============================================================================= 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 -3.547 7.456 -4.462 -99.200 -91.000 PHE 12 1.000 -1.859 1.178 1.284 -99.200 -91.000 HIS 17 0.900 2.565 7.848 1.092 -99.200 -91.000 HIS 21 0.900 0.044 -2.750 0.987 -99.200 -91.000 HIS 25 0.900 -0.140 -7.627 -0.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xf7A28 LYS 1 HA -0.02 -0.07 0.23 -0.75 4.32 3.71 1xf7A28 LYS 1 HB2 -0.18 0.06 0.04 -0.04 1.87 1.75 1xf7A28 LYS 1 HB3 -0.07 -0.07 0.07 -0.04 1.79 1.68 1xf7A28 LYS 1 HG2 0.02 -0.08 0.06 -0.04 1.46 1.42 1xf7A28 LYS 1 HG3 -0.49 0.07 -0.17 -0.04 1.46 0.83 1xf7A28 LYS 1 HD2 -0.18 -0.09 -0.02 -0.04 1.69 1.37 1xf7A28 LYS 1 HD3 -0.32 0.04 -0.02 -0.04 1.68 1.34 1xf7A28 LYS 1 HE2 -0.07 0.02 0.02 -0.04 2.99 2.92 1xf7A28 LYS 1 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1xf7A28 PRO 2 HA 0.16 0.19 0.80 -0.51 4.44 5.08 1xf7A28 PRO 2 HB2 -0.02 -0.04 0.01 -0.04 2.28 2.19 1xf7A28 PRO 2 HB3 0.03 0.08 0.23 -0.04 2.02 2.31 1xf7A28 PRO 2 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 1xf7A28 PRO 2 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1xf7A28 PRO 2 HD2 -0.07 0.06 0.18 -0.04 3.68 3.81 1xf7A28 PRO 2 HD3 -0.02 0.10 0.16 -0.04 3.65 3.86 1xf7A28 PHE 3 H 0.26 0.40 0.16 -0.55 8.34 8.61 1xf7A28 PHE 3 HA 0.06 0.19 0.66 -0.75 4.62 4.78 1xf7A28 PHE 3 HB2 0.19 -0.13 -0.22 -0.04 3.15 2.95 1xf7A28 PHE 3 HB3 0.13 -0.01 -0.04 -0.04 3.06 3.10 1xf7A28 PHE 3 HD2 0.05 0.01 -0.49 -0.04 7.28 6.81 1xf7A28 PHE 3 HE2 0.00 0.15 -0.02 -0.04 7.38 7.47 1xf7A28 PHE 3 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.24 1xf7A28 GLN 4 H 0.25 0.20 0.14 -0.55 8.47 8.52 1xf7A28 GLN 4 HA 0.15 0.27 0.95 -0.75 4.36 4.98 1xf7A28 GLN 4 HB2 0.05 0.03 -0.20 -0.04 2.15 1.99 1xf7A28 GLN 4 HB3 0.08 -0.03 -0.02 -0.04 2.02 2.01 1xf7A28 GLN 4 HG2 0.04 -0.01 -0.08 -0.04 2.40 2.31 1xf7A28 GLN 4 HG3 0.07 0.12 -0.12 -0.04 2.39 2.43 1xf7A28 GLN 4 HE21 -0.01 -0.01 -0.21 -0.04 6.97 6.70 1xf7A28 GLN 4 HE22 0.01 -0.02 -0.11 -0.04 7.69 7.52 1xf7A28 CYS 5 H 0.18 0.56 0.34 -0.55 8.50 9.02 1xf7A28 CYS 5 HA 0.20 0.15 0.79 -0.75 4.58 4.97 1xf7A28 CYS 5 HB2 0.45 0.16 0.04 -0.04 2.97 3.58 1xf7A28 CYS 5 HB3 0.25 -0.28 0.21 -0.04 2.97 3.11 1xf7A28 LYS 6 H 0.11 0.23 0.16 -0.55 8.42 8.36 1xf7A28 LYS 6 HA 0.05 0.22 0.74 -0.75 4.32 4.57 1xf7A28 LYS 6 HB2 0.03 0.06 0.14 -0.04 1.87 2.06 1xf7A28 LYS 6 HB3 0.06 0.02 0.01 -0.04 1.79 1.84 1xf7A28 LYS 6 HG2 0.02 0.04 -0.05 -0.04 1.46 1.44 1xf7A28 LYS 6 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1xf7A28 LYS 6 HD2 0.07 0.02 0.07 -0.04 1.69 1.80 1xf7A28 LYS 6 HD3 0.06 -0.11 -0.03 -0.04 1.68 1.56 1xf7A28 LYS 6 HE2 0.02 0.03 -0.06 -0.04 2.99 2.94 1xf7A28 LYS 6 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 1xf7A28 THR 7 H 0.08 -0.17 -0.26 -0.55 8.28 7.37 1xf7A28 THR 7 HA -0.08 0.28 0.86 -0.75 4.39 4.69 1xf7A28 THR 7 HB -0.20 -0.06 0.07 -0.04 4.32 4.09 1xf7A28 THR 7 HG23 -0.44 0.03 0.00 -0.04 1.22 0.77 1xf7A28 CYS 8 H 0.10 -0.16 0.02 -0.55 8.50 7.91 1xf7A28 CYS 8 HA 0.01 0.28 0.74 -0.75 4.58 4.86 1xf7A28 CYS 8 HB2 0.14 0.08 0.10 -0.04 2.97 3.24 1xf7A28 CYS 8 HB3 0.13 0.04 -0.14 -0.04 2.97 2.96 1xf7A28 GLN 9 H 0.07 -0.08 -0.12 -0.55 8.47 7.80 1xf7A28 GLN 9 HA 0.06 0.23 0.44 -0.75 4.36 4.33 1xf7A28 GLN 9 HB2 0.02 0.14 -0.02 -0.04 2.15 2.24 1xf7A28 GLN 9 HB3 0.02 -0.01 0.15 -0.04 2.02 2.14 1xf7A28 GLN 9 HG2 0.02 -0.05 -0.27 -0.04 2.40 2.05 1xf7A28 GLN 9 HG3 0.01 0.01 -0.07 -0.04 2.39 2.30 1xf7A28 GLN 9 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.93 1xf7A28 GLN 9 HE22 0.02 -0.01 0.01 -0.04 7.69 7.66 1xf7A28 ARG 10 H 0.11 -0.08 0.07 -0.55 8.46 8.00 1xf7A28 ARG 10 HA -0.08 0.23 0.80 -0.75 4.34 4.53 1xf7A28 ARG 10 HB2 0.04 0.07 -0.16 -0.04 1.90 1.82 1xf7A28 ARG 10 HB3 -0.03 -0.10 -0.05 -0.04 1.80 1.58 1xf7A28 ARG 10 HG2 -0.47 0.07 0.08 -0.04 1.67 1.30 1xf7A28 ARG 10 HG3 -0.13 0.05 0.07 -0.04 1.67 1.62 1xf7A28 ARG 10 HD2 0.06 -0.01 -0.06 -0.04 3.22 3.17 1xf7A28 ARG 10 HD3 -0.20 -0.03 -0.07 -0.04 3.22 2.88 1xf7A28 LYS 11 H -0.34 0.17 0.18 -0.55 8.42 7.87 1xf7A28 LYS 11 HA -0.06 0.22 1.09 -0.75 4.32 4.81 1xf7A28 LYS 11 HB2 -0.05 0.12 0.24 -0.04 1.87 2.14 1xf7A28 LYS 11 HB3 -0.08 -0.03 0.03 -0.04 1.79 1.67 1xf7A28 LYS 11 HG2 -0.16 -0.04 0.07 -0.04 1.46 1.30 1xf7A28 LYS 11 HG3 -0.23 -0.02 -0.18 -0.04 1.46 0.99 1xf7A28 LYS 11 HD2 -0.05 0.06 0.01 -0.04 1.69 1.67 1xf7A28 LYS 11 HD3 -0.06 -0.00 0.00 -0.04 1.68 1.59 1xf7A28 LYS 11 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.90 1xf7A28 LYS 11 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1xf7A28 PHE 12 H 0.13 0.51 0.26 -0.55 8.34 8.69 1xf7A28 PHE 12 HA 0.05 0.19 0.68 -0.75 4.62 4.79 1xf7A28 PHE 12 HB2 0.13 0.05 -0.05 -0.04 3.15 3.23 1xf7A28 PHE 12 HB3 0.10 -0.22 0.14 -0.04 3.06 3.03 1xf7A28 PHE 12 HD2 0.02 -0.03 -0.25 -0.04 7.28 6.97 1xf7A28 PHE 12 HE2 -0.18 -0.02 -0.18 -0.04 7.38 6.96 1xf7A28 PHE 12 HZ -1.49 -0.01 -0.14 -0.04 7.32 5.65 1xf7A28 SER 13 H 0.37 0.00 0.20 -0.55 8.46 8.49 1xf7A28 SER 13 HA 0.22 0.25 0.86 -0.75 4.49 5.06 1xf7A28 SER 13 HB2 0.16 0.08 0.02 -0.04 3.95 4.18 1xf7A28 SER 13 HB3 0.15 0.03 0.02 -0.04 3.93 4.09 1xf7A28 ARG 14 H 0.14 -0.12 0.19 -0.55 8.46 8.12 1xf7A28 ARG 14 HA -0.30 0.44 0.84 -0.75 4.34 4.57 1xf7A28 ARG 14 HB2 -1.05 -0.21 0.04 -0.04 1.90 0.64 1xf7A28 ARG 14 HB3 -0.50 -0.06 0.20 -0.04 1.80 1.39 1xf7A28 ARG 14 HG2 -0.16 0.27 -0.13 -0.04 1.67 1.60 1xf7A28 ARG 14 HG3 -0.38 -0.07 -0.17 -0.04 1.67 1.01 1xf7A28 ARG 14 HD2 -0.28 0.04 -0.02 -0.04 3.22 2.92 1xf7A28 ARG 14 HD3 -0.66 -0.10 0.01 -0.04 3.22 2.43 1xf7A28 SER 15 H -0.82 0.25 0.18 -0.55 8.46 7.52 1xf7A28 SER 15 HA -0.86 0.15 0.56 -0.75 4.49 3.59 1xf7A28 SER 15 HB2 -0.19 0.06 0.05 -0.04 3.95 3.83 1xf7A28 SER 15 HB3 -0.50 0.12 0.09 -0.04 3.93 3.60 1xf7A28 ASP 16 H -0.33 0.11 0.07 -0.55 8.40 7.70 1xf7A28 ASP 16 HA -0.11 0.13 0.42 -0.75 4.63 4.31 1xf7A28 ASP 16 HB2 -0.05 0.08 0.05 -0.04 2.71 2.75 1xf7A28 ASP 16 HB3 -0.11 0.05 0.10 -0.04 2.70 2.70 1xf7A28 HIS 17 H -0.25 -0.07 -0.58 -0.55 8.41 6.96 1xf7A28 HIS 17 HA -0.11 0.16 0.40 -0.75 4.63 4.33 1xf7A28 HIS 17 HB2 -0.08 -0.06 0.12 -0.04 3.26 3.20 1xf7A28 HIS 17 HB3 -0.00 0.08 -0.00 -0.04 3.20 3.24 1xf7A28 HIS 17 HD2 -0.06 0.01 -0.17 -0.04 6.97 6.71 1xf7A28 HIS 17 HE1 0.01 0.08 -0.02 -0.04 7.75 7.78 1xf7A28 LEU 18 H -0.19 0.38 -0.16 -0.55 8.37 7.85 1xf7A28 LEU 18 HA -1.19 -0.00 0.22 -0.75 4.35 2.62 1xf7A28 LEU 18 HB2 -0.01 -0.00 0.04 -0.04 1.64 1.63 1xf7A28 LEU 18 HB3 -0.17 0.12 0.17 -0.04 1.64 1.71 1xf7A28 LEU 18 HG -0.03 -0.00 -0.34 -0.04 1.64 1.22 1xf7A28 LEU 18 HD13 0.09 -0.06 -0.22 -0.04 0.93 0.70 1xf7A28 LEU 18 HD23 0.15 -0.02 0.03 -0.04 0.89 1.01 1xf7A28 LYS 19 H -0.16 0.50 -0.37 -0.55 8.42 7.85 1xf7A28 LYS 19 HA -0.07 -0.02 0.35 -0.75 4.32 3.82 1xf7A28 LYS 19 HB2 -0.07 0.02 0.09 -0.04 1.87 1.87 1xf7A28 LYS 19 HB3 -0.08 0.10 0.15 -0.04 1.79 1.92 1xf7A28 LYS 19 HG2 -0.05 0.04 -0.28 -0.04 1.46 1.13 1xf7A28 LYS 19 HG3 -0.04 -0.03 -0.03 -0.04 1.46 1.32 1xf7A28 LYS 19 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.59 1xf7A28 LYS 19 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.56 1xf7A28 LYS 19 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.91 1xf7A28 LYS 19 HE3 -0.05 0.03 0.12 -0.04 2.99 3.05 1xf7A28 THR 20 H -0.08 0.43 -0.04 -0.55 8.28 8.04 1xf7A28 THR 20 HA -0.07 -0.01 0.33 -0.75 4.39 3.89 1xf7A28 THR 20 HB -0.06 0.08 0.16 -0.04 4.32 4.45 1xf7A28 THR 20 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.09 1xf7A28 HIS 21 H -0.15 0.47 -0.48 -0.55 8.41 7.71 1xf7A28 HIS 21 HA -0.12 0.03 0.32 -0.75 4.63 4.10 1xf7A28 HIS 21 HB2 -0.32 -0.05 -0.02 -0.04 3.26 2.83 1xf7A28 HIS 21 HB3 -0.80 0.17 0.11 -0.04 3.20 2.64 1xf7A28 HIS 21 HD2 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1xf7A28 HIS 21 HE1 0.09 0.03 -0.12 -0.04 7.75 7.70 1xf7A28 THR 22 H -0.17 0.64 0.09 -0.55 8.28 8.29 1xf7A28 THR 22 HA -0.32 -0.09 0.37 -0.75 4.39 3.60 1xf7A28 THR 22 HB -0.05 0.15 0.08 -0.04 4.32 4.46 1xf7A28 THR 22 HG23 0.11 -0.05 0.06 -0.04 1.22 1.30 1xf7A28 ARG 23 H -0.18 0.42 -0.96 -0.55 8.46 7.19 1xf7A28 ARG 23 HA -0.08 -0.13 0.56 -0.75 4.34 3.94 1xf7A28 ARG 23 HB2 -0.09 0.26 0.17 -0.04 1.90 2.20 1xf7A28 ARG 23 HB3 -0.06 -0.03 0.21 -0.04 1.80 1.88 1xf7A28 ARG 23 HG2 -0.08 0.22 -0.10 -0.04 1.67 1.67 1xf7A28 ARG 23 HG3 -0.05 -0.05 -0.01 -0.04 1.67 1.51 1xf7A28 ARG 23 HD2 -0.04 -0.08 -0.17 -0.04 3.22 2.89 1xf7A28 ARG 23 HD3 -0.04 -0.03 -0.09 -0.04 3.22 3.02 1xf7A28 THR 24 H -0.35 0.12 -0.94 -0.55 8.28 6.56 1xf7A28 THR 24 HA -0.13 0.13 0.57 -0.75 4.39 4.20 1xf7A28 THR 24 HB -0.24 0.13 -0.03 -0.04 4.32 4.14 1xf7A28 THR 24 HG23 -0.68 -0.05 -0.20 -0.04 1.22 0.24 1xf7A28 HIS 25 H -0.21 0.21 0.17 -0.55 8.41 8.03 1xf7A28 HIS 25 HA -0.03 0.17 0.71 -0.75 4.63 4.73 1xf7A28 HIS 25 HB2 -0.05 0.08 0.21 -0.04 3.26 3.45 1xf7A28 HIS 25 HB3 -0.02 0.02 0.04 -0.04 3.20 3.20 1xf7A28 HIS 25 HD2 -0.07 -0.03 0.11 -0.04 6.97 6.93 1xf7A28 HIS 25 HE1 0.12 0.04 -0.11 -0.04 7.75 7.75 1xf7A28 THR 26 H 0.01 0.06 0.15 -0.55 8.28 7.95 1xf7A28 THR 26 HA 0.02 0.23 0.86 -0.75 4.39 4.75 1xf7A28 THR 26 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 1xf7A28 THR 26 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 1xf7A28 GLY 27 H -0.03 -0.09 -0.14 -0.55 8.43 7.62 1xf7A28 GLY 27 HA2 -0.02 0.19 0.77 -0.51 4.01 4.45 1xf7A28 GLY 27 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.80 1xf7A28 GLU 28 H -0.02 0.13 -0.47 -0.55 8.60 7.69 1xf7A28 GLU 28 HA -0.04 0.07 0.33 -0.75 4.29 3.90 1xf7A28 GLU 28 HB2 -0.01 0.05 -0.09 -0.04 2.09 2.00 1xf7A28 GLU 28 HB3 -0.01 -0.03 -0.08 -0.04 1.99 1.83 1xf7A28 GLU 28 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1xf7A28 GLU 28 HG3 -0.02 -0.00 0.07 -0.04 2.34 2.35 1xf7A28 LYS 29 H -0.02 0.13 0.09 -0.55 8.42 8.06 1xf7A28 LYS 29 HA -0.02 0.24 0.64 -0.75 4.32 4.43 1xf7A28 LYS 29 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 1xf7A28 LYS 29 HB3 -0.02 0.12 -0.03 -0.04 1.79 1.82 1xf7A28 LYS 29 HG2 -0.02 -0.01 0.11 -0.04 1.46 1.50 1xf7A28 LYS 29 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1xf7A28 LYS 29 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1xf7A28 LYS 29 HD3 -0.02 0.06 0.02 -0.04 1.68 1.69 1xf7A28 LYS 29 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1xf7A28 LYS 29 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93