 3.66 1xf7A36 GLU 28 H -0.01 0.07 -0.12 -0.55 8.60 8.00 1xf7A36 GLU 28 HA -0.01 0.12 0.93 -0.75 4.29 4.57 1xf7A36 GLU 28 HB2 -0.01 -0.01 -0.09 -0.04 2.09 1.94 1xf7A36 GLU 28 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.92 1xf7A36 GLU 28 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.21 1xf7A36 GLU 28 HG3 -0.01 0.19 -0.14 -0.04 2.34 2.34 1xf7A36 LYS 29 H -0.01 0.11 0.07 -0.55 8.42 8.04 1xf7A36 LYS 29 HA -0.00 0.22 0.63 -0.75 4.32 4.41 1xf7A36 LYS 29 HB2 -0.00 0.11 -0.12 -0.04 1.87 1.82 1xf7A36 LYS 29 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 1xf7A36 LYS 29 HG2 0.00 -0.03 0.04 -0.04 1.46 1.44 1xf7A36 LYS 29 HG3 0.00 0.02 0.05 -0.04 1.46 1.50 1xf7A36 LYS 29 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1xf7A36 LYS 29 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 1xf7A36 LYS 29 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1xf7A36 LYS 29 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95